diff --git a/Cantera/clib/src/ctonedim.cpp b/Cantera/clib/src/ctonedim.cpp index e8b60b334..5d0aeafd8 100644 --- a/Cantera/clib/src/ctonedim.cpp +++ b/Cantera/clib/src/ctonedim.cpp @@ -169,8 +169,6 @@ extern "C" { } - //------------------ inlet domains ------------------------------ - int DLL_EXPORT inlet_new() { try { Inlet1D* i = new Inlet1D(); @@ -189,10 +187,11 @@ extern "C" { int DLL_EXPORT reactingsurf_new() { try { - ReactingSurf1D* i = new ReactingSurf1D(); + writelog("in reactingsurf_new\n"); + Domain1D* i = new ReactingSurf1D(); return Cabinet::cabinet()->add(i); } - catch (CanteraError) { return -1; } + catch (CanteraError) { writelog("error"); return -1; } } int DLL_EXPORT symm_new() { @@ -266,6 +265,16 @@ extern "C" { catch (CanteraError) { return -1; } } + int DLL_EXPORT reactingsurf_enableCoverageEqs(int i, int onoff) { + try { + ReactingSurf1D* srf = (ReactingSurf1D*)_bdry(i); + srf->enableCoverageEquations(onoff); + return 0; + } + + catch (CanteraError) { return -1; } + } + //------------------ stagnation flow domains -------------------- int DLL_EXPORT stflow_new(int iph, int ikin, int itr) { @@ -424,9 +433,9 @@ extern "C" { } int DLL_EXPORT sim1D_setRefineCriteria(int i, int dom, double ratio, - double slope, double curve) { + double slope, double curve, double prune) { try { - _sim1D(i)->setRefineCriteria(dom, ratio, slope, curve); + _sim1D(i)->setRefineCriteria(dom, ratio, slope, curve, prune); return 0; } catch (CanteraError) { return -1; } @@ -491,4 +500,31 @@ extern "C" { catch (CanteraError) { return -1; } } + int DLL_EXPORT sim1D_setMaxJacAge(int i, int ss_age, int ts_age) { + try { + _sim1D(i)->setJacAge(ss_age, ts_age); + return 0; + } + catch (CanteraError) { return -1; } + } + + int DLL_EXPORT sim1D_timeStepFactor(int i, double tfactor) { + try { + _sim1D(i)->setTimeStepFactor(tfactor); + return 0; + } + catch (CanteraError) { return -1; } + } + + int DLL_EXPORT sim1D_setTimeStepLimits(int i, double tsmin, double tsmax) { + try { + if (tsmin > 0.0) + _sim1D(i)->setMinTimeStep(tsmin); + if (tsmax > 0.0) + _sim1D(i)->setMaxTimeStep(tsmax); + return 0; + } + catch (CanteraError) { return -1; } + } + } diff --git a/Cantera/clib/src/ctonedim.h b/Cantera/clib/src/ctonedim.h index f7ac5ed1f..b63c6fe06 100644 --- a/Cantera/clib/src/ctonedim.h +++ b/Cantera/clib/src/ctonedim.h @@ -28,7 +28,9 @@ extern "C" { double DLL_IMPORT bdry_temperature(int i); double DLL_IMPORT bdry_massFraction(int i, int k); double DLL_IMPORT bdry_mdot(int i); + int DLL_IMPORT reactingsurf_setkineticsmgr(int i, int j); + int DLL_IMPORT reactingsurf_enableCoverageEqs(int i, int onoff); int DLL_IMPORT inlet_new(); int DLL_IMPORT outlet_new(); @@ -55,7 +57,7 @@ extern "C" { int DLL_IMPORT sim1D_solve(int i, int loglevel, int refine_grid); int DLL_IMPORT sim1D_refine(int i, int loglevel); int DLL_IMPORT sim1D_setRefineCriteria(int i, int dom, double ratio, - double slope, double curve); + double slope, double curve, double prune); int DLL_IMPORT sim1D_save(int i, char* fname, char* id, char* desc); int DLL_IMPORT sim1D_restore(int i, char* fname, char* id); @@ -65,6 +67,10 @@ extern "C" { double DLL_IMPORT sim1D_workValue(int i, int idom, int icomp, int localPoint); int DLL_IMPORT sim1D_eval(int i, double rdt, int count); + int DLL_IMPORT sim1D_setMaxJacAge(int i, int ss_age, int ts_age); + int DLL_IMPORT sim1D_timeStepFactor(int i, double tfactor); + int DLL_IMPORT sim1D_setTimeStepLimits(int i, double tsmin, double tsmax); + } diff --git a/Cantera/clib/src/ctsurf.cpp b/Cantera/clib/src/ctsurf.cpp index 4bd3752ca..2e60e63cb 100755 --- a/Cantera/clib/src/ctsurf.cpp +++ b/Cantera/clib/src/ctsurf.cpp @@ -65,6 +65,11 @@ extern "C" { return 0; } + int DLL_EXPORT surf_setcoveragesbyname(int i, char* c) { + _surfphase(i)->setCoveragesByName(string(c)); + return 0; + } + int DLL_EXPORT surf_getcoverages(int i, double* c) { _surfphase(i)->getCoverages(c); return 0; diff --git a/Cantera/clib/src/ctsurf.h b/Cantera/clib/src/ctsurf.h index 03123173a..395088564 100755 --- a/Cantera/clib/src/ctsurf.h +++ b/Cantera/clib/src/ctsurf.h @@ -48,7 +48,7 @@ extern "C" { double DLL_IMPORT surface_temperature(int i); int DLL_IMPORT surface_settemperature(int i, double t); int DLL_IMPORT surface_setcoverages(int i, double* c); - + int DLL_EXPORT surf_setcoveragesbyname(int i, char* c); } #endif diff --git a/Cantera/matlab/Makefile.in b/Cantera/matlab/Makefile.in index f70b967a0..697fab509 100644 --- a/Cantera/matlab/Makefile.in +++ b/Cantera/matlab/Makefile.in @@ -29,7 +29,7 @@ LIB_DEPS = $(CANTERA_LIBDIR)/libcantera.a $(CANTERA_LIBDIR)/libzeroD.a \ all: cantera/ctmethods.@mex_ext@ cantera/ctmethods.@mex_ext@: $(SRCS) $(LIB_DEPS) - @PYTHON_CMD@ setup_matlab.py @buildlib@ @CT_SHARED_LIB@ '$(LIBS)' + @PYTHON_CMD@ setup_matlab.py @prefix@/bin @buildlib@ @CT_SHARED_LIB@ '$(LIBS)' (@MATLAB_CMD@ -nodesktop -nojvm -nosplash -r setup) rm -f setup.m diff --git a/Cantera/matlab/cantera/1D/@Domain1D/Domain1D.m b/Cantera/matlab/cantera/1D/@Domain1D/Domain1D.m index d9e54ca55..efa53d210 100755 --- a/Cantera/matlab/cantera/1D/@Domain1D/Domain1D.m +++ b/Cantera/matlab/cantera/1D/@Domain1D/Domain1D.m @@ -6,16 +6,27 @@ d.dom_id = -1; if nargin == 1 d.dom_id = domain_methods(0, a); elseif nargin == 2 + % a stagnation flow if a == 1 if isa(b,'Solution') d.dom_id = domain_methods(0, 1, thermo_hndl(b), kinetics_hndl(b), ... trans_hndl(b)); else - error('Wrong argument type. Expecting instance of class Solution.') + error('Wrong argument type. Expecting instance of class Solution.'); end + elseif a == 6 + if isa(b,'Interface') + d.dom_id = domain_methods(0, 6, kinetics_hndl(b)); + else + error('Wrong argument type. Expecting instance of class Interface.'); + end + else + error('wrong object type'); end + end if d.dom_id < 0 error(geterr); end +d.domain_type = a; d = class(d, 'Domain1D'); diff --git a/Cantera/matlab/cantera/1D/@Domain1D/setCoverageEqs.m b/Cantera/matlab/cantera/1D/@Domain1D/setCoverageEqs.m new file mode 100644 index 000000000..6ea7c4d9d --- /dev/null +++ b/Cantera/matlab/cantera/1D/@Domain1D/setCoverageEqs.m @@ -0,0 +1,20 @@ +function d = setCoverageEqs(d,onoff) +% SETCOVERAGEEQS - Enable or disable solving the coverage equations. +% +if d.domain_type ~= 6 + error('Wrong domain type. Expected a reacting surface domain.') +end + +ion = -1; +if isa(onoff,'char') + if strcmp(onoff,'on') | strcmp(onoff,'yes') + ion = 1; + elseif strcmp(onoff,'off') | strcmp(onoff,'no') + ion = 0; + else + error(strcat('unknown option: ',onoff)) + end +elseif isa(onoff,'numeric') + ion = onoff; +end +domain_methods(d.dom_id, 120, ion); \ No newline at end of file diff --git a/Cantera/matlab/cantera/1D/@Stack/display.m b/Cantera/matlab/cantera/1D/@Stack/display.m index 4a93e77b2..368ba7333 100644 --- a/Cantera/matlab/cantera/1D/@Stack/display.m +++ b/Cantera/matlab/cantera/1D/@Stack/display.m @@ -1,5 +1,7 @@ function display(s, fname) -% DISPLAY - show all domains. +% DISPLAY - show all domains. +% +% fname - file to write summary to. If omitted, output is to the screen. % if nargin == 1 fname = '-'; diff --git a/Cantera/matlab/cantera/1D/@Stack/private/stack_methods.m b/Cantera/matlab/cantera/1D/@Stack/private/stack_methods.m index caf710b04..b4df11529 100644 --- a/Cantera/matlab/cantera/1D/@Stack/private/stack_methods.m +++ b/Cantera/matlab/cantera/1D/@Stack/private/stack_methods.m @@ -1,4 +1,4 @@ -function v = stack_methods(n, job, a, b, c, d, e) +function v = stack_methods(n, job, a, b, c, d, e, f) % STACK_METHODS - converter function for methods of class Stack % % All Cantera functions and methods are handled by the single MEX @@ -17,6 +17,9 @@ elseif nargin == 6 v = ctmethods(90, n, job, a, b, c, d); elseif nargin == 7 v = ctmethods(90, n, job, a, b, c, d, e); +elseif nargin == 8 + v = ctmethods(90, n, job, a, b, c, d, e, f); else - error('wrong number of arguments'); + error('too many arguments'); end + \ No newline at end of file diff --git a/Cantera/matlab/cantera/1D/@Stack/setMaxJacAge.m b/Cantera/matlab/cantera/1D/@Stack/setMaxJacAge.m new file mode 100644 index 000000000..1bba4127b --- /dev/null +++ b/Cantera/matlab/cantera/1D/@Stack/setMaxJacAge.m @@ -0,0 +1,8 @@ +function setMaxJacAge(s, ss_age, ts_age) +% SETMAXJACAGE - Set the number of times the Jacobian will be used +% before it is recomputed. +% +if nargin == 2 + ts_age = ss_age; +end +stack_methods(s.stack_id, 114, ss_age, ts_age); diff --git a/Cantera/matlab/cantera/1D/@Stack/setRefineCriteria.m b/Cantera/matlab/cantera/1D/@Stack/setRefineCriteria.m index 897c92119..41cb4b173 100644 --- a/Cantera/matlab/cantera/1D/@Stack/setRefineCriteria.m +++ b/Cantera/matlab/cantera/1D/@Stack/setRefineCriteria.m @@ -1,5 +1,30 @@ -function d = setRefineCriteria(d, n, ratio, slope, curve) -% SETREFINECRITERIA - +function d = setRefineCriteria(d, n, ratio, slope, curve, prune) +% SETREFINECRITERIA - Set the criteria used to refine the grid. +% +% n -- domain number beginning with domain 1 at the left +% ratio -- maximum size ratio between adjacent cells +% slope -- maximum relative difference in value between +% adjacent points +% curve -- maximum relative difference in slope between +% adjacent cells +% prune -- minimum value for slope or curve for which points +% will be retained in the grid. If the computed +% slope or curve value is below prune for all +% components, it will be deleted, unless either +% neighboring point is already marked for deletion. % -stack_methods(d.stack_id, 106, n, ratio, slope, curve); +if nargin < 3 + ratio = 10.0; +end +if nargin < 4 + slope = 0.8; +end +if nargin < 5 + curve = 0.8; +end +if nargin < 6 + prune = -0.1; +end + +stack_methods(d.stack_id, 106, n, ratio, slope, curve, prune); diff --git a/Cantera/matlab/cantera/1D/@Stack/setTimeStep.m b/Cantera/matlab/cantera/1D/@Stack/setTimeStep.m new file mode 100644 index 000000000..ccad96246 --- /dev/null +++ b/Cantera/matlab/cantera/1D/@Stack/setTimeStep.m @@ -0,0 +1,12 @@ +function setTimeStep(s, stepsize, steps) +% SETTIMESTEP - Specify a sequence of time steps. +% +% stepsize - initial step size (s) +% steps - array of number of steps to take before +% re-attempting solution of steady-state problem. For +% example, steps = [1, 2, 5, 10] would cause one time +% step to be taken first the the steady-state +% solution attempted. If this failed, two time steps +% would be taken, etc. + +stack_methods(s.stack_id, 112, stepsize, length(steps), steps) diff --git a/Cantera/matlab/cantera/1D/Surface.m b/Cantera/matlab/cantera/1D/Surface.m index fc3493426..dfcf3cf5f 100644 --- a/Cantera/matlab/cantera/1D/Surface.m +++ b/Cantera/matlab/cantera/1D/Surface.m @@ -1,9 +1,15 @@ -function m = Surface(id) +function m = Surface(id, surface_mech) % SURFACE - Return a Domain1D instance representing a non-reacting -% surface. -m = Domain1D(3); -if nargin == 0 - setID(m,'surface'); +% or reacting surface. +if nargin < 2 + m = Domain1D(3); + if nargin == 0 + setID(m,'surface'); + elseif nargin == 1 + setID(m,id); + end else + m = Domain1D(6, surface_mech) setID(m,id); end + diff --git a/Cantera/matlab/cantera/1D/nComponents.m b/Cantera/matlab/cantera/1D/nComponents.m new file mode 100644 index 000000000..b2ff8269e --- /dev/null +++ b/Cantera/matlab/cantera/1D/nComponents.m @@ -0,0 +1,2 @@ +function n = nComponents(d) +n = domain_methods(d.dom_id, 11) diff --git a/Cantera/matlab/cantera/1D/npflame_init.m b/Cantera/matlab/cantera/1D/npflame_init.m new file mode 100644 index 000000000..e0c0a0699 --- /dev/null +++ b/Cantera/matlab/cantera/1D/npflame_init.m @@ -0,0 +1,117 @@ +function flame = npflame_init(gas, left, flow, right, fuel, oxidizer, nuox) +% FLAME - create a non-premixed flame object. +% +% gas -- object representing the gas. This object will be used to +% compute all required thermodynamic, kinetic, and transport +% properties. The state of this object should be set +% to an estimate of the gas state emerging from the +% burner before calling StagnationFlame. +% +% left -- object representing the left inlet, which must be +% created using function Inlet. +% +% flow -- object representing the flow, created with +% function AxisymmetricFlow. +% +% right -- object representing the right inlet, which must be +% created using function Inlet. +% + +% Check input parameters +if nargin ~= 7 + error('wrong number of input arguments.'); +end + +if ~isIdealGas(gas) + error('gas object must represent an ideal gas mixture.'); +end +if ~isInlet(left) + error('left inlet object of wrong type.'); +end +if ~isFlow(flow) + error('flow object of wrong type.'); +end +if ~isInlet(right) + error('right inlet object of wrong type.'); +end + +% create the container object +flame = Stack([left flow right]); + +% set default initial profiles. +rho0 = density(gas); + +wt = molecularWeights(gas); + +% find the fuel and oxidizer +ifuel = speciesIndex(gas,fuel); +ioxidizer = speciesIndex(gas,oxidizer); +ih = speciesIndex(gas,'H'); + +s = nuox*wt(ioxidizer)/wt(ifuel); +y0f = massFraction(left,ifuel); +y0ox = massFraction(right,ioxidizer); +phi = s*y0f/y0ox; +zst = 1.0/(1.0 + phi); + +% compute stoichiometric adiabatic flame temperature +nsp = nSpecies(gas); +tf = temperature(left); +tox = temperature(right); + +for n = 1:nsp + yox(n) = massFraction(right,n); + yf(n) = massFraction(left,n); + ystoich(n) = zst*yf(n) + (1.0 - zst)*yox(n); +end + +set(gas,'T',temperature(left),'P',pressure(gas),'Y',ystoich); +equilibrate(gas,'HP'); +teq = temperature(gas); +yeq = massFractions(gas); + +% estimated strain rate +zz = z(flow); +dz = zz(end) - zz(1); +vleft = massFlux(left)/rho0; +vright = massFlux(right)/rho0; +a = (abs(vleft) + abs(vright))/dz; +diff = mixDiffCoeffs(gas); +f = sqrt(a/(2.0*diff(ioxidizer))); + +x0 = massFlux(left)*dz/(massFlux(left) + massFlux(right)); + +nz = nPoints(flow) +for j = 1:nz + x = zz(j); + zeta = f*(x - x0); + zmix = 0.5*(1.0 - erf(zeta)); + zm(j) = zmix; + u(j) = a*(x0 - zz(j)); + v(j) = a; + if zmix > zst + for n = 1:nsp + y(j,n) = yeq(n) + (zmix - zst)*(yf(n) - yeq(n))/(1.0 - zst); + end + t(j) = teq + (tf - teq)*(zmix - zst)/(1.0 - zst); + else + for n = 1:nsp + y(j,n) = yox(n) + zmix*(yeq(n) - yox(n))/zst; + end + t(j) = tox + zmix*(teq - tox)/zst; + end +end + +zrel = zz/dz; + +setProfile(flame, 2, {'u', 'V'}, [zrel; u; v]); + +setProfile(flame, 2, 'T', [zrel; t] ); + +for n = 1:nsp + nm = speciesName(gas,n); + setProfile(flame, 2, nm, [zrel; transpose(y(:,n))]) +end + +% set minimal grid refinement criteria +setRefineCriteria(flame, 2, 10.0, 0.99, 0.99); \ No newline at end of file diff --git a/Cantera/matlab/cantera/@Interface/Interface.m b/Cantera/matlab/cantera/@Interface/Interface.m new file mode 100644 index 000000000..ac28888b4 --- /dev/null +++ b/Cantera/matlab/cantera/@Interface/Interface.m @@ -0,0 +1,27 @@ +function s = Interface(src, id, p1, p2, p3, p4) +% Interface - class Interface constructor. +% +% +if nargin ~= 3 + error('wrong number of arguments'); +end +doc = XML_Node('doc',src); +node = findByID(doc,id); +t = ThermoPhase(node); +if nargin == 2 + k = Kinetics(node,t); +elseif nargin == 3 + k = Kinetics(node,t,p1); +elseif nargin == 4 + k = Kinetics(node,t,p1,p2); +elseif nargin == 5 + k = Kinetics(node,t,p1,p2,p3); +elseif nargin == 6 + k = Kinetics(node,t,p1,p2,p3,p4); +end + +s.kin = k; +s.th = t; +s = class(s,'Interface',t,k); + + diff --git a/Cantera/matlab/cantera/@Interface/concentrations.m b/Cantera/matlab/cantera/@Interface/concentrations.m new file mode 100644 index 000000000..63f3e297a --- /dev/null +++ b/Cantera/matlab/cantera/@Interface/concentrations.m @@ -0,0 +1,17 @@ +function c = concentrations(s) +% CONCENTRATIONS - Surface concentrations +% +c = surfmethods(thermo_hndl(s), 101); +if nargout == 0 + figure + set(gcf,'Name','Concentrations') + bar(c); + colormap(summer); + nm = speciesNames(s); + legend(nm); + xlabel('Species Number'); + ylabel('Concentration [kmol/m2]'); + title('Surface Species Concentrations'); +end + + diff --git a/Cantera/matlab/cantera/@Interface/coverages.m b/Cantera/matlab/cantera/@Interface/coverages.m new file mode 100644 index 000000000..ea5b9dec1 --- /dev/null +++ b/Cantera/matlab/cantera/@Interface/coverages.m @@ -0,0 +1,17 @@ +function c = coverages(s) +% COVERAGES - Surface coverages +% +c = surfmethods(thermo_hndl(s), 101); +if nargout == 0 + figure + set(gcf,'Name','Coverages') + bar(c); + colormap(summer); + nm = speciesNames(s); + legend(nm); + xlabel('Species Number'); + ylabel('Coverage'); + title('Surface Species Coverages'); +end + + diff --git a/Cantera/matlab/cantera/@Interface/private/surfmethods.m b/Cantera/matlab/cantera/@Interface/private/surfmethods.m new file mode 100644 index 000000000..e62c740f4 --- /dev/null +++ b/Cantera/matlab/cantera/@Interface/private/surfmethods.m @@ -0,0 +1,25 @@ +function v = surfmethods(n, job, a, b, c, d, e, f) +% SURFMETHODS - converter function for methods of class Stack +% +% All Cantera functions and methods are handled by the single MEX +% file 'ctmethods.' This function is provided only for convenience, +% and simply calls ctmethods with a flag associated with this class +% as the first parameter, followed by the input arguments. +if nargin == 2 + v = ctmethods(100, n, job); +elseif nargin == 3 + v = ctmethods(100, n, job, a); +elseif nargin == 4 + v = ctmethods(100, n, job, a, b); +elseif nargin == 5 + v = ctmethods(100, n, job, a, b, c); +elseif nargin == 6 + v = ctmethods(100, n, job, a, b, c, d); +elseif nargin == 7 + v = ctmethods(100, n, job, a, b, c, d, e); +elseif nargin == 8 + v = ctmethods(100, n, job, a, b, c, d, e, f); +else + error('too many arguments'); +end + \ No newline at end of file diff --git a/Cantera/matlab/cantera/@Interface/setCoverages.m b/Cantera/matlab/cantera/@Interface/setCoverages.m new file mode 100644 index 000000000..637c5847b --- /dev/null +++ b/Cantera/matlab/cantera/@Interface/setCoverages.m @@ -0,0 +1,17 @@ +function setCoverages(s,cov) +% SETCOVERAGES - set surface coverages +% +if isa(cov,'double') + sz = length(cov); + if sz == nSpecies(s) + surfmethods(thermo_hndl(s), 3, cov); + else + error('wrong size for coverage array'); + end +elseif isa(cov,'char') + surfmethods(thermo_hndl(s), 5, cov); +end + + + + diff --git a/Cantera/matlab/cantera/@Kinetics/Kinetics.m b/Cantera/matlab/cantera/@Kinetics/Kinetics.m index 109643900..cd2d4437e 100755 --- a/Cantera/matlab/cantera/@Kinetics/Kinetics.m +++ b/Cantera/matlab/cantera/@Kinetics/Kinetics.m @@ -33,15 +33,15 @@ end k.owner = 1; ixml = hndl(r); -iphase = hndl(ph) +iphase = thermo_hndl(ph); if nargin > 2 - ineighbor1 = hndl(neighbor1) + ineighbor1 = thermo_hndl(neighbor1) if nargin > 3 - ineighbor2 = hndl(neighbor2) + ineighbor2 = thermo_hndl(neighbor2) if nargin > 4 - ineighbor3 = hndl(neighbor3) + ineighbor3 = thermo_hndl(neighbor3) if nargin > 5 - ineighbor4 = hndl(neighbor4) + ineighbor4 = thermo_hndl(neighbor4) end end end diff --git a/Cantera/matlab/cantera/@Kinetics/advanceCoverages.m b/Cantera/matlab/cantera/@Kinetics/advanceCoverages.m new file mode 100644 index 000000000..e8a818de0 --- /dev/null +++ b/Cantera/matlab/cantera/@Kinetics/advanceCoverages.m @@ -0,0 +1,5 @@ +function advanceCoverages(k, dt) +% ADVANCECOVERAGES - advance the surface coverages forward in time holding the bulk phase concentrations fixed. +% +kinetics_set(k.id, 5, 0, dt); + diff --git a/Cantera/matlab/cantera/@Kinetics/setMultiplier.m b/Cantera/matlab/cantera/@Kinetics/setMultiplier.m index cb5d441eb..f3d9890e1 100755 --- a/Cantera/matlab/cantera/@Kinetics/setMultiplier.m +++ b/Cantera/matlab/cantera/@Kinetics/setMultiplier.m @@ -1,4 +1,4 @@ -function setMultiplier(a,i,v) +function setMultiplier(a,irxn,v) % SETMULTIPLIER Set the rate of progress multiplier. % % SETMULTIPLIER(K, IRXN, V) sets the multipler for reaction IRXN @@ -6,5 +6,19 @@ function setMultiplier(a,i,v) % % see also: MULTIPLIER % -kinetics_set(a.id,1,i,v); +if nargin == 2 + v = irxn; + m = nReactions(a); + irxn = [1:m]'; + n = 1; +else + [m, n] = size(irxn); +end + +for jm = 1:m + for jn = 1:n + kinetics_set(a.id,1,irxn(jm,jn),v); + end +end + diff --git a/Cantera/matlab/cantera/@Solution/Solution.m b/Cantera/matlab/cantera/@Solution/Solution.m index 381d4c6b5..3cc477ae7 100755 --- a/Cantera/matlab/cantera/@Solution/Solution.m +++ b/Cantera/matlab/cantera/@Solution/Solution.m @@ -1,4 +1,4 @@ -function s = Solution(x, r) +function s = Solution(src, id) % SOLUTION - class Solution constructor. % % Class Solution represents solutions of multiple species. A @@ -27,30 +27,17 @@ function s = Solution(x, r) % % See also: ThermoPhase, Kinetics, Transport % +doc = XML_Node('doc',src); if nargin == 1 - trmodel = 'None'; -elseif nargin == 2 - trmodel = r; + node = findByName(doc,'phase'); else - error('wrong number of arguments'); + node = findByID(doc,id); end - -if isa(x,'Solution') - s = x; - return -elseif isa(x,'XML_Node') - xp = x; -else - doc = XML_Node('doc'); - build(doc, x, 1); - write(doc,'xp.out'); - xp = child(doc,'ctml/phase'); -end -t = ThermoPhase(xp); -k = Kinetics(xp,t); +t = ThermoPhase(node); +k = Kinetics(node,t); s.kin = k; s.th = t; -tr = Transport(trmodel,t,4); +tr = Transport(node,t,'default',4); s.tr = tr; s = class(s,'Solution',t,k,tr); diff --git a/Cantera/matlab/cantera/@ThermoPhase/moleFraction.m b/Cantera/matlab/cantera/@ThermoPhase/moleFraction.m new file mode 100644 index 000000000..1c1f982fa --- /dev/null +++ b/Cantera/matlab/cantera/@ThermoPhase/moleFraction.m @@ -0,0 +1,19 @@ +function x = moleFraction(s, species) + +x = 0.0; +xarray = moleFractions(s); +if isa(species,'char') + k = speciesIndex(s, species); + if k > 0 + x = xarray(k); + end + +elseif isa(species,'cell') + n = length(species); + for j = 1:n + k = speciesIndex(s, species{j}); + if k > 0 + x(j) = xarray(k); + end + end +end diff --git a/Cantera/matlab/cantera/@Transport/Transport.m b/Cantera/matlab/cantera/@Transport/Transport.m index fd97a95d1..00aad71f9 100755 --- a/Cantera/matlab/cantera/@Transport/Transport.m +++ b/Cantera/matlab/cantera/@Transport/Transport.m @@ -1,4 +1,4 @@ -function tr = Transport(model, th, loglevel) +function tr = Transport(xml_phase, th, model, loglevel) %TRANSPORT Transport class constructor. % % k = TRANSPORT(model, p, loglevel) creates a transport @@ -8,14 +8,23 @@ function tr = Transport(model, th, loglevel) % model. The phase object must have already been created. % tr.id = 0; -if nargin == 3 +if nargin == 4 tr.th = th; - tr.model = model; - tr.id = trans_get(hndl(th), -1, model, loglevel) ; + if model == 'default' + try + node = child(xml_phase,'transport'); + tr.model = attrib(node,'model'); + catch + tr.model = ''; + end + else + tr.model = model; + end + tr.id = trans_get(hndl(th), -1, tr.model, loglevel) ; tr = class(tr,'Transport'); elseif isa(model,'Transport') tr = model; else - error('syntax error') + error('syntax error'); end diff --git a/Cantera/matlab/cantera/@Wall/setKinetics.m b/Cantera/matlab/cantera/@Wall/setKinetics.m new file mode 100644 index 000000000..dd78dd3d7 --- /dev/null +++ b/Cantera/matlab/cantera/@Wall/setKinetics.m @@ -0,0 +1,14 @@ +function setKinetics(w, left, right) +% SETKINETICS - Specify the left and right surface reaction mechanisms. +% +ileft = 0; +iright = 0; +if isa(left,'Kinetics') + ileft = kinetics_hndl(left); +end + +if isa(right,'Kinetics') + iright = kinetics_hndl(right); +end +wallmethods(12, wall_hndl(w), ileft, iright); + diff --git a/Cantera/matlab/cantera/@XML_Node/XML_Node.m b/Cantera/matlab/cantera/@XML_Node/XML_Node.m index 6fd9228fd..341c72eb8 100644 --- a/Cantera/matlab/cantera/@XML_Node/XML_Node.m +++ b/Cantera/matlab/cantera/@XML_Node/XML_Node.m @@ -1,24 +1,19 @@ -function x = XML_Node(name, src, root, wrap) -%XML_Node Cantera XML_Node class constructor +function x = XML_Node(name, src, wrap) +% +% XML_Node Cantera XML_Node class constructor % x.id = 0; -x.root = 0; -if nargin == 4 +if nargin == 3 x.id = wrap; - x.root = root; -elseif nargin > 0 - % create an empty node with name 'name' - x.id = ctmethods(10,0,0,name); % newxml(name) +elseif nargin == 2 + % read tree from a file + x.id = ctmethods(10,15,0,src); % newxml(name) if x.id < 0 error(geterr); end -end -if nargin > 2 - x.root = root; +elseif nargin == 1 + x.id = ctmethods(10,0,0,name); end x = class(x,'XML_Node'); -if nargin > 1 & nargin < 4 - build(x, src); -end diff --git a/Cantera/matlab/cantera/@XML_Node/addChild.m b/Cantera/matlab/cantera/@XML_Node/addChild.m new file mode 100644 index 000000000..77d294abf --- /dev/null +++ b/Cantera/matlab/cantera/@XML_Node/addChild.m @@ -0,0 +1,3 @@ +function n = addChild(root, id) +% +n = ctmethods(10, 10, root.id, id); diff --git a/Cantera/matlab/cantera/@XML_Node/attrib.m b/Cantera/matlab/cantera/@XML_Node/attrib.m index 30ed919f0..d86d93f9b 100644 --- a/Cantera/matlab/cantera/@XML_Node/attrib.m +++ b/Cantera/matlab/cantera/@XML_Node/attrib.m @@ -1,9 +1,9 @@ -function x = attrib(x, key) +function a = attrib(x, key) if nargin ~= 2 | ~isa(key,'char') error('Syntax error. Type "help attrib" for more information.') end -iok = ctmethods(10, 20, x.id, key); +a = ctmethods(10, 20, x.id, key); diff --git a/Cantera/matlab/cantera/@XML_Node/child.m b/Cantera/matlab/cantera/@XML_Node/child.m index 410398af1..c358cbcc8 100644 --- a/Cantera/matlab/cantera/@XML_Node/child.m +++ b/Cantera/matlab/cantera/@XML_Node/child.m @@ -1,6 +1,6 @@ function v = child(x, loc) id = ctmethods(10, 6, x.id, loc); -v = XML_Node('', '', x.root, id); +v = XML_Node('', '', id); diff --git a/Cantera/matlab/cantera/@XML_Node/findByID.m b/Cantera/matlab/cantera/@XML_Node/findByID.m new file mode 100644 index 000000000..bf0fa6e2e --- /dev/null +++ b/Cantera/matlab/cantera/@XML_Node/findByID.m @@ -0,0 +1,6 @@ +function x = findByID(root, id) +% FINDBYID - Find an XML element by ID +% +index = ctmethods(10, 8, root.id, id); +x = XML_Node('','', index); + diff --git a/Cantera/matlab/cantera/@XML_Node/findByName.m b/Cantera/matlab/cantera/@XML_Node/findByName.m new file mode 100644 index 000000000..b3239347e --- /dev/null +++ b/Cantera/matlab/cantera/@XML_Node/findByName.m @@ -0,0 +1,6 @@ +function x = findByName(root, name) +% FINDBYNAME - Find an XML element by name +% +index = ctmethods(10, 9, root.id, name); +x = XML_Node('','', index); + diff --git a/Cantera/matlab/cantera/@XML_Node/nChildren.m b/Cantera/matlab/cantera/@XML_Node/nChildren.m new file mode 100644 index 000000000..fd5dd22b0 --- /dev/null +++ b/Cantera/matlab/cantera/@XML_Node/nChildren.m @@ -0,0 +1,3 @@ +function n = nChildren(root, id) +% +n = ctmethods(10, 10, root.id, id); diff --git a/Cantera/matlab/cantera/GRI30.m b/Cantera/matlab/cantera/GRI30.m index 9ec68b7e8..2ab2d1775 100755 --- a/Cantera/matlab/cantera/GRI30.m +++ b/Cantera/matlab/cantera/GRI30.m @@ -19,9 +19,13 @@ function s = GRI30(tr) % g3 = GRI30('Multi') % miulticomponent transport properties % if nargin == 0 - s = Solution('gri30.xml'); + s = Solution('gri30.cti','gri30'); elseif nargin == 1 - s = Solution('gri30.xml',tr); + if strcmp(tr,'Mix') + s = Solution('gri30.cti','gri30_mix'); + elseif strcmp(tr,'Multi') + s = Solution('gri30.cti','gri30_multi'); + end else - error('wrong number of arguments') + error('wrong number of arguments'); end diff --git a/Cantera/matlab/cantera/IdealGasMix.m b/Cantera/matlab/cantera/IdealGasMix.m index 47720dc58..17810a64b 100755 --- a/Cantera/matlab/cantera/IdealGasMix.m +++ b/Cantera/matlab/cantera/IdealGasMix.m @@ -1,4 +1,4 @@ -function s = IdealGasMix(a,b,c,d) +function s = IdealGasMix(a,b,c) % IDEALGASMIX - Create a Solution instance representing an ideal gas mixture. % % gas1 = IdealGasMix('ctml_file'[,'transport_model']) @@ -34,13 +34,12 @@ function s = IdealGasMix(a,b,c,d) dotloc = findstr(a,'.'); if dotloc > 1 ext = a(dotloc:end); - if ext == '.xml'; + if ~strcmp(ext,'.inp') if nargin == 1 s = Solution(a); elseif nargin == 2 s = Solution(a, b); end - set(s,'P',oneatm); return end end @@ -48,13 +47,9 @@ end if nargin == 1 b = '-'; c = '-'; - d = 'None'; elseif nargin == 2 c = '-'; - d = 'None'; -elseif nargin == 3 - d = 'None'; end -xml = ck2ctml(a,b,c); -s = Solution(xml,d); +xml = ck2cti(a,b,c); +s = Solution(xml); set(s,'P',oneatm); diff --git a/Cantera/matlab/cantera/ck2cti.m b/Cantera/matlab/cantera/ck2cti.m new file mode 100644 index 000000000..f424b4e6e --- /dev/null +++ b/Cantera/matlab/cantera/ck2cti.m @@ -0,0 +1,43 @@ +function f = ck2cti(infile, thermo, transport) +% CK2CTI - Convert a Chemkin-compatible reaction mechanism file to +% Cantera format. +% +% f = ck2cti('chem.inp') +% f = ck2cti('chem.inp', 'therm.dat') +% f = ck2cti('chem.inp', 'therm.dat', 'tran.dat') +% +% These 3 statements all create a Cantera input file 'chem.cti.' In +% the first case, the CK-format file contains all required species +% thermo data, while in the second case some or all thermo data is +% read from file 'therm.dat.' In the third form, the input file +% created will also contain transport property parameters. The +% function return value is a string containing the output file +% name. +% +prog = [ctbin,'/ck2cti']; + +if nargin == 0 + error('input file name must be supplied') +elseif nargin == 1 + thermo = '-'; + transport = '-'; +elseif nargin == 2 + transport = '-'; +end + +dotloc = findstr(infile,'.'); +if dotloc > 1 + idtag = infile(1:dotloc-1); + outfile = [idtag '.cti']; +else + idtag = infile; + outfile = [infile '.cti']; +end + +iok = system([prog,' -i ',infile,' -t ',thermo,' -tr ',transport, ... + ' -id ',idtag,' > ',outfile]); +if iok + error(['Error occurred while running ck2cti. Check file ck2cti.log' ... + ' for error messages.']); +end +f = outfile; diff --git a/Cantera/matlab/cantera/cleanup.m b/Cantera/matlab/cantera/cleanup.m new file mode 100644 index 000000000..5cbe90607 --- /dev/null +++ b/Cantera/matlab/cantera/cleanup.m @@ -0,0 +1,4 @@ +function cleanup() +% CLEANUP - Delete all stored Cantera objects and reclaim memory +% +ctmethods(0, 4); diff --git a/Cantera/matlab/cantera/examples/catcomb.m b/Cantera/matlab/cantera/examples/catcomb.m index 1b73dd05e..a6685af6a 100644 --- a/Cantera/matlab/cantera/examples/catcomb.m +++ b/Cantera/matlab/cantera/examples/catcomb.m @@ -209,7 +209,7 @@ disp(e); %%%%%%%%%% make plots %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -figure(1); +clf; subplot(3,3,1); plotSolution(sim1D, 'flow', 'T'); title('Temperature [K]'); diff --git a/Cantera/matlab/cantera/examples/diffflame.m b/Cantera/matlab/cantera/examples/diffflame.m new file mode 100644 index 000000000..4a3f1162c --- /dev/null +++ b/Cantera/matlab/cantera/examples/diffflame.m @@ -0,0 +1,134 @@ +% DIFFFLAME - A non-premixed opposed-jet flame. +% +% + +help diffflame +disp('press any key to begin the simulation'); +pause + + +t0 = cputime; % record the starting time + + +% parameter values +p = oneatm; % pressure +tin = 300.0; % inlet temperature +mdot_o = 0.72; % air, kg/m^2/s +mdot_f = 0.24; % fuel, kg/m^2/s + +rxnmech = 'gri30.xml'; % reaction mechanism file +transport = 'Mix'; % transport model +comp1 = 'O2:0.21, N2:0.78, AR:0.01'; % air composition +comp2 = 'C2H6:1'; % fuel composition + +initial_grid = 0.02*[0.0 0.2 0.4 0.6 0.8 1.0]; % m + +tol_ss = [1.0e-5 1.0e-12]; % [rtol atol] for steady-state + % problem +tol_ts = [1.0e-3 1.0e-4]; % [rtol atol] for time stepping + +loglevel = 1; % amount of diagnostic output (0 + % to 5) + +refine_grid = 1; % 1 to enable refinement, 0 to + % disable + + +%%%%%%%%%%%%%%%% create the gas object %%%%%%%%%%%%%%%%%%%%%%%% +% +% This object will be used to evaluate all thermodynamic, kinetic, +% and transport properties +% +gas = GRI30('Mix') + +% set its state to that of the fuel (arbitrary) +set(gas,'T', tin, 'P', p, 'X', comp2); + + + +%%%%%%%%%%%%%%%% create the flow object %%%%%%%%%%%%%%%%%%%%%%% + +f = AxisymmetricFlow(gas,'flow'); + +set(f, 'P', p, 'grid', initial_grid); +set(f, 'tol', tol_ss, 'tol-time', tol_ts); + + + +%%%%%%%%%%%%%%% create the air inlet %%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% +% The temperature, mass flux, and composition (relative molar) may be +% specified. +% +inlet_o = Inlet('air_inlet'); +set(inlet_o, 'T', tin, 'MassFlux', mdot_o, 'X', comp1); + + + +%%%%%%%%%%%%%% create the fuel inlet %%%%%%%%%%%%%%%%%%%%%%%%%%%% +% +% +inlet_f = Inlet('fuel_inlet'); +set(inlet_f, 'T', tin, 'MassFlux', mdot_f, 'X', comp2); + + +%%%%%%%%%%%%% create the flame object %%%%%%%%%%%% +% +% Once the component parts have been created, they can be assembled +% to create the flame object. Function npflame_init (in Cantera/1D) +% sets up the initial guess for the solution using a Burke-Schumann +% flame. +% +fl = npflame_init(gas, inlet_f, f, inlet_o, 'C2H6', 'O2', 3.5); + +% if the starting solution is to be read from a previously-saved +% solution, uncomment this line and edit the file name and solution id. +%restore(fl,'h2flame2.xml', 'energy') + +% solve with fixed temperature profile first +solve(fl, loglevel, 0); %refine_grid); + + +%%%%%%%%%%%% enable the energy equation %%%%%%%%%%%%%%%%%%%%% +% +% The energy equation will now be solved to compute the +% temperature profile. We also tighten the grid refinement +% criteria to get an accurate final solution. +% + +enableEnergy(f); +setRefineCriteria(fl, 2, 200.0, 0.1, 0.1); +solve(fl, loglevel, refine_grid); +saveSoln(fl,'c2h6.xml','energy',['solution with energy' ... + ' equation']); + + +%%%%%%%%%% show statistics %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +writeStats(fl); +elapsed = cputime - t0; +e = sprintf('Elapsed CPU time: %10.4g',elapsed); +disp(e); + + +%%%%%%%%%% make plots %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +clf; +subplot(2,3,1); +plotSolution(fl, 'flow', 'T'); +title('Temperature [K]'); +subplot(2,3,2); +plotSolution(fl, 'flow', 'C2H6'); +title('C2H6 Mass Fraction'); +subplot(2,3,3); +plotSolution(fl, 'flow', 'O2'); +title('O2 Mass Fraction'); +subplot(2,3,4); +plotSolution(fl, 'flow', 'CH'); +title('CH Mass Fraction'); +subplot(2,3,5); +plotSolution(fl, 'flow', 'V'); +title('Radial Velocity / Radius [s^-1]'); +subplot(2,3,6); +plotSolution(fl, 'flow', 'u'); +title('Axial Velocity [m/s]'); + diff --git a/Cantera/matlab/cantera/examples/equil.m b/Cantera/matlab/cantera/examples/equil.m index b3d8e2197..ec633bd48 100755 --- a/Cantera/matlab/cantera/examples/equil.m +++ b/Cantera/matlab/cantera/examples/equil.m @@ -34,14 +34,14 @@ for i = 1:50 end % make plots - -figure(1); +clf; +subplot(1,2,1); plot(phi,tad); xlabel('Equivalence Ratio'); ylabel('Temperature (K)'); title('Adiabatic Flame Temperature'); -figure(2); +subplot(1,2,2); semilogy(phi,xeq); axis([phi(1) phi(50) 1.0e-14 1]); %legend(speciesName(gas,1:nsp),1); diff --git a/Cantera/matlab/cantera/examples/flame.m b/Cantera/matlab/cantera/examples/flame.m index cc9746f17..e5887934e 100644 --- a/Cantera/matlab/cantera/examples/flame.m +++ b/Cantera/matlab/cantera/examples/flame.m @@ -58,6 +58,7 @@ mdot1 = massFlux(right); t0 = temperature(left); if flametype == 0 t1 = teq; + mdot1 = -mdot0; else t1 = temperature(right); end @@ -72,7 +73,7 @@ for n = 1:nSpecies(gas) nm = speciesName(gas,n); if strcmp(nm,'H') | strcmp(nm,'OH') | strcmp(nm,'O') | ... strcmp(nm,'HO2') - yint = 3.0*yeq(n); + yint = 1.0*yeq(n); else yint = yeq(n); end diff --git a/Cantera/matlab/cantera/examples/flame1.m b/Cantera/matlab/cantera/examples/flame1.m index ffb58ce8d..be484c23f 100644 --- a/Cantera/matlab/cantera/examples/flame1.m +++ b/Cantera/matlab/cantera/examples/flame1.m @@ -1,8 +1,11 @@ -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% FLAME1 - A burner-stabilized flat flame % -% A burner-stabilized flat flame -% -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% This script simulates a burner-stablized lean hydrogen-oxygen flame +% at low pressure. + +help flame1; +disp('press any key to begin the simulation'); +pause; t0 = cputime; % record the starting time @@ -10,16 +13,15 @@ t0 = cputime; % record the starting time % parameter values p = 0.05*oneatm; % pressure tburner = 373.0; % burner temperature -mdot = 0.04; % kg/m^2/s +mdot = 0.06; % kg/m^2/s -rxnmech = 'h2o2.xml'; % reaction mechanism file -transport = 'Mix'; % transport model +rxnmech = 'h2o2.cti'; % reaction mechanism file comp = 'H2:1.8, O2:1, AR:7'; % premixed gas composition initial_grid = [0.0 0.02 0.04 0.06 0.08 0.1 ... - 0.15 0.2 0.49 0.5]; % m + 0.15 0.2 0.4 0.49 0.5]; % m -tol_ss = [1.0e-5 1.0e-12]; % [rtol atol] for steady-state +tol_ss = [1.0e-5 1.0e-9]; % [rtol atol] for steady-state % problem tol_ts = [1.0e-3 1.0e-4]; % [rtol atol] for time stepping @@ -35,7 +37,7 @@ refine_grid = 1; % 1 to enable refinement, 0 to % This object will be used to evaluate all thermodynamic, kinetic, % and transport properties % -gas = IdealGasMix(rxnmech, transport); +gas = IdealGasMix(rxnmech); % set its state to that of the unburned gas at the burner set(gas,'T', tburner, 'P', p, 'X', comp); @@ -83,8 +85,7 @@ fl = flame(gas, burner, f, s); %restore(fl,'h2flame2.xml', 'energy') -solve(fl, loglevel, refine_grid); - +solve(fl, 1, refine_grid); %%%%%%%%%%%% enable the energy equation %%%%%%%%%%%%%%%%%%%%% @@ -110,7 +111,7 @@ disp(e); %%%%%%%%%% make plots %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -figure(1); +clf; subplot(2,2,1); plotSolution(fl, 'flow', 'T'); title('Temperature [K]'); diff --git a/Cantera/matlab/cantera/examples/flame2.m b/Cantera/matlab/cantera/examples/flame2.m index dd3cb0b79..0ebc021dc 100644 --- a/Cantera/matlab/cantera/examples/flame2.m +++ b/Cantera/matlab/cantera/examples/flame2.m @@ -36,7 +36,7 @@ refine_grid = 1; % 1 to enable refinement, 0 to % This object will be used to evaluate all thermodynamic, kinetic, % and transport properties % -gas = IdealGasMix(rxnmech, transport); +gas = GRI30('Mix'); %IdealGasMix(rxnmech, transport); % set its state to that of the fuel (arbitrary) set(gas,'T', tin, 'P', p, 'X', comp2); diff --git a/Cantera/matlab/cantera/examples/isentropic.m b/Cantera/matlab/cantera/examples/isentropic.m index ccf1f5e23..8854c9c9f 100755 --- a/Cantera/matlab/cantera/examples/isentropic.m +++ b/Cantera/matlab/cantera/examples/isentropic.m @@ -50,7 +50,7 @@ a = a/amin; % plot results -figure(1); +clf; plot(mach,a); ylabel('Area Ratio'); xlabel('Mach Number'); diff --git a/Cantera/matlab/cantera/examples/prandtl1.m b/Cantera/matlab/cantera/examples/prandtl1.m index e71d7bfdb..ac354fed0 100755 --- a/Cantera/matlab/cantera/examples/prandtl1.m +++ b/Cantera/matlab/cantera/examples/prandtl1.m @@ -46,7 +46,7 @@ disp(['CPU time = ' num2str(cputime - t0)]); % plot results -figure(1); +clf; subplot(2,2,1); surf(xo2,t,pr); xlabel('Elemental O/(O+H)'); diff --git a/Cantera/matlab/cantera/examples/prandtl2.m b/Cantera/matlab/cantera/examples/prandtl2.m index 798a8e937..a9819d90d 100755 --- a/Cantera/matlab/cantera/examples/prandtl2.m +++ b/Cantera/matlab/cantera/examples/prandtl2.m @@ -45,7 +45,7 @@ disp(['CPU time = ' num2str(cputime - t0)]); % plot results -figure(1); +clf; subplot(2,2,1); surf(xo2,t,pr); xlabel('Elemental O/(O+H)'); diff --git a/Cantera/matlab/cantera/examples/reactor1.m b/Cantera/matlab/cantera/examples/reactor1.m index 9533beade..79818b828 100644 --- a/Cantera/matlab/cantera/examples/reactor1.m +++ b/Cantera/matlab/cantera/examples/reactor1.m @@ -21,15 +21,13 @@ nsp = nSpecies(gas); set(gas,'T',1001.0,'P',oneatm,'X','H2:2,O2:1,N2:4'); % create a reactor, and insert the gas -r = Reactor; -insert(r, gas); +r = Reactor(gas); % create a reservoir to represent the environment -env = Reservoir; -a = IdealGasMix('air.xml'); -insert(env, a); +a = IdealGasMix('air.cti'); +env = Reservoir(a); -% Define a wall between the reactor and the environment, and +% Define a wall between the reactor and the environment and % make it flexible, so that the pressure in the reactor is held % at the environment pressure. w = Wall; @@ -47,8 +45,28 @@ t0 = cputime; for n = 1:100 t = t + dt; advance(r, t); - disp([time(r) temperature(r)]); + tim(n) = time(r); + temp(n) = temperature(r); + x(n,1:3) = moleFraction(gas,{'OH','H','H2'}); end disp(['CPU time = ' num2str(cputime - t0)]); +clf; +subplot(2,2,1); +plot(tim,temp); +xlabel('Time (s)'); +ylabel('Temperature (K)'); +subplot(2,2,2) +plot(tim,x(:,1)); +xlabel('Time (s)'); +ylabel('OH Mole Fraction (K)'); +subplot(2,2,3) +plot(tim,x(:,2)); +xlabel('Time (s)'); +ylabel('H Mole Fraction (K)'); +subplot(2,2,4) +plot(tim,x(:,3)); +xlabel('Time (s)'); +ylabel('H2 Mole Fraction (K)'); clear all +cleanup diff --git a/Cantera/matlab/cantera/examples/reactor2.m b/Cantera/matlab/cantera/examples/reactor2.m index a917caca2..252359d44 100644 --- a/Cantera/matlab/cantera/examples/reactor2.m +++ b/Cantera/matlab/cantera/examples/reactor2.m @@ -20,8 +20,7 @@ nsp = nSpecies(gas); set(gas,'T',1001.0,'P',oneatm,'X','H2:2,O2:1,N2:4'); % create a reactor, and insert the gas -r = Reactor; -insert(r, gas); +r = Reactor(gas); t = 0; dt = 1.0e-5; @@ -29,8 +28,28 @@ t0 = cputime; for n = 1:100 t = t + dt; advance(r, t); - disp([time(r) temperature(r)]); + tim(n) = time(r); + temp(n) = temperature(r); + x(n,1:3) = moleFraction(gas,{'OH','H','H2'}); end disp(['CPU time = ' num2str(cputime - t0)]); +clf; +subplot(2,2,1); +plot(tim,temp); +xlabel('Time (s)'); +ylabel('Temperature (K)'); +subplot(2,2,2) +plot(tim,x(:,1)); +xlabel('Time (s)'); +ylabel('OH Mole Fraction (K)'); +subplot(2,2,3) +plot(tim,x(:,2)); +xlabel('Time (s)'); +ylabel('H Mole Fraction (K)'); +subplot(2,2,4) +plot(tim,x(:,3)); +xlabel('Time (s)'); +ylabel('H2 Mole Fraction (K)'); clear all +cleanup diff --git a/Cantera/matlab/cantera/examples/run_examples.m b/Cantera/matlab/cantera/examples/run_examples.m index cdcc9f34a..387efc65f 100755 --- a/Cantera/matlab/cantera/examples/run_examples.m +++ b/Cantera/matlab/cantera/examples/run_examples.m @@ -1,44 +1,32 @@ -function run_examples(g) -if nargin == 0 | ~isa(g,'solution') - gas = 0; -end % runs all examples -%adddir([pwd '/../data']); -equil(gas); +equil(0); disp('press any key to continue'); pause -set(1:2,'Visible','off'); -isentropic(gas); +isentropic(0); disp('press any key to continue'); pause -set(1:2,'Visible','off'); -reactor1(gas); +reactor1(0); disp('press any key to continue'); pause -set(1:2,'Visible','off'); -reactor2(gas); +reactor2(0); disp('press any key to continue'); pause -set(1:2,'Visible','off'); -ignite(gas); +surfreactor; disp('press any key to continue'); pause -set(1:2,'Visible','off'); -ignite_hp(gas); +prandtl1(0); disp('press any key to continue'); pause -set(1:2,'Visible','off'); -ignite2(gas); +prandtl2(0); disp('press any key to continue'); pause -set(1:2,'Visible','off'); -ignite_uv(gas); +flame1 +disp('press any key to continue'); pause -set(1:2,'Visible','off'); -prandtl1(gas); +diffflame +disp('press any key to continue'); pause -set(1:2,'Visible','off'); -prandtl2(gas); +catcomb +disp('press any key to continue'); pause -set(1:2,'Visible','off'); diff --git a/Cantera/matlab/cantera/examples/surfreactor.m b/Cantera/matlab/cantera/examples/surfreactor.m new file mode 100644 index 000000000..7a18cb7ef --- /dev/null +++ b/Cantera/matlab/cantera/examples/surfreactor.m @@ -0,0 +1,78 @@ +% SURFREACTOR Zero-dimensional reactor with surface chemistry +% +% This example illustrates how to use class 'Reactor' for +% zero-dimensional simulations including both homogeneous and +% heterogeneous chemistry. + +help surfreactor + +t = 870.0; +gas = importPhase('ptcombust.cti','gas'); + +% set the initial conditions +set(gas,'T',t,'P',oneatm,'X','CH4:0.01, O2:0.21, N2:0.78'); + +surf = importInterface('ptcombust.cti','Pt_surf', gas); +setTemperature(surf, t); + +nsp = nSpecies(gas); + +% create a reactor, and insert the gas +r = Reactor(gas); +setInitialVolume(r, 1.0e-6) + +% create a reservoir to represent the environment +a = IdealGasMix('air.cti'); +set(a,'T',t,'P',oneatm); +env = Reservoir(a); + +% Define a wall between the reactor and the environment and +% make it flexible, so that the pressure in the reactor is held +% at the environment pressure. +w = Wall; +install(w,r,env); + +% set the surface mechanism on the left side of the wall (facing +% reactor 'r' to 'surf'. No surface mechanism will be installed on +% the air side. +setKinetics(w, surf, 0); + +% set the wall area and heat transfer coefficient. +setArea(w, 1.0e-4); +setHeatTransferCoeff(w,0.1); + +% set expansion parameter. dV/dt = K(P_1 - P_2) +setExpansionRateCoeff(w, 1.0); + + +t = 0; +dt = 0.1; +t0 = cputime; +names = {'CH4','O2','CO','CO2','H2O'}; +for n = 1:100 + t = t + dt; + advance(r, t); + tim(n) = t; + temp(n) = temperature(r); + cov(n,:) = coverages(surf)'; + x(n,:) = moleFraction(gas,names); +end +disp(['CPU time = ' num2str(cputime - t0)]); + +clf; +subplot(2,2,1); +plot(tim,temp); +xlabel('Time (s)'); +ylabel('Temperature (K)'); +subplot(2,2,2); +semilogy(tim,cov); +xlabel('Time (s)'); +ylabel('Coverages'); +legend(speciesNames(surf)); +subplot(2,2,3); +plot(tim,x); +xlabel('Time (s)'); +ylabel('Mole Fractions'); +legend(names); +clear all +cleanup diff --git a/Cantera/matlab/cantera/importInterface.m b/Cantera/matlab/cantera/importInterface.m new file mode 100644 index 000000000..c71b44c22 --- /dev/null +++ b/Cantera/matlab/cantera/importInterface.m @@ -0,0 +1,10 @@ +function s = importInterface(file, name, phase1, phase2) +% IMPORTINTERFACE - import an interface +% +if nargin == 3 + s = Interface(file, name, phase1); +elseif nargin == 4 + s = Interface(file, name, phase1, phase2); +else + error('importInterface only supports 2 bulk phases'); +end diff --git a/Cantera/matlab/cantera/importPhase.m b/Cantera/matlab/cantera/importPhase.m new file mode 100644 index 000000000..5db3697a5 --- /dev/null +++ b/Cantera/matlab/cantera/importPhase.m @@ -0,0 +1,8 @@ +function s = importPhase(file, name) +% IMPORTPHASE - import a phase +% +if nargin == 1 + s = Solution(file); +elseif nargin == 2 + s = Solution(file, name); +end diff --git a/Cantera/matlab/cantera/private/ctfunctions.cpp b/Cantera/matlab/cantera/private/ctfunctions.cpp index 52fe2057c..9bb5e378c 100644 --- a/Cantera/matlab/cantera/private/ctfunctions.cpp +++ b/Cantera/matlab/cantera/private/ctfunctions.cpp @@ -59,7 +59,7 @@ void ctfunctions( int nlhs, mxArray *plhs[], case 4: iok = domain_clear(); iok = sim1D_clear(); - //iok = xml_clear(); + iok = xml_clear(); iok = clearStorage(); break; diff --git a/Cantera/matlab/cantera/private/ctmethods.cpp b/Cantera/matlab/cantera/private/ctmethods.cpp index 40f17af8e..34ed18ec1 100644 --- a/Cantera/matlab/cantera/private/ctmethods.cpp +++ b/Cantera/matlab/cantera/private/ctmethods.cpp @@ -27,6 +27,7 @@ const int REACTOR_CLASS = 60; const int WALL_CLASS = 70; const int FLOWDEVICE_CLASS = 80; const int ONEDIM_CLASS = 90; +const int SURF_CLASS = 100; void ctfunctions( int nlhs, mxArray *plhs[], int nrhs, const mxArray *prhs[] ); @@ -40,6 +41,9 @@ void thermomethods( int nlhs, mxArray *plhs[], int nrhs, void phasemethods( int nlhs, mxArray *plhs[], int nrhs, const mxArray *prhs[] ); +void surfmethods( int nlhs, mxArray *plhs[], int nrhs, + const mxArray *prhs[] ); + void kineticsmethods( int nlhs, mxArray *plhs[], int nrhs, const mxArray *prhs[] ); @@ -94,6 +98,8 @@ extern "C" { flowdevicemethods(nlhs, plhs, nrhs, prhs); break; case ONEDIM_CLASS: onedimmethods(nlhs, plhs, nrhs, prhs); break; + case SURF_CLASS: + surfmethods(nlhs, plhs, nrhs, prhs); break; default: mexErrMsgTxt("unknown class"); } diff --git a/Cantera/matlab/cantera/private/kineticsmethods.cpp b/Cantera/matlab/cantera/private/kineticsmethods.cpp index 71fe60cf1..21d8ab024 100644 --- a/Cantera/matlab/cantera/private/kineticsmethods.cpp +++ b/Cantera/matlab/cantera/private/kineticsmethods.cpp @@ -146,11 +146,13 @@ void kineticsmethods( int nlhs, mxArray *plhs[], iok = kin_setMultiplier(kin,irxn-1,v); break; case 3: iok = delKinetics(kin); break; + case 5: + iok = kin_advanceCoverages(kin,v); break; default: - iok = -1; + mexErrMsgTxt("unknown job"); } } - if (iok < 0) mexErrMsgTxt("error in kineticsmethods."); + if (iok < 0) reportError(); } } diff --git a/Cantera/matlab/cantera/private/onedimmethods.cpp b/Cantera/matlab/cantera/private/onedimmethods.cpp index 29e282e55..4d6a4cfa3 100644 --- a/Cantera/matlab/cantera/private/onedimmethods.cpp +++ b/Cantera/matlab/cantera/private/onedimmethods.cpp @@ -4,8 +4,15 @@ #include "../../../clib/src/ctonedim.h" #include +#include using namespace std; + +namespace Cantera { + void writelog(const std::string& s); +} +using namespace Cantera; + void onedimmethods( int nlhs, mxArray *plhs[], int nrhs, const mxArray *prhs[] ) { double vv; @@ -82,7 +89,9 @@ void onedimmethods( int nlhs, mxArray *plhs[], for (k = 0; k < sz; k++) { ptrs[k] = int(dom_ids[k]); } + writelog("calling sim1D_new\n"); indx = sim1D_new(sz, ptrs); + writelog("ret sim1D_new\n"); delete[] ptrs; break; @@ -197,9 +206,10 @@ void onedimmethods( int nlhs, mxArray *plhs[], int iok = -1; double *lower, *upper, *rtol, *atol, *grid, *pos, *values, mdot, t, p, val, *temp, ratio, slope, curve, tstep, *dts, - rdt; + rdt, prune; int nlower, nupper, nr, na, npts, np, comp, localPoint, idom, - loglevel, refine_grid, n, flag, itime, ns, *nsteps, icount; + loglevel, refine_grid, n, flag, itime, ns, *nsteps, icount, + onoff, ss_age, ts_age; char *xstr, *fname, *id, *desc, *name; switch (job) { case 51: @@ -309,12 +319,14 @@ void onedimmethods( int nlhs, mxArray *plhs[], iok = sim1D_refine(dom, loglevel); break; case 106: - checkNArgs(7, nrhs); + checkNArgs(8, nrhs); idom = getInt(prhs[3]) - 1; ratio = getDouble(prhs[4]); slope = getDouble(prhs[5]); curve = getDouble(prhs[6]); - iok = sim1D_setRefineCriteria(dom, idom, ratio, slope, curve); + prune = getDouble(prhs[7]); + iok = sim1D_setRefineCriteria(dom, idom, + ratio, slope, curve, prune); break; case 107: iok = 0; @@ -362,11 +374,23 @@ void onedimmethods( int nlhs, mxArray *plhs[], icount = getInt(prhs[4]); iok = sim1D_eval(dom, rdt, icount); break; + case 114: + checkNArgs(5, nrhs); + ss_age = getInt(prhs[3]); + ts_age = getInt(prhs[4]); + iok = sim1D_setMaxJacAge(dom, ss_age, ts_age); + break; //case 200: //iok = domain1D_clear(); //iok = sim1D_clear(); //break; + case 120: + checkNArgs(4, nrhs); + onoff = getInt(prhs[3]); + iok = reactingsurf_enableCoverageEqs(dom, onoff); + break; + default: mexPrintf(" job = %d ",job); mexErrMsgTxt("unknown parameter"); diff --git a/Cantera/matlab/cantera/private/surfmethods.cpp b/Cantera/matlab/cantera/private/surfmethods.cpp new file mode 100644 index 000000000..6eb5f52f0 --- /dev/null +++ b/Cantera/matlab/cantera/private/surfmethods.cpp @@ -0,0 +1,102 @@ + +#include "mex.h" +#include "ctmatutils.h" +#include "../../../clib/src/ctsurf.h" +#include "../../../clib/src/ct.h" + +#include +#include +using namespace std; + + +namespace Cantera { + void writelog(const std::string& s); +} +using namespace Cantera; + +void surfmethods( int nlhs, mxArray *plhs[], + int nrhs, const mxArray *prhs[] ) { + double vv; + int job = getInt(prhs[2]); + int n, m, iok; + double* ptr; + char* str; + int surf, nsp; + surf = getInt(prhs[1]); + + // set parameters + if (job < 100) { + + switch (job) { + + case 1: + checkNArgs(4, nrhs); + vv = getDouble(prhs[3]); + iok = surf_setsitedensity(surf, vv); + break; + + case 3: + checkNArgs(4, nrhs); + ptr = mxGetPr(prhs[3]); + m = mxGetM(prhs[3]); + n = mxGetN(prhs[3]); + nsp = phase_nSpecies(surf); + if ((m == nsp && n == 1) || (m == 1 && n == nsp)) { + iok = surf_setcoverages(surf, ptr); + } + else { + mexErrMsgTxt("wrong array size for coverages"); + } + break; + + case 5: + checkNArgs(4, nrhs); + str = getString(prhs[3]); + iok = surf_setcoveragesbyname(surf, str); + break; + + default: + mexErrMsgTxt("unknown job"); + } + if (iok < 0) reportError(); + plhs[0] = mxCreateNumericMatrix(1,1,mxDOUBLE_CLASS,mxREAL); + double *h = mxGetPr(plhs[0]); + *h = double(iok); + return; + } + + // return array parameters + else if (job < 200) { + nsp = phase_nSpecies(surf); + double* x = new double[nsp]; + + switch (job) { + case 101: + checkNArgs(3,nrhs); + iok = surf_getcoverages(surf,x); + break; + case 103: + iok = surf_getconcentrations(surf,x); + break; + default: + ; + } + plhs[0] = mxCreateNumericMatrix(nsp,1, + mxDOUBLE_CLASS,mxREAL); + double *h = mxGetPr(plhs[0]); + if (iok >= 0) { + for (int i = 0; i < nsp; i++) h[i] = x[i]; + delete x; + return; + } + else { + for (int i = 0; i < nsp; i++) h[i] = -999.99; + delete x; + reportError(); + return; + } + } + else { + mexErrMsgTxt("unknown job"); + } +} diff --git a/Cantera/matlab/cantera/private/wallmethods.cpp b/Cantera/matlab/cantera/private/wallmethods.cpp index 9aeb1635d..7f1787c32 100644 --- a/Cantera/matlab/cantera/private/wallmethods.cpp +++ b/Cantera/matlab/cantera/private/wallmethods.cpp @@ -68,6 +68,11 @@ const double Undef = -999.123; case 11: iok = wall_ready(i); break; + case 12: + n = getInt(prhs[3]); + m = getInt(prhs[4]); + iok = wall_setkinetics(i, n, m); + break; default: mexErrMsgTxt("unknown job parameter"); } diff --git a/Cantera/matlab/cantera/private/xmlmethods.cpp b/Cantera/matlab/cantera/private/xmlmethods.cpp index 0b90542a0..d326579c9 100644 --- a/Cantera/matlab/cantera/private/xmlmethods.cpp +++ b/Cantera/matlab/cantera/private/xmlmethods.cpp @@ -105,7 +105,7 @@ void xmlmethods( int nlhs, mxArray *plhs[], break; case 15: file = getString(prhs[3]); - iok = xml_preprocess_and_build(i, file); + iok = xml_get_XML_File(file); // xml_preprocess_and_build(i, file); break; default: mexErrMsgTxt("unknown job parameter"); diff --git a/Cantera/matlab/setup_matlab.py b/Cantera/matlab/setup_matlab.py index 780b4dd9d..52cc72793 100644 --- a/Cantera/matlab/setup_matlab.py +++ b/Cantera/matlab/setup_matlab.py @@ -1,11 +1,12 @@ import sys -if len(sys.argv) >= 3: - libdir = sys.argv[1] - libs = '-l'+sys.argv[2]+' '+sys.argv[3] +if len(sys.argv) >= 4: + bindir = sys.argv[1] + libdir = sys.argv[2] + libs = '-l'+sys.argv[3]+' '+sys.argv[4] else: - print 'usage: python setup_matlab.py ' + print 'usage: python setup_matlab.py ' sys.exit(0) f = open('setup.m','w') @@ -20,7 +21,14 @@ mex private/ctmethods.cpp private/ctfunctions.cpp ... private/thermomethods.cpp private/kineticsmethods.cpp ... private/transportmethods.cpp private/reactormethods.cpp ... private/wallmethods.cpp private/flowdevicemethods.cpp ... - private/onedimmethods.cpp private/write.cpp ... + private/onedimmethods.cpp private/surfmethods.cpp private/write.cpp ... """+' -L'+libdir+' '+libs+'\n'+"""disp('done.'); """) fb.close() + +fp = open('cantera/ctbin.m','w') +fp.write("""function path = ctbin +path = '"""+bindir+"""'; +""") +fp.close() + diff --git a/Cantera/python/Cantera/ctml_writer.py b/Cantera/python/Cantera/ctml_writer.py index 43e05b970..eab495145 100644 --- a/Cantera/python/Cantera/ctml_writer.py +++ b/Cantera/python/Cantera/ctml_writer.py @@ -23,12 +23,6 @@ SPECIES_SET = 20 COLLECTION = 30 THERMO = 40 -# dictionary maps error conditions -> action -_handle_error = {} -_handle_error['undeclared_element'] = 'error' -_handle_error['undeclared_species'] = 'error' -_handle_error['negative_A'] = 'error' - # default units _ulen = 'm' _umol = 'kmol' @@ -54,7 +48,7 @@ _speciesnames = [] _phases = [] _reactions = [] _atw = {} -_mw = {} +#_mw = {} _valsp = '' _valrxn = '' @@ -88,20 +82,6 @@ def standard_pressure(p0): global _pref _pref = p0 -def on_error(undeclared_element = '', - undeclared_species = '', - negative_A = ''): - """specify an action when an error condition is encountered.""" - global _handle_error - - if undeclared_element: - _handle_error['undeclared_element'] = undeclared_element - if undeclared_species: - _handle_error['undeclared_species'] = undeclared_species - if negative_A: - _handle_error['negative_A'] = negative_A - - def get_atomic_wts(): """get the atomic weights from the elements database.""" global _atw @@ -250,19 +230,19 @@ class species(writer): def __init__(self, name = 'missing name!', atoms = '', - comment = '', + note = '', thermo = None, transport = None, charge = -999): self._name = name self._atoms = getAtomicComp(atoms) - mw = 0.0 - for a in self._atoms.keys(): - mw += self._atoms[a]*float(_atw[a]) - self._mw = mw - global _mw - _mw[name] = mw - self._comment = comment + #mw = 0.0 + #for a in self._atoms.keys(): + # mw += self._atoms[a]*float(_atw[a]) + #self._mw = mw + #global _mw + #_mw[name] = mw + self._comment = note if thermo: self._thermo = thermo @@ -789,13 +769,15 @@ class phase(writer): elements = '', species = '', reactions = 'none', - initial_state = None): + initial_state = None, + options = []): self._name = name self._dim = dim self._el = elements self._sp = [] self._rx = [] + self._options = options #-------------------------------- # process species @@ -888,7 +870,7 @@ class phase(writer): datasrc = r[0] ra = p.addChild('reactionArray') ra['datasrc'] = datasrc+'#reaction_data' - if _handle_error['undeclared_species'] == 'skip': + if 'skip_undeclared_species' in self._options: rk = ra.addChild('skip') rk['species'] = 'undeclared' @@ -921,7 +903,7 @@ class phase(writer): sa = ph.addChild('speciesArray',names) sa['datasrc'] = datasrc+'#species_data' - if _handle_error['undeclared_element'] == 'skip': + if 'skip_undeclared_elements' in self._options: sk = sa.addChild('skip') sk['element'] = 'undeclared' @@ -943,10 +925,11 @@ class ideal_gas(phase): reactions = 'none', kinetics = 'GasKinetics', transport = 'None', - initial_state = None): + initial_state = None, + options = []): phase.__init__(self, name, 3, elements, species, reactions, - initial_state) + initial_state, options) self._pure = 0 self._kin = kinetics self._tr = transport @@ -972,10 +955,11 @@ class pure_solid(phase): species = '', density = -1.0, transport = 'None', - initial_state = None): + initial_state = None, + options = []): phase.__init__(self, name, 3, elements, species, 'none', - initial_state) + initial_state, options) self._dens = density self._pure = 1 if self._dens < 0.0: @@ -1009,11 +993,12 @@ class ideal_interface(phase): phases = [], kinetics = 'Interface', transport = 'None', - initial_state = None): + initial_state = None, + options = []): self._type = 'surface' phase.__init__(self, name, 2, elements, species, reactions, - initial_state) + initial_state, options) self._pure = 0 self._kin = kinetics self._tr = transport @@ -1176,7 +1161,7 @@ class Lindemann: ## tr.addChild('rotRelax',`self._params[4]`) -get_atomic_wts() +#get_atomic_wts() validate() @@ -1197,7 +1182,10 @@ if __name__ == "__main__": # $Revision$ # $Date$ # $Log$ -# Revision 1.18 2003-08-21 14:29:53 dggoodwin +# Revision 1.19 2003-08-26 03:39:02 dggoodwin +# *** empty log message *** +# +# Revision 1.18 2003/08/21 14:29:53 dggoodwin # *** empty log message *** # # Revision 1.17 2003/08/20 15:35:32 dggoodwin diff --git a/data/inputs/air.cti b/data/inputs/air.cti index a79b2bfce..dd9166759 100644 --- a/data/inputs/air.cti +++ b/data/inputs/air.cti @@ -1,38 +1,24 @@ # # Generated from file air.inp -# by ck2ct on Fri Aug 8 20:22:22 2003 +# by ck2cti on Mon Aug 25 09:52:58 2003 # - # Transport data from file ../transport/gri30_tran.dat. - -#------------------------------------------------------------------------------- -# -# The default units. These will be used for dimensional quantities -# with unspecified units. -#------------------------------------------------------------------------------- units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") - - -#------------------------------------------------------------------------------- -# -# The phase definition. This specifies an ideal gas mixture that -# includes all species and reactions defined in this file. -# -#------------------------------------------------------------------------------- ideal_gas(name = "air", elements = " O N Ar ", species = """ O O2 N NO NO2 N2O N2 AR """, - reactions = "all" ) + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) #------------------------------------------------------------------------------- -# # Species data -# #------------------------------------------------------------------------------- species(name = "O", @@ -48,7 +34,8 @@ species(name = "O", transport = gas_transport( geom = "atom", diam = 2.75, - well_depth = 80.00) + well_depth = 80.00), + note = "L 1/90" ) species(name = "O2", @@ -66,7 +53,8 @@ species(name = "O2", diam = 3.46, well_depth = 107.40, polar = 1.60, - rot_relax = 3.80) + rot_relax = 3.80), + note = "TPIS89" ) species(name = "N", @@ -82,7 +70,8 @@ species(name = "N", transport = gas_transport( geom = "atom", diam = 3.30, - well_depth = 71.40) + well_depth = 71.40), + note = "L 6/88" ) species(name = "NO", @@ -100,7 +89,8 @@ species(name = "NO", diam = 3.62, well_depth = 97.53, polar = 1.76, - rot_relax = 4.00) + rot_relax = 4.00), + note = "RUS 78" ) species(name = "NO2", @@ -117,7 +107,8 @@ species(name = "NO2", geom = "nonlinear", diam = 3.50, well_depth = 200.00, - rot_relax = 1.00) + rot_relax = 1.00), + note = "L 7/88" ) species(name = "N2O", @@ -134,7 +125,8 @@ species(name = "N2O", geom = "linear", diam = 3.83, well_depth = 232.40, - rot_relax = 1.00) + rot_relax = 1.00), + note = "L 7/88" ) species(name = "N2", @@ -152,7 +144,8 @@ species(name = "N2", diam = 3.62, well_depth = 97.53, polar = 1.76, - rot_relax = 4.00) + rot_relax = 4.00), + note = "121286" ) species(name = "AR", @@ -168,15 +161,14 @@ species(name = "AR", transport = gas_transport( geom = "atom", diam = 3.33, - well_depth = 136.50) + well_depth = 136.50), + note = "120186" ) #------------------------------------------------------------------------------- -# # Reaction data -# #------------------------------------------------------------------------------- # Reaction 1 diff --git a/data/inputs/air.xml b/data/inputs/air.xml deleted file mode 100644 index e702ea9f3..000000000 --- a/data/inputs/air.xml +++ /dev/null @@ -1,344 +0,0 @@ - - - - - - - halt - warn - - O N Ar - O O2 N NO NO2 N2O N2 AR - - - - - - - - - - - - O:1 - - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, - 2.112659710E-12, 2.912225920E+04, 2.051933460E+00, - - - - 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, - 1.228336910E-15, 2.921757910E+04, 4.784338640E+00, - - - - atom - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - O:2 - - - - 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, - 3.243728370E-12, -1.063943560E+03, 3.657675730E+00, - - - - 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, - -2.167177940E-14, -1.088457720E+03, 5.453231290E+00, - - - - linear - 107.400 - 3.460 - 0.000 - 1.600 - 3.800 - - - - - - N:1 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 5.610463700E+04, 4.193908700E+00, - - - - 2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11, - -2.036098200E-15, 5.613377300E+04, 4.649609600E+00, - - - - atom - 71.400 - 3.300 - 0.000 - 0.000 - 0.000 - - - - - - O:1 N:1 - - - - 4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09, - 2.803577000E-12, 9.844623000E+03, 2.280846400E+00, - - - - 3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11, - -4.033609900E-15, 9.920974600E+03, 6.369302700E+00, - - - - linear - 97.530 - 3.620 - 0.000 - 1.760 - 4.000 - - - - - - O:2 N:1 - - - - 3.944031200E+00, -1.585429000E-03, 1.665781200E-05, -2.047542600E-08, - 7.835056400E-12, 2.896617900E+03, 6.311991700E+00, - - - - 4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10, - -1.051089500E-14, 2.316498300E+03, -1.174169500E-01, - - - - nonlinear - 200.000 - 3.500 - 0.000 - 0.000 - 1.000 - - - - - - O:1 N:2 - - - - 2.257150200E+00, 1.130472800E-02, -1.367131900E-05, 9.681980600E-09, - -2.930718200E-12, 8.741774400E+03, 1.075799200E+01, - - - - 4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10, - -9.775230300E-15, 8.073404800E+03, -2.201720700E+00, - - - - linear - 232.400 - 3.830 - 0.000 - 0.000 - 1.000 - - - - - - N:2 - - - - 3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09, - -2.444854000E-12, -1.020899900E+03, 3.950372000E+00, - - - - 2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10, - -6.753351000E-15, -9.227977000E+02, 5.980528000E+00, - - - - linear - 97.530 - 3.620 - 0.000 - 1.760 - 4.000 - - - - - - Ar:1 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - - - - atom - 136.500 - 3.330 - 0.000 - 0.000 - 0.000 - - - - - - - - 2 O + M [=] O2 + M - - - 1.200000E+17 - -1 - 0.000000 - - AR:0.83 - - O:2 - O2:1 - - - - - N + NO [=] N2 + O - - - 2.700000E+13 - 0 - 355.000000 - - - NO:1 N:1 - N2:1 O:1 - - - - - N + O2 [=] NO + O - - - 9.000000E+09 - 1 - 6500.000000 - - - O2:1 N:1 - O:1 NO:1 - - - - - N2O + O [=] N2 + O2 - - - 1.400000E+12 - 0 - 10810.000000 - - - N2O:1 O:1 - N2:1 O2:1 - - - - - N2O + O [=] 2 NO - - - 2.900000E+13 - 0 - 23150.000000 - - - N2O:1 O:1 - NO:2 - - - - - N2O (+ M) [=] N2 + O (+ M) - - - 7.910000E+10 - 0 - 56020.000000 - - - 6.370000E+14 - 0 - 56640.000000 - - AR:0.625 - - - N2O:1 - N2:1 O:1 - - - - - NO + O + M [=] NO2 + M - - - 1.060000E+20 - -1.4099999999999999 - 0.000000 - - AR:0.7 - - O:1 NO:1 - NO2:1 - - - - - NO2 + O [=] NO + O2 - - - 3.900000E+12 - 0 - -240.000000 - - - O:1 NO2:1 - O2:1 NO:1 - - - diff --git a/data/inputs/argon.cti b/data/inputs/argon.cti new file mode 100644 index 000000000..583597123 --- /dev/null +++ b/data/inputs/argon.cti @@ -0,0 +1,45 @@ +# +# Generated from file argon.inp +# by ck2cti on Mon Aug 25 09:52:59 2003 +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "argon", + elements = " Ar ", + species = """ AR """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name = "AR", + atoms = " Ar:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.33, + well_depth = 136.50), + note = "120186" + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- diff --git a/data/inputs/argon.xml b/data/inputs/argon.xml deleted file mode 100644 index 76ed1fa73..000000000 --- a/data/inputs/argon.xml +++ /dev/null @@ -1,47 +0,0 @@ - - - - - - - halt - warn - - Ar - AR - - - - - - - - - - - - Ar:1 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - - - - atom - 136.500 - 3.330 - 0.000 - 0.000 - 0.000 - - - - - diff --git a/data/inputs/gri30.cti b/data/inputs/gri30.cti index 296121a61..7520b6ffb 100644 --- a/data/inputs/gri30.cti +++ b/data/inputs/gri30.cti @@ -1,27 +1,12 @@ # # Generated from file gri30.inp -# by ck2ct on Fri Aug 8 20:22:21 2003 +# by ck2cti on Mon Aug 25 09:52:57 2003 # - # Transport data from file ../transport/gri30_tran.dat. - -#------------------------------------------------------------------------------- -# -# The default units. These will be used for dimensional quantities -# with unspecified units. -#------------------------------------------------------------------------------- units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") - - -#------------------------------------------------------------------------------- -# -# The phase definition. This specifies an ideal gas mixture that -# includes all species and reactions defined in this file. -# -#------------------------------------------------------------------------------- ideal_gas(name = "gri30", elements = " O H C N Ar ", species = """ H2 H O O2 OH H2O HO2 H2O2 C CH @@ -30,14 +15,44 @@ ideal_gas(name = "gri30", N NH NH2 NH3 NNH NO NO2 N2O HNO CN HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 C3H8 CH2CHO CH3CHO """, - reactions = "all" ) + reactions = "all", + kinetics = "GRI30", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + +ideal_gas(name = "gri30_mix", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + kinetics = "GRI30", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + +ideal_gas(name = "gri30_multi", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + kinetics = "GRI30", + transport = "Multi", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) #------------------------------------------------------------------------------- -# # Species data -# #------------------------------------------------------------------------------- species(name = "H2", @@ -55,7 +70,8 @@ species(name = "H2", diam = 2.92, well_depth = 38.00, polar = 0.79, - rot_relax = 280.00) + rot_relax = 280.00), + note = "TPIS78" ) species(name = "H", @@ -71,7 +87,8 @@ species(name = "H", transport = gas_transport( geom = "atom", diam = 2.05, - well_depth = 145.00) + well_depth = 145.00), + note = "L 7/88" ) species(name = "O", @@ -87,7 +104,8 @@ species(name = "O", transport = gas_transport( geom = "atom", diam = 2.75, - well_depth = 80.00) + well_depth = 80.00), + note = "L 1/90" ) species(name = "O2", @@ -105,7 +123,8 @@ species(name = "O2", diam = 3.46, well_depth = 107.40, polar = 1.60, - rot_relax = 3.80) + rot_relax = 3.80), + note = "TPIS89" ) species(name = "OH", @@ -121,7 +140,8 @@ species(name = "OH", transport = gas_transport( geom = "linear", diam = 2.75, - well_depth = 80.00) + well_depth = 80.00), + note = "RUS 78" ) species(name = "H2O", @@ -139,7 +159,8 @@ species(name = "H2O", diam = 2.60, well_depth = 572.40, dipole = 1.84, - rot_relax = 4.00) + rot_relax = 4.00), + note = "L 8/89" ) species(name = "HO2", @@ -156,7 +177,8 @@ species(name = "HO2", geom = "nonlinear", diam = 3.46, well_depth = 107.40, - rot_relax = 1.00) + rot_relax = 1.00), + note = "L 5/89" ) species(name = "H2O2", @@ -173,7 +195,8 @@ species(name = "H2O2", geom = "nonlinear", diam = 3.46, well_depth = 107.40, - rot_relax = 3.80) + rot_relax = 3.80), + note = "L 7/88" ) species(name = "C", @@ -189,7 +212,8 @@ species(name = "C", transport = gas_transport( geom = "atom", diam = 3.30, - well_depth = 71.40) + well_depth = 71.40), + note = "L11/88" ) species(name = "CH", @@ -205,7 +229,8 @@ species(name = "CH", transport = gas_transport( geom = "linear", diam = 2.75, - well_depth = 80.00) + well_depth = 80.00), + note = "TPIS79" ) species(name = "CH2", @@ -221,7 +246,8 @@ species(name = "CH2", transport = gas_transport( geom = "linear", diam = 3.80, - well_depth = 144.00) + well_depth = 144.00), + note = "L S/93" ) species(name = "CH2(S)", @@ -237,7 +263,8 @@ species(name = "CH2(S)", transport = gas_transport( geom = "linear", diam = 3.80, - well_depth = 144.00) + well_depth = 144.00), + note = "L S/93" ) species(name = "CH3", @@ -253,7 +280,8 @@ species(name = "CH3", transport = gas_transport( geom = "linear", diam = 3.80, - well_depth = 144.00) + well_depth = 144.00), + note = "L11/89" ) species(name = "CH4", @@ -271,7 +299,8 @@ species(name = "CH4", diam = 3.75, well_depth = 141.40, polar = 2.60, - rot_relax = 13.00) + rot_relax = 13.00), + note = "L 8/88" ) species(name = "CO", @@ -289,7 +318,8 @@ species(name = "CO", diam = 3.65, well_depth = 98.10, polar = 1.95, - rot_relax = 1.80) + rot_relax = 1.80), + note = "TPIS79" ) species(name = "CO2", @@ -307,7 +337,8 @@ species(name = "CO2", diam = 3.76, well_depth = 244.00, polar = 2.65, - rot_relax = 2.10) + rot_relax = 2.10), + note = "L 7/88" ) species(name = "HCO", @@ -323,7 +354,8 @@ species(name = "HCO", transport = gas_transport( geom = "nonlinear", diam = 3.59, - well_depth = 498.00) + well_depth = 498.00), + note = "L12/89" ) species(name = "CH2O", @@ -340,7 +372,8 @@ species(name = "CH2O", geom = "nonlinear", diam = 3.59, well_depth = 498.00, - rot_relax = 2.00) + rot_relax = 2.00), + note = "L 8/88" ) species(name = "CH2OH", @@ -358,7 +391,8 @@ species(name = "CH2OH", diam = 3.69, well_depth = 417.00, dipole = 1.70, - rot_relax = 2.00) + rot_relax = 2.00), + note = "GUNL93" ) species(name = "CH3O", @@ -376,7 +410,8 @@ species(name = "CH3O", diam = 3.69, well_depth = 417.00, dipole = 1.70, - rot_relax = 2.00) + rot_relax = 2.00), + note = "121686" ) species(name = "CH3OH", @@ -393,7 +428,8 @@ species(name = "CH3OH", geom = "nonlinear", diam = 3.63, well_depth = 481.80, - rot_relax = 1.00) + rot_relax = 1.00), + note = "L 8/88" ) species(name = "C2H", @@ -410,7 +446,8 @@ species(name = "C2H", geom = "linear", diam = 4.10, well_depth = 209.00, - rot_relax = 2.50) + rot_relax = 2.50), + note = "L 1/91" ) species(name = "C2H2", @@ -427,7 +464,8 @@ species(name = "C2H2", geom = "linear", diam = 4.10, well_depth = 209.00, - rot_relax = 2.50) + rot_relax = 2.50), + note = "L 1/91" ) species(name = "C2H3", @@ -444,7 +482,8 @@ species(name = "C2H3", geom = "nonlinear", diam = 4.10, well_depth = 209.00, - rot_relax = 1.00) + rot_relax = 1.00), + note = "L 2/92" ) species(name = "C2H4", @@ -461,7 +500,8 @@ species(name = "C2H4", geom = "nonlinear", diam = 3.97, well_depth = 280.80, - rot_relax = 1.50) + rot_relax = 1.50), + note = "L 1/91" ) species(name = "C2H5", @@ -478,7 +518,8 @@ species(name = "C2H5", geom = "nonlinear", diam = 4.30, well_depth = 252.30, - rot_relax = 1.50) + rot_relax = 1.50), + note = "L12/92" ) species(name = "C2H6", @@ -495,7 +536,8 @@ species(name = "C2H6", geom = "nonlinear", diam = 4.30, well_depth = 252.30, - rot_relax = 1.50) + rot_relax = 1.50), + note = "L 8/88" ) species(name = "HCCO", @@ -512,7 +554,8 @@ species(name = "HCCO", geom = "nonlinear", diam = 2.50, well_depth = 150.00, - rot_relax = 1.00) + rot_relax = 1.00), + note = "SRIC91" ) species(name = "CH2CO", @@ -529,7 +572,8 @@ species(name = "CH2CO", geom = "nonlinear", diam = 3.97, well_depth = 436.00, - rot_relax = 2.00) + rot_relax = 2.00), + note = "L 5/90" ) species(name = "HCCOH", @@ -546,7 +590,8 @@ species(name = "HCCOH", geom = "nonlinear", diam = 3.97, well_depth = 436.00, - rot_relax = 2.00) + rot_relax = 2.00), + note = "SRI91" ) species(name = "N", @@ -562,7 +607,8 @@ species(name = "N", transport = gas_transport( geom = "atom", diam = 3.30, - well_depth = 71.40) + well_depth = 71.40), + note = "L 6/88" ) species(name = "NH", @@ -579,7 +625,8 @@ species(name = "NH", geom = "linear", diam = 2.65, well_depth = 80.00, - rot_relax = 4.00) + rot_relax = 4.00), + note = "And94" ) species(name = "NH2", @@ -597,7 +644,8 @@ species(name = "NH2", diam = 2.65, well_depth = 80.00, polar = 2.26, - rot_relax = 4.00) + rot_relax = 4.00), + note = "And89" ) species(name = "NH3", @@ -615,7 +663,8 @@ species(name = "NH3", diam = 2.92, well_depth = 481.00, dipole = 1.47, - rot_relax = 10.00) + rot_relax = 10.00), + note = "J 6/77" ) species(name = "NNH", @@ -632,7 +681,8 @@ species(name = "NNH", geom = "nonlinear", diam = 3.80, well_depth = 71.40, - rot_relax = 1.00) + rot_relax = 1.00), + note = "T07/93" ) species(name = "NO", @@ -650,7 +700,8 @@ species(name = "NO", diam = 3.62, well_depth = 97.53, polar = 1.76, - rot_relax = 4.00) + rot_relax = 4.00), + note = "RUS 78" ) species(name = "NO2", @@ -667,7 +718,8 @@ species(name = "NO2", geom = "nonlinear", diam = 3.50, well_depth = 200.00, - rot_relax = 1.00) + rot_relax = 1.00), + note = "L 7/88" ) species(name = "N2O", @@ -684,7 +736,8 @@ species(name = "N2O", geom = "linear", diam = 3.83, well_depth = 232.40, - rot_relax = 1.00) + rot_relax = 1.00), + note = "L 7/88" ) species(name = "HNO", @@ -701,7 +754,8 @@ species(name = "HNO", geom = "nonlinear", diam = 3.49, well_depth = 116.70, - rot_relax = 1.00) + rot_relax = 1.00), + note = "And93" ) species(name = "CN", @@ -718,7 +772,8 @@ species(name = "CN", geom = "linear", diam = 3.86, well_depth = 75.00, - rot_relax = 1.00) + rot_relax = 1.00), + note = "HBH92" ) species(name = "HCN", @@ -735,7 +790,8 @@ species(name = "HCN", geom = "linear", diam = 3.63, well_depth = 569.00, - rot_relax = 1.00) + rot_relax = 1.00), + note = "GRI/98" ) species(name = "H2CN", @@ -752,7 +808,8 @@ species(name = "H2CN", geom = "linear", diam = 3.63, well_depth = 569.00, - rot_relax = 1.00) + rot_relax = 1.00), + note = "41687" ) species(name = "HCNN", @@ -769,7 +826,8 @@ species(name = "HCNN", geom = "nonlinear", diam = 2.50, well_depth = 150.00, - rot_relax = 1.00) + rot_relax = 1.00), + note = "SRI/94" ) species(name = "HCNO", @@ -786,7 +844,8 @@ species(name = "HCNO", geom = "nonlinear", diam = 3.83, well_depth = 232.40, - rot_relax = 1.00) + rot_relax = 1.00), + note = "BDEA94" ) species(name = "HOCN", @@ -803,7 +862,8 @@ species(name = "HOCN", geom = "nonlinear", diam = 3.83, well_depth = 232.40, - rot_relax = 1.00) + rot_relax = 1.00), + note = "BDEA94" ) species(name = "HNCO", @@ -820,7 +880,8 @@ species(name = "HNCO", geom = "nonlinear", diam = 3.83, well_depth = 232.40, - rot_relax = 1.00) + rot_relax = 1.00), + note = "BDEA94" ) species(name = "NCO", @@ -837,7 +898,8 @@ species(name = "NCO", geom = "linear", diam = 3.83, well_depth = 232.40, - rot_relax = 1.00) + rot_relax = 1.00), + note = "EA 93" ) species(name = "N2", @@ -855,7 +917,8 @@ species(name = "N2", diam = 3.62, well_depth = 97.53, polar = 1.76, - rot_relax = 4.00) + rot_relax = 4.00), + note = "121286" ) species(name = "AR", @@ -871,7 +934,8 @@ species(name = "AR", transport = gas_transport( geom = "atom", diam = 3.33, - well_depth = 136.50) + well_depth = 136.50), + note = "120186" ) species(name = "C3H7", @@ -888,7 +952,8 @@ species(name = "C3H7", geom = "nonlinear", diam = 4.98, well_depth = 266.80, - rot_relax = 1.00) + rot_relax = 1.00), + note = "L 9/84" ) species(name = "C3H8", @@ -905,7 +970,8 @@ species(name = "C3H8", geom = "nonlinear", diam = 4.98, well_depth = 266.80, - rot_relax = 1.00) + rot_relax = 1.00), + note = "L 4/85" ) species(name = "CH2CHO", @@ -922,7 +988,8 @@ species(name = "CH2CHO", geom = "nonlinear", diam = 3.97, well_depth = 436.00, - rot_relax = 2.00) + rot_relax = 2.00), + note = "SAND86" ) species(name = "CH3CHO", @@ -939,15 +1006,14 @@ species(name = "CH3CHO", geom = "nonlinear", diam = 3.97, well_depth = 436.00, - rot_relax = 2.00) + rot_relax = 2.00), + note = "L 8/88" ) #------------------------------------------------------------------------------- -# # Reaction data -# #------------------------------------------------------------------------------- # Reaction 1 @@ -1273,13 +1339,16 @@ falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)", reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110]) # Reaction 87 -reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500]) +reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500], + options = 'duplicate') # Reaction 88 -reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427]) +reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427], + options = 'duplicate') # Reaction 89 -reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410]) +reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410], + options = 'duplicate') # Reaction 90 reaction( "OH + C <=> H + CO", [5.00000E+13, 0, 0]) @@ -1361,10 +1430,12 @@ reaction( "OH + C2H6 <=> C2H5 + H2O", [3.54000E+06, 2.12, 870]) reaction( "OH + CH2CO <=> HCCO + H2O", [7.50000E+12, 0, 2000]) # Reaction 115 -reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630]) +reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630], + options = 'duplicate') # Reaction 116 -reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000]) +reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000], + options = 'duplicate') # Reaction 117 reaction( "HO2 + CH2 <=> OH + CH2O", [2.00000E+13, 0, 0]) @@ -1914,7 +1985,8 @@ reaction( "O + C2H4 <=> H + CH2CHO", [6.70000E+06, 1.83, 220]) reaction( "O + C2H5 <=> H + CH3CHO", [1.09600E+14, 0, 0]) # Reaction 287 -reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330]) +reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330], + options = 'duplicate') # Reaction 288 reaction( "OH + CH3 => H2 + CH2O", [8.00000E+09, 0.5, -1755]) diff --git a/data/inputs/gri30.xml b/data/inputs/gri30.xml deleted file mode 100755 index 273ba0d9c..000000000 --- a/data/inputs/gri30.xml +++ /dev/null @@ -1,6119 +0,0 @@ - - - - - - - halt - warn - - O H C N Ar - - H2 H O O2 OH H2O HO2 H2O2 C CH - CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O - CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH - N NH NH2 NH3 NNH NO NO2 N2O HNO CN - HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 - C3H8 CH2CHO CH3CHO - - - - - - - - - - - - H:2 - - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, - -7.376117610E-12, -9.179351730E+02, 6.830102380E-01, - - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, - 2.002553760E-14, -9.501589220E+02, -3.205023310E+00, - - - - linear - 38.000 - 2.920 - 0.000 - 0.790 - 280.000 - - - - - - H:1 - - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, - -9.277323320E-22, 2.547365990E+04, -4.466828530E-01, - - - - 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, - 4.981973570E-22, 2.547365990E+04, -4.466829140E-01, - - - - atom - 145.000 - 2.050 - 0.000 - 0.000 - 0.000 - - - - - - O:1 - - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, - 2.112659710E-12, 2.912225920E+04, 2.051933460E+00, - - - - 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, - 1.228336910E-15, 2.921757910E+04, 4.784338640E+00, - - - - atom - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - O:2 - - - - 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, - 3.243728370E-12, -1.063943560E+03, 3.657675730E+00, - - - - 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, - -2.167177940E-14, -1.088457720E+03, 5.453231290E+00, - - - - linear - 107.400 - 3.460 - 0.000 - 1.600 - 3.800 - - - - - - H:1 O:1 - - - - 3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09, - 1.364114700E-12, 3.615080560E+03, -1.039254580E-01, - - - - 3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11, - 1.174123760E-14, 3.858657000E+03, 4.476696100E+00, - - - - linear - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - H:2 O:1 - - - - 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, - 1.771978170E-12, -3.029372670E+04, -8.490322080E-01, - - - - 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, - 1.682009920E-14, -3.000429710E+04, 4.966770100E+00, - - - - nonlinear - 572.400 - 2.600 - 1.840 - 0.000 - 4.000 - - - - - - H:1 O:2 - - - - 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, - 9.292251240E-12, 2.948080400E+02, 3.716662450E+00, - - - - 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, - -1.079085350E-14, 1.118567130E+02, 3.785102150E+00, - - - - nonlinear - 107.400 - 3.460 - 0.000 - 0.000 - 1.000 - - - - - - H:2 O:2 - - - - 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08, - 8.624543630E-12, -1.770258210E+04, 3.435050740E+00, - - - - 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10, - -2.879083050E-14, -1.786178770E+04, 2.916156620E+00, - - - - nonlinear - 107.400 - 3.460 - 0.000 - 0.000 - 3.800 - - - - - - C:1 - - - - 2.554239550E+00, -3.215377240E-04, 7.337922450E-07, -7.322348890E-10, - 2.665214460E-13, 8.544388320E+04, 4.531308480E+00, - - - - 2.492668880E+00, 4.798892840E-05, -7.243350200E-08, 3.742910290E-11, - -4.872778930E-15, 8.545129530E+04, 4.801503730E+00, - - - - atom - 71.400 - 3.300 - 0.000 - 0.000 - 0.000 - - - - - - H:1 C:1 - - - - 3.489816650E+00, 3.238355410E-04, -1.688990650E-06, 3.162173270E-09, - -1.406090670E-12, 7.079729340E+04, 2.084011080E+00, - - - - 2.878464730E+00, 9.709136810E-04, 1.444456550E-07, -1.306878490E-10, - 1.760793830E-14, 7.101243640E+04, 5.484979990E+00, - - - - linear - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - H:2 C:1 - - - - 3.762678670E+00, 9.688721430E-04, 2.794898410E-06, -3.850911530E-09, - 1.687417190E-12, 4.600404010E+04, 1.562531850E+00, - - - - 2.874101130E+00, 3.656392920E-03, -1.408945970E-06, 2.601795490E-10, - -1.877275670E-14, 4.626360400E+04, 6.171193240E+00, - - - - linear - 144.000 - 3.800 - 0.000 - 0.000 - 0.000 - - - - - - H:2 C:1 - - - - 4.198604110E+00, -2.366614190E-03, 8.232962200E-06, -6.688159810E-09, - 1.943147370E-12, 5.049681630E+04, -7.691189670E-01, - - - - 2.292038420E+00, 4.655886370E-03, -2.011919470E-06, 4.179060000E-10, - -3.397163650E-14, 5.092599970E+04, 8.626501690E+00, - - - - linear - 144.000 - 3.800 - 0.000 - 0.000 - 0.000 - - - - - - H:3 C:1 - - - - 3.673590400E+00, 2.010951750E-03, 5.730218560E-06, -6.871174250E-09, - 2.543857340E-12, 1.644499880E+04, 1.604564330E+00, - - - - 2.285717720E+00, 7.239900370E-03, -2.987143480E-06, 5.956846440E-10, - -4.671543940E-14, 1.677558430E+04, 8.480071790E+00, - - - - linear - 144.000 - 3.800 - 0.000 - 0.000 - 0.000 - - - - - - H:4 C:1 - - - - 5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08, - 1.666939560E-11, -1.024664760E+04, -4.641303760E+00, - - - - 7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09, - -1.018152300E-13, -9.468344590E+03, 1.843731800E+01, - - - - nonlinear - 141.400 - 3.750 - 0.000 - 2.600 - 13.000 - - - - - - C:1 O:1 - - - - 3.579533470E+00, -6.103536800E-04, 1.016814330E-06, 9.070058840E-10, - -9.044244990E-13, -1.434408600E+04, 3.508409280E+00, - - - - 2.715185610E+00, 2.062527430E-03, -9.988257710E-07, 2.300530080E-10, - -2.036477160E-14, -1.415187240E+04, 7.818687720E+00, - - - - linear - 98.100 - 3.650 - 0.000 - 1.950 - 1.800 - - - - - - C:1 O:2 - - - - 2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09, - -1.436995480E-13, -4.837196970E+04, 9.901052220E+00, - - - - 3.857460290E+00, 4.414370260E-03, -2.214814040E-06, 5.234901880E-10, - -4.720841640E-14, -4.875916600E+04, 2.271638060E+00, - - - - linear - 244.000 - 3.760 - 0.000 - 2.650 - 2.100 - - - - - - H:1 C:1 O:1 - - - - 4.221185840E+00, -3.243925320E-03, 1.377994460E-05, -1.331440930E-08, - 4.337688650E-12, 3.839564960E+03, 3.394372430E+00, - - - - 2.772174380E+00, 4.956955260E-03, -2.484456130E-06, 5.891617780E-10, - -5.335087110E-14, 4.011918150E+03, 9.798344920E+00, - - - - nonlinear - 498.000 - 3.590 - 0.000 - 0.000 - 0.000 - - - - - - H:2 C:1 O:1 - - - - 4.793723150E+00, -9.908333690E-03, 3.732200080E-05, -3.792852610E-08, - 1.317726520E-11, -1.430895670E+04, 6.028129000E-01, - - - - 1.760690080E+00, 9.200000820E-03, -4.422588130E-06, 1.006412120E-09, - -8.838556400E-14, -1.399583230E+04, 1.365632300E+01, - - - - nonlinear - 498.000 - 3.590 - 0.000 - 0.000 - 2.000 - - - - - - H:3 C:1 O:1 - - - - 3.863889180E+00, 5.596723040E-03, 5.932717910E-06, -1.045320120E-08, - 4.369672780E-12, -3.193913670E+03, 5.473022430E+00, - - - - 3.692665690E+00, 8.645767970E-03, -3.751011200E-06, 7.872346360E-10, - -6.485542010E-14, -3.242506270E+03, 5.810432150E+00, - - - - nonlinear - 417.000 - 3.690 - 1.700 - 0.000 - 2.000 - - - - - - H:3 C:1 O:1 - - - - 2.106204000E+00, 7.216595000E-03, 5.338472000E-06, -7.377636000E-09, - 2.075610000E-12, 9.786011000E+02, 1.315217700E+01, - - - - 3.770799000E+00, 7.871497000E-03, -2.656384000E-06, 3.944431000E-10, - -2.112616000E-14, 1.278325200E+02, 2.929575000E+00, - - - - nonlinear - 417.000 - 3.690 - 1.700 - 0.000 - 2.000 - - - - - - H:4 C:1 O:1 - - - - 5.715395820E+00, -1.523091290E-02, 6.524411550E-05, -7.108068890E-08, - 2.613526980E-11, -2.564276560E+04, -1.504098230E+00, - - - - 1.789707910E+00, 1.409382920E-02, -6.365008350E-06, 1.381710850E-09, - -1.170602200E-13, -2.537487470E+04, 1.450236230E+01, - - - - nonlinear - 481.800 - 3.630 - 0.000 - 0.000 - 1.000 - - - - - - H:1 C:2 - - - - 2.889657330E+00, 1.340996110E-02, -2.847695010E-05, 2.947910450E-08, - -1.093315110E-11, 6.683939320E+04, 6.222964380E+00, - - - - 3.167806520E+00, 4.752219020E-03, -1.837870770E-06, 3.041902520E-10, - -1.772327700E-14, 6.712106500E+04, 6.635894750E+00, - - - - linear - 209.000 - 4.100 - 0.000 - 0.000 - 2.500 - - - - - - H:2 C:2 - - - - 8.086810940E-01, 2.336156290E-02, -3.551718150E-05, 2.801524370E-08, - -8.500729740E-12, 2.642898070E+04, 1.393970510E+01, - - - - 4.147569640E+00, 5.961666640E-03, -2.372948520E-06, 4.674121710E-10, - -3.612352130E-14, 2.593599920E+04, -1.230281210E+00, - - - - linear - 209.000 - 4.100 - 0.000 - 0.000 - 2.500 - - - - - - H:3 C:2 - - - - 3.212466450E+00, 1.514791620E-03, 2.592094120E-05, -3.576578470E-08, - 1.471508730E-11, 3.485984680E+04, 8.510540250E+00, - - - - 3.016724000E+00, 1.033022920E-02, -4.680823490E-06, 1.017632880E-09, - -8.626070410E-14, 3.461287390E+04, 7.787323780E+00, - - - - nonlinear - 209.000 - 4.100 - 0.000 - 0.000 - 1.000 - - - - - - H:4 C:2 - - - - 3.959201480E+00, -7.570522470E-03, 5.709902920E-05, -6.915887530E-08, - 2.698843730E-11, 5.089775930E+03, 4.097330960E+00, - - - - 2.036111160E+00, 1.464541510E-02, -6.710779150E-06, 1.472229230E-09, - -1.257060610E-13, 4.939886140E+03, 1.030536930E+01, - - - - nonlinear - 280.800 - 3.970 - 0.000 - 0.000 - 1.500 - - - - - - H:5 C:2 - - - - 4.306465680E+00, -4.186588920E-03, 4.971428070E-05, -5.991266060E-08, - 2.305090040E-11, 1.284162650E+04, 4.707209240E+00, - - - - 1.954656420E+00, 1.739727220E-02, -7.982066680E-06, 1.752176890E-09, - -1.496415760E-13, 1.285752000E+04, 1.346243430E+01, - - - - nonlinear - 252.300 - 4.300 - 0.000 - 0.000 - 1.500 - - - - - - H:6 C:2 - - - - 4.291424920E+00, -5.501542700E-03, 5.994382880E-05, -7.084662850E-08, - 2.686857710E-11, -1.152220550E+04, 2.666823160E+00, - - - - 1.071881500E+00, 2.168526770E-02, -1.002560670E-05, 2.214120010E-09, - -1.900028900E-13, -1.142639320E+04, 1.511561070E+01, - - - - nonlinear - 252.300 - 4.300 - 0.000 - 0.000 - 1.500 - - - - - - H:1 C:2 O:1 - - - - 2.251721400E+00, 1.765502100E-02, -2.372910100E-05, 1.727575900E-08, - -5.066481100E-12, 2.005944900E+04, 1.249041700E+01, - - - - 5.628205800E+00, 4.085340100E-03, -1.593454700E-06, 2.862605200E-10, - -1.940783200E-14, 1.932721500E+04, -3.930259500E+00, - - - - nonlinear - 150.000 - 2.500 - 0.000 - 0.000 - 1.000 - - - - - - H:2 C:2 O:1 - - - - 2.135836300E+00, 1.811887210E-02, -1.739474740E-05, 9.343975680E-09, - -2.014576150E-12, -7.042918040E+03, 1.221564800E+01, - - - - 4.511297320E+00, 9.003597450E-03, -4.169396350E-06, 9.233458820E-10, - -7.948382010E-14, -7.551053110E+03, 6.322472050E-01, - - - - nonlinear - 436.000 - 3.970 - 0.000 - 0.000 - 2.000 - - - - - - H:2 C:2 O:1 - - - - 1.242373300E+00, 3.107220100E-02, -5.086686400E-05, 4.313713100E-08, - -1.401459400E-11, 8.031614300E+03, 1.387431900E+01, - - - - 5.923829100E+00, 6.792360000E-03, -2.565856400E-06, 4.498784100E-10, - -2.994010100E-14, 7.264626000E+03, -7.601774200E+00, - - - - nonlinear - 436.000 - 3.970 - 0.000 - 0.000 - 2.000 - - - - - - N:1 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 5.610463700E+04, 4.193908700E+00, - - - - 2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11, - -2.036098200E-15, 5.613377300E+04, 4.649609600E+00, - - - - atom - 71.400 - 3.300 - 0.000 - 0.000 - 0.000 - - - - - - H:1 N:1 - - - - 3.492908500E+00, 3.117919800E-04, -1.489048400E-06, 2.481644200E-09, - -1.035696700E-12, 4.188062900E+04, 1.848327800E+00, - - - - 2.783692800E+00, 1.329843000E-03, -4.247804700E-07, 7.834850100E-11, - -5.504447000E-15, 4.212084800E+04, 5.740779900E+00, - - - - linear - 80.000 - 2.650 - 0.000 - 0.000 - 4.000 - - - - - - H:2 N:1 - - - - 4.204002900E+00, -2.106138500E-03, 7.106834800E-06, -5.611519700E-09, - 1.644071700E-12, 2.188591000E+04, -1.418424800E-01, - - - - 2.834742100E+00, 3.207308200E-03, -9.339080400E-07, 1.370295300E-10, - -7.920614400E-15, 2.217195700E+04, 6.520416300E+00, - - - - nonlinear - 80.000 - 2.650 - 0.000 - 2.260 - 4.000 - - - - - - H:3 N:1 - - - - 4.286027400E+00, -4.660523000E-03, 2.171851300E-05, -2.280888700E-08, - 8.263804600E-12, -6.741728500E+03, -6.253727700E-01, - - - - 2.634452100E+00, 5.666256000E-03, -1.727867600E-06, 2.386716100E-10, - -1.257878600E-14, -6.544695800E+03, 6.566292800E+00, - - - - nonlinear - 481.000 - 2.920 - 1.470 - 0.000 - 10.000 - - - - - - H:1 N:2 - - - - 4.344692700E+00, -4.849707200E-03, 2.005945900E-05, -2.172646400E-08, - 7.946953900E-12, 2.879197300E+04, 2.977941000E+00, - - - - 3.766754400E+00, 2.891508200E-03, -1.041662000E-06, 1.684259400E-10, - -1.009189600E-14, 2.865069700E+04, 4.470506700E+00, - - - - nonlinear - 71.400 - 3.800 - 0.000 - 0.000 - 1.000 - - - - - - O:1 N:1 - - - - 4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09, - 2.803577000E-12, 9.844623000E+03, 2.280846400E+00, - - - - 3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11, - -4.033609900E-15, 9.920974600E+03, 6.369302700E+00, - - - - linear - 97.530 - 3.620 - 0.000 - 1.760 - 4.000 - - - - - - O:2 N:1 - - - - 3.944031200E+00, -1.585429000E-03, 1.665781200E-05, -2.047542600E-08, - 7.835056400E-12, 2.896617900E+03, 6.311991700E+00, - - - - 4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10, - -1.051089500E-14, 2.316498300E+03, -1.174169500E-01, - - - - nonlinear - 200.000 - 3.500 - 0.000 - 0.000 - 1.000 - - - - - - O:1 N:2 - - - - 2.257150200E+00, 1.130472800E-02, -1.367131900E-05, 9.681980600E-09, - -2.930718200E-12, 8.741774400E+03, 1.075799200E+01, - - - - 4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10, - -9.775230300E-15, 8.073404800E+03, -2.201720700E+00, - - - - linear - 232.400 - 3.830 - 0.000 - 0.000 - 1.000 - - - - - - H:1 O:1 N:1 - - - - 4.533491600E+00, -5.669617100E-03, 1.847320700E-05, -1.713709400E-08, - 5.545457300E-12, 1.154829700E+04, 1.749841700E+00, - - - - 2.979250900E+00, 3.494405900E-03, -7.854977800E-07, 5.747959400E-11, - -1.933591600E-16, 1.175058200E+04, 8.606372800E+00, - - - - nonlinear - 116.700 - 3.490 - 0.000 - 0.000 - 1.000 - - - - - - C:1 N:1 - - - - 3.612935100E+00, -9.555132700E-04, 2.144297700E-06, -3.151632300E-10, - -4.643035600E-13, 5.170834000E+04, 3.980499500E+00, - - - - 3.745980500E+00, 4.345077500E-05, 2.970598400E-07, -6.865180600E-11, - 4.413417300E-15, 5.153618800E+04, 2.786760100E+00, - - - - linear - 75.000 - 3.860 - 0.000 - 0.000 - 1.000 - - - - - - H:1 C:1 N:1 - - - - 2.258988600E+00, 1.005117000E-02, -1.335176300E-05, 1.009234900E-08, - -3.008902800E-12, 1.471263300E+04, 8.916441900E+00, - - - - 3.802239200E+00, 3.146422800E-03, -1.063218500E-06, 1.661975700E-10, - -9.799757000E-15, 1.440729200E+04, 1.575460100E+00, - - - - linear - 569.000 - 3.630 - 0.000 - 0.000 - 1.000 - - - - - - H:2 C:1 N:1 - - - - 2.851661000E+00, 5.695233100E-03, 1.071140000E-06, -1.622612000E-09, - -2.351108100E-13, 2.863782000E+04, 8.992751100E+00, - - - - 5.209703000E+00, 2.969291100E-03, -2.855589100E-07, -1.635550000E-10, - 3.043258900E-14, 2.767710900E+04, -4.444478000E+00, - - - - linear - 569.000 - 3.630 - 0.000 - 0.000 - 1.000 - - - - - - H:1 C:1 N:2 - - - - 2.524319400E+00, 1.596061900E-02, -1.881635400E-05, 1.212554000E-08, - -3.235737800E-12, 5.426198400E+04, 1.167587000E+01, - - - - 5.894636200E+00, 3.989595900E-03, -1.598238000E-06, 2.924939500E-10, - -2.009468600E-14, 5.345294100E+04, -5.103050200E+00, - - - - nonlinear - 150.000 - 2.500 - 0.000 - 0.000 - 1.000 - - - - - - H:1 C:1 O:1 N:1 - - - - 2.647279890E+00, 1.275053420E-02, -1.047942360E-05, 4.414328360E-09, - -7.575214660E-13, 1.929902520E+04, 1.073329720E+01, - - - - 6.598604560E+00, 3.027786260E-03, -1.077043460E-06, 1.716665280E-10, - -1.014393910E-14, 1.796613390E+04, -1.033065990E+01, - - - - nonlinear - 232.400 - 3.830 - 0.000 - 0.000 - 1.000 - - - - - - H:1 C:1 O:1 N:1 - - - - 3.786049520E+00, 6.886679220E-03, -3.214878640E-06, 5.171957670E-10, - 1.193607880E-14, -2.826984000E+03, 5.632921620E+00, - - - - 5.897848850E+00, 3.167893930E-03, -1.118010640E-06, 1.772431440E-10, - -1.043391770E-14, -3.706533310E+03, -6.181678250E+00, - - - - nonlinear - 232.400 - 3.830 - 0.000 - 0.000 - 1.000 - - - - - - H:1 C:1 O:1 N:1 - - - - 3.630963170E+00, 7.302823570E-03, -2.280500030E-06, -6.612712980E-10, - 3.622357520E-13, -1.558736360E+04, 6.194577270E+00, - - - - 6.223951340E+00, 3.178640040E-03, -1.093787550E-06, 1.707351630E-10, - -9.950219550E-15, -1.665993440E+04, -8.382247410E+00, - - - - nonlinear - 232.400 - 3.830 - 0.000 - 0.000 - 1.000 - - - - - - C:1 O:1 N:1 - - - - 2.826930800E+00, 8.805168800E-03, -8.386613400E-06, 4.801696400E-09, - -1.331359500E-12, 1.468247700E+04, 9.550464600E+00, - - - - 5.152184500E+00, 2.305176100E-03, -8.803315300E-07, 1.478909800E-10, - -9.097799600E-15, 1.400412300E+04, -2.544266000E+00, - - - - linear - 232.400 - 3.830 - 0.000 - 0.000 - 1.000 - - - - - - N:2 - - - - 3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09, - -2.444854000E-12, -1.020899900E+03, 3.950372000E+00, - - - - 2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10, - -6.753351000E-15, -9.227977000E+02, 5.980528000E+00, - - - - linear - 97.530 - 3.620 - 0.000 - 1.760 - 4.000 - - - - - - Ar:1 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - - - - atom - 136.500 - 3.330 - 0.000 - 0.000 - 0.000 - - - - - - H:7 C:3 - - - - 1.051551800E+00, 2.599198000E-02, 2.380054000E-06, -1.960956900E-08, - 9.373247000E-12, 1.063186300E+04, 2.112255900E+01, - - - - 7.702698700E+00, 1.604420300E-02, -5.283322000E-06, 7.629859000E-10, - -3.939228400E-14, 8.298433600E+03, -1.548018000E+01, - - - - nonlinear - 266.800 - 4.980 - 0.000 - 0.000 - 1.000 - - - - - - H:8 C:3 - - - - 9.335538100E-01, 2.642457900E-02, 6.105972700E-06, -2.197749900E-08, - 9.514925300E-12, -1.395852000E+04, 1.920169100E+01, - - - - 7.534136800E+00, 1.887223900E-02, -6.271849100E-06, 9.147564900E-10, - -4.783806900E-14, -1.646751600E+04, -1.789234900E+01, - - - - nonlinear - 266.800 - 4.980 - 0.000 - 0.000 - 1.000 - - - - - - H:3 C:2 O:1 - - - - 3.409062000E+00, 1.073857400E-02, 1.891492000E-06, -7.158583000E-09, - 2.867385000E-12, 1.521476600E+03, 9.558290000E+00, - - - - 5.975670000E+00, 8.130591000E-03, -2.743624000E-06, 4.070304000E-10, - -2.176017000E-14, 4.903218000E+02, -5.045251000E+00, - - - - nonlinear - 436.000 - 3.970 - 0.000 - 0.000 - 2.000 - - - - - - H:4 C:2 O:1 - - - - 4.729459500E+00, -3.193285800E-03, 4.753492100E-05, -5.745861100E-08, - 2.193111200E-11, -2.157287800E+04, 4.103015900E+00, - - - - 5.404110800E+00, 1.172305900E-02, -4.226313700E-06, 6.837245100E-10, - -4.098486300E-14, -2.259312200E+04, -3.480791700E+00, - - - - nonlinear - 436.000 - 3.970 - 0.000 - 0.000 - 2.000 - - - - - - - - 2 O + M [=] O2 + M - - - 1.200000E+17 - -1 - 0.000000 - - AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 - - O:2 - O2:1 - - - - - O + H + M [=] OH + M - - - 5.000000E+17 - -1 - 0.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - - H:1 O:1 - OH:1 - - - - - O + H2 [=] H + OH - - - 3.870000E+04 - 2.7000000000000002 - 6260.000000 - - - H2:1 O:1 - H:1 OH:1 - - - - - O + HO2 [=] OH + O2 - - - 2.000000E+13 - 0 - 0.000000 - - - HO2:1 O:1 - O2:1 OH:1 - - - - - O + H2O2 [=] OH + HO2 - - - 9.630000E+06 - 2 - 4000.000000 - - - H2O2:1 O:1 - HO2:1 OH:1 - - - - - O + CH [=] H + CO - - - 5.700000E+13 - 0 - 0.000000 - - - CH:1 O:1 - H:1 CO:1 - - - - - O + CH2 [=] H + HCO - - - 8.000000E+13 - 0 - 0.000000 - - - CH2:1 O:1 - H:1 HCO:1 - - - - - O + CH2(S) [=] H2 + CO - - - 1.500000E+13 - 0 - 0.000000 - - - CH2(S):1 O:1 - H2:1 CO:1 - - - - - O + CH2(S) [=] H + HCO - - - 1.500000E+13 - 0 - 0.000000 - - - CH2(S):1 O:1 - H:1 HCO:1 - - - - - O + CH3 [=] H + CH2O - - - 5.060000E+13 - 0 - 0.000000 - - - CH3:1 O:1 - CH2O:1 H:1 - - - - - O + CH4 [=] OH + CH3 - - - 1.020000E+09 - 1.5 - 8600.000000 - - - CH4:1 O:1 - CH3:1 OH:1 - - - - - O + CO (+ M) [=] CO2 (+ M) - - - 1.800000E+10 - 0 - 2385.000000 - - - 6.020000E+14 - 0 - 3000.000000 - - AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 - - - CO:1 O:1 - CO2:1 - - - - - O + HCO [=] OH + CO - - - 3.000000E+13 - 0 - 0.000000 - - - HCO:1 O:1 - CO:1 OH:1 - - - - - O + HCO [=] H + CO2 - - - 3.000000E+13 - 0 - 0.000000 - - - HCO:1 O:1 - H:1 CO2:1 - - - - - O + CH2O [=] OH + HCO - - - 3.900000E+13 - 0 - 3540.000000 - - - CH2O:1 O:1 - HCO:1 OH:1 - - - - - O + CH2OH [=] OH + CH2O - - - 1.000000E+13 - 0 - 0.000000 - - - CH2OH:1 O:1 - CH2O:1 OH:1 - - - - - O + CH3O [=] OH + CH2O - - - 1.000000E+13 - 0 - 0.000000 - - - CH3O:1 O:1 - CH2O:1 OH:1 - - - - - O + CH3OH [=] OH + CH2OH - - - 3.880000E+05 - 2.5 - 3100.000000 - - - CH3OH:1 O:1 - CH2OH:1 OH:1 - - - - - O + CH3OH [=] OH + CH3O - - - 1.300000E+05 - 2.5 - 5000.000000 - - - CH3OH:1 O:1 - CH3O:1 OH:1 - - - - - O + C2H [=] CH + CO - - - 5.000000E+13 - 0 - 0.000000 - - - C2H:1 O:1 - CH:1 CO:1 - - - - - O + C2H2 [=] H + HCCO - - - 1.350000E+07 - 2 - 1900.000000 - - - C2H2:1 O:1 - H:1 HCCO:1 - - - - - O + C2H2 [=] OH + C2H - - - 4.600000E+19 - -1.4099999999999999 - 28950.000000 - - - C2H2:1 O:1 - C2H:1 OH:1 - - - - - O + C2H2 [=] CO + CH2 - - - 6.940000E+06 - 2 - 1900.000000 - - - C2H2:1 O:1 - CH2:1 CO:1 - - - - - O + C2H3 [=] H + CH2CO - - - 3.000000E+13 - 0 - 0.000000 - - - C2H3:1 O:1 - H:1 CH2CO:1 - - - - - O + C2H4 [=] CH3 + HCO - - - 1.250000E+07 - 1.8300000000000001 - 220.000000 - - - C2H4:1 O:1 - CH3:1 HCO:1 - - - - - O + C2H5 [=] CH3 + CH2O - - - 2.240000E+13 - 0 - 0.000000 - - - C2H5:1 O:1 - CH2O:1 CH3:1 - - - - - O + C2H6 [=] OH + C2H5 - - - 8.980000E+07 - 1.9199999999999999 - 5690.000000 - - - C2H6:1 O:1 - C2H5:1 OH:1 - - - - - O + HCCO [=] H + 2 CO - - - 1.000000E+14 - 0 - 0.000000 - - - HCCO:1 O:1 - H:1 CO:2 - - - - - O + CH2CO [=] OH + HCCO - - - 1.000000E+13 - 0 - 8000.000000 - - - CH2CO:1 O:1 - HCCO:1 OH:1 - - - - - O + CH2CO [=] CH2 + CO2 - - - 1.750000E+12 - 0 - 1350.000000 - - - CH2CO:1 O:1 - CH2:1 CO2:1 - - - - - O2 + CO [=] O + CO2 - - - 2.500000E+12 - 0 - 47800.000000 - - - CO:1 O2:1 - CO2:1 O:1 - - - - - O2 + CH2O [=] HO2 + HCO - - - 1.000000E+14 - 0 - 40000.000000 - - - CH2O:1 O2:1 - HO2:1 HCO:1 - - - - - H + O2 + M [=] HO2 + M - - - 2.800000E+18 - -0.85999999999999999 - 0.000000 - - AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 - - H:1 O2:1 - HO2:1 - - - - - H + 2 O2 [=] HO2 + O2 - - - 2.080000E+19 - -1.24 - 0.000000 - - - H:1 O2:2 - HO2:1 O2:1 - - - - - H + O2 + H2O [=] HO2 + H2O - - - 1.126000E+19 - -0.76000000000000001 - 0.000000 - - - H:1 H2O:1 O2:1 - H2O:1 HO2:1 - - - - - H + O2 + N2 [=] HO2 + N2 - - - 2.600000E+19 - -1.24 - 0.000000 - - - H:1 N2:1 O2:1 - N2:1 HO2:1 - - - - - H + O2 + AR [=] HO2 + AR - - - 7.000000E+17 - -0.80000000000000004 - 0.000000 - - - H:1 AR:1 O2:1 - AR:1 HO2:1 - - - - - H + O2 [=] O + OH - - - 2.650000E+16 - -0.67069999999999996 - 17041.000000 - - - H:1 O2:1 - O:1 OH:1 - - - - - 2 H + M [=] H2 + M - - - 1.000000E+18 - -1 - 0.000000 - - AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0 - - H:2 - H2:1 - - - - - 2 H + H2 [=] 2 H2 - - - 9.000000E+16 - -0.59999999999999998 - 0.000000 - - - H2:1 H:2 - H2:2 - - - - - 2 H + H2O [=] H2 + H2O - - - 6.000000E+19 - -1.25 - 0.000000 - - - H:2 H2O:1 - H2:1 H2O:1 - - - - - 2 H + CO2 [=] H2 + CO2 - - - 5.500000E+20 - -2 - 0.000000 - - - H:2 CO2:1 - H2:1 CO2:1 - - - - - H + OH + M [=] H2O + M - - - 2.200000E+22 - -2 - 0.000000 - - AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 - - H:1 OH:1 - H2O:1 - - - - - H + HO2 [=] O + H2O - - - 3.970000E+12 - 0 - 671.000000 - - - H:1 HO2:1 - H2O:1 O:1 - - - - - H + HO2 [=] O2 + H2 - - - 4.480000E+13 - 0 - 1068.000000 - - - H:1 HO2:1 - H2:1 O2:1 - - - - - H + HO2 [=] 2 OH - - - 8.400000E+13 - 0 - 635.000000 - - - H:1 HO2:1 - OH:2 - - - - - H + H2O2 [=] HO2 + H2 - - - 1.210000E+07 - 2 - 5200.000000 - - - H:1 H2O2:1 - H2:1 HO2:1 - - - - - H + H2O2 [=] OH + H2O - - - 1.000000E+13 - 0 - 3600.000000 - - - H:1 H2O2:1 - H2O:1 OH:1 - - - - - H + CH [=] C + H2 - - - 1.650000E+14 - 0 - 0.000000 - - - H:1 CH:1 - H2:1 C:1 - - - - - H + CH2 (+ M) [=] CH3 (+ M) - - - 6.000000E+14 - 0 - 0.000000 - - - 1.040000E+26 - -2.7599999999999998 - 1600.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.562 91 5836 8552 - - H:1 CH2:1 - CH3:1 - - - - - H + CH2(S) [=] CH + H2 - - - 3.000000E+13 - 0 - 0.000000 - - - H:1 CH2(S):1 - H2:1 CH:1 - - - - - H + CH3 (+ M) [=] CH4 (+ M) - - - 1.390000E+16 - -0.53400000000000003 - 536.000000 - - - 2.620000E+33 - -4.7599999999999998 - 2440.000000 - - AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6 - 0.783 74 2941 6964 - - H:1 CH3:1 - CH4:1 - - - - - H + CH4 [=] CH3 + H2 - - - 6.600000E+08 - 1.6200000000000001 - 10840.000000 - - - H:1 CH4:1 - H2:1 CH3:1 - - - - - H + HCO (+ M) [=] CH2O (+ M) - - - 1.090000E+12 - 0.47999999999999998 - -260.000000 - - - 2.470000E+24 - -2.5699999999999998 - 425.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.7824 271 2755 6570 - - H:1 HCO:1 - CH2O:1 - - - - - H + HCO [=] H2 + CO - - - 7.340000E+13 - 0 - 0.000000 - - - H:1 HCO:1 - H2:1 CO:1 - - - - - H + CH2O (+ M) [=] CH2OH (+ M) - - - 5.400000E+11 - 0.45400000000000001 - 3600.000000 - - - 1.270000E+32 - -4.8200000000000003 - 6530.000000 - - C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.7187 103 1291 4160 - - CH2O:1 H:1 - CH2OH:1 - - - - - H + CH2O (+ M) [=] CH3O (+ M) - - - 5.400000E+11 - 0.45400000000000001 - 2600.000000 - - - 2.200000E+30 - -4.7999999999999998 - 5560.000000 - - C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.758 94 1555 4200 - - CH2O:1 H:1 - CH3O:1 - - - - - H + CH2O [=] HCO + H2 - - - 5.740000E+07 - 1.8999999999999999 - 2742.000000 - - - CH2O:1 H:1 - H2:1 HCO:1 - - - - - H + CH2OH (+ M) [=] CH3OH (+ M) - - - 1.055000E+12 - 0.5 - 86.000000 - - - 4.360000E+31 - -4.6500000000000004 - 5080.000000 - - C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.6 100 90000 10000 - - H:1 CH2OH:1 - CH3OH:1 - - - - - H + CH2OH [=] H2 + CH2O - - - 2.000000E+13 - 0 - 0.000000 - - - H:1 CH2OH:1 - H2:1 CH2O:1 - - - - - H + CH2OH [=] OH + CH3 - - - 1.650000E+11 - 0.65000000000000002 - -284.000000 - - - H:1 CH2OH:1 - CH3:1 OH:1 - - - - - H + CH2OH [=] CH2(S) + H2O - - - 3.280000E+13 - -0.089999999999999997 - 610.000000 - - - H:1 CH2OH:1 - CH2(S):1 H2O:1 - - - - - H + CH3O (+ M) [=] CH3OH (+ M) - - - 2.430000E+12 - 0.51500000000000001 - 50.000000 - - - 4.660000E+41 - -7.4400000000000004 - 14080.000000 - - C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.7 100 90000 10000 - - H:1 CH3O:1 - CH3OH:1 - - - - - H + CH3O [=] H + CH2OH - - - 4.150000E+07 - 1.6299999999999999 - 1924.000000 - - - H:1 CH3O:1 - H:1 CH2OH:1 - - - - - H + CH3O [=] H2 + CH2O - - - 2.000000E+13 - 0 - 0.000000 - - - H:1 CH3O:1 - H2:1 CH2O:1 - - - - - H + CH3O [=] OH + CH3 - - - 1.500000E+12 - 0.5 - -110.000000 - - - H:1 CH3O:1 - CH3:1 OH:1 - - - - - H + CH3O [=] CH2(S) + H2O - - - 2.620000E+14 - -0.23000000000000001 - 1070.000000 - - - H:1 CH3O:1 - CH2(S):1 H2O:1 - - - - - H + CH3OH [=] CH2OH + H2 - - - 1.700000E+07 - 2.1000000000000001 - 4870.000000 - - - CH3OH:1 H:1 - H2:1 CH2OH:1 - - - - - H + CH3OH [=] CH3O + H2 - - - 4.200000E+06 - 2.1000000000000001 - 4870.000000 - - - CH3OH:1 H:1 - H2:1 CH3O:1 - - - - - H + C2H (+ M) [=] C2H2 (+ M) - - - 1.000000E+17 - -1 - 0.000000 - - - 3.750000E+33 - -4.7999999999999998 - 1900.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.6464 132 1315 5566 - - H:1 C2H:1 - C2H2:1 - - - - - H + C2H2 (+ M) [=] C2H3 (+ M) - - - 5.600000E+12 - 0 - 2400.000000 - - - 3.800000E+40 - -7.2699999999999996 - 7220.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.7507 98.5 1302 4167 - - H:1 C2H2:1 - C2H3:1 - - - - - H + C2H3 (+ M) [=] C2H4 (+ M) - - - 6.080000E+12 - 0.27000000000000002 - 280.000000 - - - 1.400000E+30 - -3.8599999999999999 - 3320.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.782 207.5 2663 6095 - - H:1 C2H3:1 - C2H4:1 - - - - - H + C2H3 [=] H2 + C2H2 - - - 3.000000E+13 - 0 - 0.000000 - - - H:1 C2H3:1 - H2:1 C2H2:1 - - - - - H + C2H4 (+ M) [=] C2H5 (+ M) - - - 5.400000E+11 - 0.45400000000000001 - 1820.000000 - - - 6.000000E+41 - -7.6200000000000001 - 6970.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.9753 210 984 4374 - - H:1 C2H4:1 - C2H5:1 - - - - - H + C2H4 [=] C2H3 + H2 - - - 1.325000E+06 - 2.5299999999999998 - 12240.000000 - - - H:1 C2H4:1 - H2:1 C2H3:1 - - - - - H + C2H5 (+ M) [=] C2H6 (+ M) - - - 5.210000E+17 - -0.98999999999999999 - 1580.000000 - - - 1.990000E+41 - -7.0800000000000001 - 6685.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.8422 125 2219 6882 - - H:1 C2H5:1 - C2H6:1 - - - - - H + C2H5 [=] H2 + C2H4 - - - 2.000000E+12 - 0 - 0.000000 - - - H:1 C2H5:1 - H2:1 C2H4:1 - - - - - H + C2H6 [=] C2H5 + H2 - - - 1.150000E+08 - 1.8999999999999999 - 7530.000000 - - - H:1 C2H6:1 - H2:1 C2H5:1 - - - - - H + HCCO [=] CH2(S) + CO - - - 1.000000E+14 - 0 - 0.000000 - - - H:1 HCCO:1 - CH2(S):1 CO:1 - - - - - H + CH2CO [=] HCCO + H2 - - - 5.000000E+13 - 0 - 8000.000000 - - - H:1 CH2CO:1 - H2:1 HCCO:1 - - - - - H + CH2CO [=] CH3 + CO - - - 1.130000E+13 - 0 - 3428.000000 - - - H:1 CH2CO:1 - CH3:1 CO:1 - - - - - H + HCCOH [=] H + CH2CO - - - 1.000000E+13 - 0 - 0.000000 - - - H:1 HCCOH:1 - H:1 CH2CO:1 - - - - - H2 + CO (+ M) [=] CH2O (+ M) - - - 4.300000E+07 - 1.5 - 79600.000000 - - - 5.070000E+27 - -3.4199999999999999 - 84350.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.932 197 1540 10300 - - H2:1 CO:1 - CH2O:1 - - - - - OH + H2 [=] H + H2O - - - 2.160000E+08 - 1.51 - 3430.000000 - - - H2:1 OH:1 - H:1 H2O:1 - - - - - 2 OH (+ M) [=] H2O2 (+ M) - - - 7.400000E+13 - -0.37 - 0.000000 - - - 2.300000E+18 - -0.90000000000000002 - -1700.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.7346 94 1756 5182 - - OH:2 - H2O2:1 - - - - - 2 OH [=] O + H2O - - - 3.570000E+04 - 2.3999999999999999 - -2110.000000 - - - OH:2 - H2O:1 O:1 - - - - - OH + HO2 [=] O2 + H2O - - - 1.450000E+13 - 0 - -500.000000 - - - HO2:1 OH:1 - H2O:1 O2:1 - - - - - OH + H2O2 [=] HO2 + H2O - - - 2.000000E+12 - 0 - 427.000000 - - - H2O2:1 OH:1 - H2O:1 HO2:1 - - - - - OH + H2O2 [=] HO2 + H2O - - - 1.700000E+18 - 0 - 29410.000000 - - - H2O2:1 OH:1 - H2O:1 HO2:1 - - - - - OH + C [=] H + CO - - - 5.000000E+13 - 0 - 0.000000 - - - C:1 OH:1 - H:1 CO:1 - - - - - OH + CH [=] H + HCO - - - 3.000000E+13 - 0 - 0.000000 - - - CH:1 OH:1 - H:1 HCO:1 - - - - - OH + CH2 [=] H + CH2O - - - 2.000000E+13 - 0 - 0.000000 - - - CH2:1 OH:1 - CH2O:1 H:1 - - - - - OH + CH2 [=] CH + H2O - - - 1.130000E+07 - 2 - 3000.000000 - - - CH2:1 OH:1 - H2O:1 CH:1 - - - - - OH + CH2(S) [=] H + CH2O - - - 3.000000E+13 - 0 - 0.000000 - - - CH2(S):1 OH:1 - CH2O:1 H:1 - - - - - OH + CH3 (+ M) [=] CH3OH (+ M) - - - 2.790000E+18 - -1.4299999999999999 - 1330.000000 - - - 4.000000E+36 - -5.9199999999999999 - 3140.000000 - - C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.412 195 5900 6394 - - CH3:1 OH:1 - CH3OH:1 - - - - - OH + CH3 [=] CH2 + H2O - - - 5.600000E+07 - 1.6000000000000001 - 5420.000000 - - - CH3:1 OH:1 - CH2:1 H2O:1 - - - - - OH + CH3 [=] CH2(S) + H2O - - - 6.440000E+17 - -1.3400000000000001 - 1417.000000 - - - CH3:1 OH:1 - CH2(S):1 H2O:1 - - - - - OH + CH4 [=] CH3 + H2O - - - 1.000000E+08 - 1.6000000000000001 - 3120.000000 - - - CH4:1 OH:1 - H2O:1 CH3:1 - - - - - OH + CO [=] H + CO2 - - - 4.760000E+07 - 1.228 - 70.000000 - - - CO:1 OH:1 - H:1 CO2:1 - - - - - OH + HCO [=] H2O + CO - - - 5.000000E+13 - 0 - 0.000000 - - - HCO:1 OH:1 - H2O:1 CO:1 - - - - - OH + CH2O [=] HCO + H2O - - - 3.430000E+09 - 1.1799999999999999 - -447.000000 - - - CH2O:1 OH:1 - H2O:1 HCO:1 - - - - - OH + CH2OH [=] H2O + CH2O - - - 5.000000E+12 - 0 - 0.000000 - - - CH2OH:1 OH:1 - CH2O:1 H2O:1 - - - - - OH + CH3O [=] H2O + CH2O - - - 5.000000E+12 - 0 - 0.000000 - - - CH3O:1 OH:1 - CH2O:1 H2O:1 - - - - - OH + CH3OH [=] CH2OH + H2O - - - 1.440000E+06 - 2 - -840.000000 - - - CH3OH:1 OH:1 - CH2OH:1 H2O:1 - - - - - OH + CH3OH [=] CH3O + H2O - - - 6.300000E+06 - 2 - 1500.000000 - - - CH3OH:1 OH:1 - H2O:1 CH3O:1 - - - - - OH + C2H [=] H + HCCO - - - 2.000000E+13 - 0 - 0.000000 - - - C2H:1 OH:1 - H:1 HCCO:1 - - - - - OH + C2H2 [=] H + CH2CO - - - 2.180000E-04 - 4.5 - -1000.000000 - - - C2H2:1 OH:1 - H:1 CH2CO:1 - - - - - OH + C2H2 [=] H + HCCOH - - - 5.040000E+05 - 2.2999999999999998 - 13500.000000 - - - C2H2:1 OH:1 - H:1 HCCOH:1 - - - - - OH + C2H2 [=] C2H + H2O - - - 3.370000E+07 - 2 - 14000.000000 - - - C2H2:1 OH:1 - C2H:1 H2O:1 - - - - - OH + C2H2 [=] CH3 + CO - - - 4.830000E-04 - 4 - -2000.000000 - - - C2H2:1 OH:1 - CH3:1 CO:1 - - - - - OH + C2H3 [=] H2O + C2H2 - - - 5.000000E+12 - 0 - 0.000000 - - - C2H3:1 OH:1 - H2O:1 C2H2:1 - - - - - OH + C2H4 [=] C2H3 + H2O - - - 3.600000E+06 - 2 - 2500.000000 - - - C2H4:1 OH:1 - H2O:1 C2H3:1 - - - - - OH + C2H6 [=] C2H5 + H2O - - - 3.540000E+06 - 2.1200000000000001 - 870.000000 - - - C2H6:1 OH:1 - C2H5:1 H2O:1 - - - - - OH + CH2CO [=] HCCO + H2O - - - 7.500000E+12 - 0 - 2000.000000 - - - CH2CO:1 OH:1 - H2O:1 HCCO:1 - - - - - 2 HO2 [=] O2 + H2O2 - - - 1.300000E+11 - 0 - -1630.000000 - - - HO2:2 - O2:1 H2O2:1 - - - - - 2 HO2 [=] O2 + H2O2 - - - 4.200000E+14 - 0 - 12000.000000 - - - HO2:2 - O2:1 H2O2:1 - - - - - HO2 + CH2 [=] OH + CH2O - - - 2.000000E+13 - 0 - 0.000000 - - - CH2:1 HO2:1 - CH2O:1 OH:1 - - - - - HO2 + CH3 [=] O2 + CH4 - - - 1.000000E+12 - 0 - 0.000000 - - - CH3:1 HO2:1 - CH4:1 O2:1 - - - - - HO2 + CH3 [=] OH + CH3O - - - 3.780000E+13 - 0 - 0.000000 - - - CH3:1 HO2:1 - CH3O:1 OH:1 - - - - - HO2 + CO [=] OH + CO2 - - - 1.500000E+14 - 0 - 23600.000000 - - - CO:1 HO2:1 - CO2:1 OH:1 - - - - - HO2 + CH2O [=] HCO + H2O2 - - - 5.600000E+06 - 2 - 12000.000000 - - - CH2O:1 HO2:1 - HCO:1 H2O2:1 - - - - - C + O2 [=] O + CO - - - 5.800000E+13 - 0 - 576.000000 - - - C:1 O2:1 - CO:1 O:1 - - - - - C + CH2 [=] H + C2H - - - 5.000000E+13 - 0 - 0.000000 - - - C:1 CH2:1 - H:1 C2H:1 - - - - - C + CH3 [=] H + C2H2 - - - 5.000000E+13 - 0 - 0.000000 - - - C:1 CH3:1 - H:1 C2H2:1 - - - - - CH + O2 [=] O + HCO - - - 6.710000E+13 - 0 - 0.000000 - - - CH:1 O2:1 - HCO:1 O:1 - - - - - CH + H2 [=] H + CH2 - - - 1.080000E+14 - 0 - 3110.000000 - - - H2:1 CH:1 - H:1 CH2:1 - - - - - CH + H2O [=] H + CH2O - - - 5.710000E+12 - 0 - -755.000000 - - - H2O:1 CH:1 - CH2O:1 H:1 - - - - - CH + CH2 [=] H + C2H2 - - - 4.000000E+13 - 0 - 0.000000 - - - CH2:1 CH:1 - H:1 C2H2:1 - - - - - CH + CH3 [=] H + C2H3 - - - 3.000000E+13 - 0 - 0.000000 - - - CH3:1 CH:1 - H:1 C2H3:1 - - - - - CH + CH4 [=] H + C2H4 - - - 6.000000E+13 - 0 - 0.000000 - - - CH:1 CH4:1 - H:1 C2H4:1 - - - - - CH + CO (+ M) [=] HCCO (+ M) - - - 5.000000E+13 - 0 - 0.000000 - - - 2.690000E+28 - -3.7400000000000002 - 1936.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.5757 237 1652 5069 - - CH:1 CO:1 - HCCO:1 - - - - - CH + CO2 [=] HCO + CO - - - 1.900000E+14 - 0 - 15792.000000 - - - CH:1 CO2:1 - CO:1 HCO:1 - - - - - CH + CH2O [=] H + CH2CO - - - 9.460000E+13 - 0 - -515.000000 - - - CH2O:1 CH:1 - H:1 CH2CO:1 - - - - - CH + HCCO [=] CO + C2H2 - - - 5.000000E+13 - 0 - 0.000000 - - - CH:1 HCCO:1 - CO:1 C2H2:1 - - - - - CH2 + O2 =] OH + H + CO - - - 5.000000E+12 - 0 - 1500.000000 - - - CH2:1 O2:1 - H:1 CO:1 OH:1 - - - - - CH2 + H2 [=] H + CH3 - - - 5.000000E+05 - 2 - 7230.000000 - - - H2:1 CH2:1 - H:1 CH3:1 - - - - - 2 CH2 [=] H2 + C2H2 - - - 1.600000E+15 - 0 - 11944.000000 - - - CH2:2 - H2:1 C2H2:1 - - - - - CH2 + CH3 [=] H + C2H4 - - - 4.000000E+13 - 0 - 0.000000 - - - CH2:1 CH3:1 - H:1 C2H4:1 - - - - - CH2 + CH4 [=] 2 CH3 - - - 2.460000E+06 - 2 - 8270.000000 - - - CH2:1 CH4:1 - CH3:2 - - - - - CH2 + CO (+ M) [=] CH2CO (+ M) - - - 8.100000E+11 - 0.5 - 4510.000000 - - - 2.690000E+33 - -5.1100000000000003 - 7095.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.5907 275 1226 5185 - - CH2:1 CO:1 - CH2CO:1 - - - - - CH2 + HCCO [=] C2H3 + CO - - - 3.000000E+13 - 0 - 0.000000 - - - CH2:1 HCCO:1 - CO:1 C2H3:1 - - - - - CH2(S) + N2 [=] CH2 + N2 - - - 1.500000E+13 - 0 - 600.000000 - - - CH2(S):1 N2:1 - CH2:1 N2:1 - - - - - CH2(S) + AR [=] CH2 + AR - - - 9.000000E+12 - 0 - 600.000000 - - - CH2(S):1 AR:1 - CH2:1 AR:1 - - - - - CH2(S) + O2 [=] H + OH + CO - - - 2.800000E+13 - 0 - 0.000000 - - - CH2(S):1 O2:1 - H:1 CO:1 OH:1 - - - - - CH2(S) + O2 [=] CO + H2O - - - 1.200000E+13 - 0 - 0.000000 - - - CH2(S):1 O2:1 - H2O:1 CO:1 - - - - - CH2(S) + H2 [=] CH3 + H - - - 7.000000E+13 - 0 - 0.000000 - - - H2:1 CH2(S):1 - H:1 CH3:1 - - - - - CH2(S) + H2O (+ M) [=] CH3OH (+ M) - - - 4.820000E+17 - -1.1599999999999999 - 1145.000000 - - - 1.880000E+38 - -6.3600000000000003 - 5040.000000 - - C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.6027 208 3922 10180 - - CH2(S):1 H2O:1 - CH3OH:1 - - - - - CH2(S) + H2O [=] CH2 + H2O - - - 3.000000E+13 - 0 - 0.000000 - - - CH2(S):1 H2O:1 - CH2:1 H2O:1 - - - - - CH2(S) + CH3 [=] H + C2H4 - - - 1.200000E+13 - 0 - -570.000000 - - - CH2(S):1 CH3:1 - H:1 C2H4:1 - - - - - CH2(S) + CH4 [=] 2 CH3 - - - 1.600000E+13 - 0 - -570.000000 - - - CH2(S):1 CH4:1 - CH3:2 - - - - - CH2(S) + CO [=] CH2 + CO - - - 9.000000E+12 - 0 - 0.000000 - - - CH2(S):1 CO:1 - CH2:1 CO:1 - - - - - CH2(S) + CO2 [=] CH2 + CO2 - - - 7.000000E+12 - 0 - 0.000000 - - - CH2(S):1 CO2:1 - CH2:1 CO2:1 - - - - - CH2(S) + CO2 [=] CO + CH2O - - - 1.400000E+13 - 0 - 0.000000 - - - CH2(S):1 CO2:1 - CH2O:1 CO:1 - - - - - CH2(S) + C2H6 [=] CH3 + C2H5 - - - 4.000000E+13 - 0 - -550.000000 - - - CH2(S):1 C2H6:1 - C2H5:1 CH3:1 - - - - - CH3 + O2 [=] O + CH3O - - - 3.560000E+13 - 0 - 30480.000000 - - - CH3:1 O2:1 - CH3O:1 O:1 - - - - - CH3 + O2 [=] OH + CH2O - - - 2.310000E+12 - 0 - 20315.000000 - - - CH3:1 O2:1 - CH2O:1 OH:1 - - - - - CH3 + H2O2 [=] HO2 + CH4 - - - 2.450000E+04 - 2.4700000000000002 - 5180.000000 - - - CH3:1 H2O2:1 - CH4:1 HO2:1 - - - - - 2 CH3 (+ M) [=] C2H6 (+ M) - - - 6.770000E+16 - -1.1799999999999999 - 654.000000 - - - 3.400000E+41 - -7.0300000000000002 - 2762.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.619 73.2 1180 9999 - - CH3:2 - C2H6:1 - - - - - 2 CH3 [=] H + C2H5 - - - 6.840000E+12 - 0.10000000000000001 - 10600.000000 - - - CH3:2 - H:1 C2H5:1 - - - - - CH3 + HCO [=] CH4 + CO - - - 2.648000E+13 - 0 - 0.000000 - - - CH3:1 HCO:1 - CO:1 CH4:1 - - - - - CH3 + CH2O [=] HCO + CH4 - - - 3.320000E+03 - 2.8100000000000001 - 5860.000000 - - - CH2O:1 CH3:1 - CH4:1 HCO:1 - - - - - CH3 + CH3OH [=] CH2OH + CH4 - - - 3.000000E+07 - 1.5 - 9940.000000 - - - CH3OH:1 CH3:1 - CH2OH:1 CH4:1 - - - - - CH3 + CH3OH [=] CH3O + CH4 - - - 1.000000E+07 - 1.5 - 9940.000000 - - - CH3OH:1 CH3:1 - CH3O:1 CH4:1 - - - - - CH3 + C2H4 [=] C2H3 + CH4 - - - 2.270000E+05 - 2 - 9200.000000 - - - CH3:1 C2H4:1 - CH4:1 C2H3:1 - - - - - CH3 + C2H6 [=] C2H5 + CH4 - - - 6.140000E+06 - 1.74 - 10450.000000 - - - C2H6:1 CH3:1 - C2H5:1 CH4:1 - - - - - HCO + H2O [=] H + CO + H2O - - - 1.500000E+18 - -1 - 17000.000000 - - - H2O:1 HCO:1 - H:1 H2O:1 CO:1 - - - - - HCO + M [=] H + CO + M - - - 1.870000E+17 - -1 - 17000.000000 - - C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0 - - HCO:1 - H:1 CO:1 - - - - - HCO + O2 [=] HO2 + CO - - - 1.345000E+13 - 0 - 400.000000 - - - HCO:1 O2:1 - CO:1 HO2:1 - - - - - CH2OH + O2 [=] HO2 + CH2O - - - 1.800000E+13 - 0 - 900.000000 - - - CH2OH:1 O2:1 - CH2O:1 HO2:1 - - - - - CH3O + O2 [=] HO2 + CH2O - - - 4.280000E-13 - 7.5999999999999996 - -3530.000000 - - - CH3O:1 O2:1 - CH2O:1 HO2:1 - - - - - C2H + O2 [=] HCO + CO - - - 1.000000E+13 - 0 - -755.000000 - - - C2H:1 O2:1 - CO:1 HCO:1 - - - - - C2H + H2 [=] H + C2H2 - - - 5.680000E+10 - 0.90000000000000002 - 1993.000000 - - - H2:1 C2H:1 - H:1 C2H2:1 - - - - - C2H3 + O2 [=] HCO + CH2O - - - 4.580000E+16 - -1.3899999999999999 - 1015.000000 - - - C2H3:1 O2:1 - CH2O:1 HCO:1 - - - - - C2H4 (+ M) [=] H2 + C2H2 (+ M) - - - 8.000000E+12 - 0.44 - 86770.000000 - - - 1.580000E+51 - -9.3000000000000007 - 97800.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.7345 180 1035 5417 - - C2H4:1 - H2:1 C2H2:1 - - - - - C2H5 + O2 [=] HO2 + C2H4 - - - 8.400000E+11 - 0 - 3875.000000 - - - C2H5:1 O2:1 - C2H4:1 HO2:1 - - - - - HCCO + O2 [=] OH + 2 CO - - - 3.200000E+12 - 0 - 854.000000 - - - HCCO:1 O2:1 - CO:2 OH:1 - - - - - 2 HCCO [=] 2 CO + C2H2 - - - 1.000000E+13 - 0 - 0.000000 - - - HCCO:2 - CO:2 C2H2:1 - - - - - N + NO [=] N2 + O - - - 2.700000E+13 - 0 - 355.000000 - - - NO:1 N:1 - N2:1 O:1 - - - - - N + O2 [=] NO + O - - - 9.000000E+09 - 1 - 6500.000000 - - - O2:1 N:1 - O:1 NO:1 - - - - - N + OH [=] NO + H - - - 3.360000E+13 - 0 - 385.000000 - - - OH:1 N:1 - H:1 NO:1 - - - - - N2O + O [=] N2 + O2 - - - 1.400000E+12 - 0 - 10810.000000 - - - N2O:1 O:1 - N2:1 O2:1 - - - - - N2O + O [=] 2 NO - - - 2.900000E+13 - 0 - 23150.000000 - - - N2O:1 O:1 - NO:2 - - - - - N2O + H [=] N2 + OH - - - 3.870000E+14 - 0 - 18880.000000 - - - H:1 N2O:1 - N2:1 OH:1 - - - - - N2O + OH [=] N2 + HO2 - - - 2.000000E+12 - 0 - 21060.000000 - - - N2O:1 OH:1 - N2:1 HO2:1 - - - - - N2O (+ M) [=] N2 + O (+ M) - - - 7.910000E+10 - 0 - 56020.000000 - - - 6.370000E+14 - 0 - 56640.000000 - - AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - - - N2O:1 - N2:1 O:1 - - - - - HO2 + NO [=] NO2 + OH - - - 2.110000E+12 - 0 - -480.000000 - - - HO2:1 NO:1 - NO2:1 OH:1 - - - - - NO + O + M [=] NO2 + M - - - 1.060000E+20 - -1.4099999999999999 - 0.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - - O:1 NO:1 - NO2:1 - - - - - NO2 + O [=] NO + O2 - - - 3.900000E+12 - 0 - -240.000000 - - - O:1 NO2:1 - O2:1 NO:1 - - - - - NO2 + H [=] NO + OH - - - 1.320000E+14 - 0 - 360.000000 - - - H:1 NO2:1 - OH:1 NO:1 - - - - - NH + O [=] NO + H - - - 4.000000E+13 - 0 - 0.000000 - - - NH:1 O:1 - H:1 NO:1 - - - - - NH + H [=] N + H2 - - - 3.200000E+13 - 0 - 330.000000 - - - NH:1 H:1 - H2:1 N:1 - - - - - NH + OH [=] HNO + H - - - 2.000000E+13 - 0 - 0.000000 - - - NH:1 OH:1 - H:1 HNO:1 - - - - - NH + OH [=] N + H2O - - - 2.000000E+09 - 1.2 - 0.000000 - - - NH:1 OH:1 - H2O:1 N:1 - - - - - NH + O2 [=] HNO + O - - - 4.610000E+05 - 2 - 6500.000000 - - - NH:1 O2:1 - O:1 HNO:1 - - - - - NH + O2 [=] NO + OH - - - 1.280000E+06 - 1.5 - 100.000000 - - - NH:1 O2:1 - OH:1 NO:1 - - - - - NH + N [=] N2 + H - - - 1.500000E+13 - 0 - 0.000000 - - - NH:1 N:1 - H:1 N2:1 - - - - - NH + H2O [=] HNO + H2 - - - 2.000000E+13 - 0 - 13850.000000 - - - NH:1 H2O:1 - H2:1 HNO:1 - - - - - NH + NO [=] N2 + OH - - - 2.160000E+13 - -0.23000000000000001 - 0.000000 - - - NH:1 NO:1 - N2:1 OH:1 - - - - - NH + NO [=] N2O + H - - - 3.650000E+14 - -0.45000000000000001 - 0.000000 - - - NH:1 NO:1 - H:1 N2O:1 - - - - - NH2 + O [=] OH + NH - - - 3.000000E+12 - 0 - 0.000000 - - - O:1 NH2:1 - NH:1 OH:1 - - - - - NH2 + O [=] H + HNO - - - 3.900000E+13 - 0 - 0.000000 - - - O:1 NH2:1 - H:1 HNO:1 - - - - - NH2 + H [=] NH + H2 - - - 4.000000E+13 - 0 - 3650.000000 - - - H:1 NH2:1 - NH:1 H2:1 - - - - - NH2 + OH [=] NH + H2O - - - 9.000000E+07 - 1.5 - -460.000000 - - - OH:1 NH2:1 - NH:1 H2O:1 - - - - - NNH [=] N2 + H - - - 3.300000E+08 - 0 - 0.000000 - - - NNH:1 - H:1 N2:1 - - - - - NNH + M [=] N2 + H + M - - - 1.300000E+14 - -0.11 - 4980.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - - NNH:1 - H:1 N2:1 - - - - - NNH + O2 [=] HO2 + N2 - - - 5.000000E+12 - 0 - 0.000000 - - - O2:1 NNH:1 - N2:1 HO2:1 - - - - - NNH + O [=] OH + N2 - - - 2.500000E+13 - 0 - 0.000000 - - - O:1 NNH:1 - N2:1 OH:1 - - - - - NNH + O [=] NH + NO - - - 7.000000E+13 - 0 - 0.000000 - - - O:1 NNH:1 - NH:1 NO:1 - - - - - NNH + H [=] H2 + N2 - - - 5.000000E+13 - 0 - 0.000000 - - - H:1 NNH:1 - H2:1 N2:1 - - - - - NNH + OH [=] H2O + N2 - - - 2.000000E+13 - 0 - 0.000000 - - - OH:1 NNH:1 - H2O:1 N2:1 - - - - - NNH + CH3 [=] CH4 + N2 - - - 2.500000E+13 - 0 - 0.000000 - - - CH3:1 NNH:1 - N2:1 CH4:1 - - - - - H + NO + M [=] HNO + M - - - 4.480000E+19 - -1.3200000000000001 - 740.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - - H:1 NO:1 - HNO:1 - - - - - HNO + O [=] NO + OH - - - 2.500000E+13 - 0 - 0.000000 - - - O:1 HNO:1 - OH:1 NO:1 - - - - - HNO + H [=] H2 + NO - - - 9.000000E+11 - 0.71999999999999997 - 660.000000 - - - H:1 HNO:1 - H2:1 NO:1 - - - - - HNO + OH [=] NO + H2O - - - 1.300000E+07 - 1.8999999999999999 - -950.000000 - - - HNO:1 OH:1 - H2O:1 NO:1 - - - - - HNO + O2 [=] HO2 + NO - - - 1.000000E+13 - 0 - 13000.000000 - - - O2:1 HNO:1 - HO2:1 NO:1 - - - - - CN + O [=] CO + N - - - 7.700000E+13 - 0 - 0.000000 - - - CN:1 O:1 - CO:1 N:1 - - - - - CN + OH [=] NCO + H - - - 4.000000E+13 - 0 - 0.000000 - - - CN:1 OH:1 - H:1 NCO:1 - - - - - CN + H2O [=] HCN + OH - - - 8.000000E+12 - 0 - 7460.000000 - - - H2O:1 CN:1 - HCN:1 OH:1 - - - - - CN + O2 [=] NCO + O - - - 6.140000E+12 - 0 - -440.000000 - - - CN:1 O2:1 - O:1 NCO:1 - - - - - CN + H2 [=] HCN + H - - - 2.950000E+05 - 2.4500000000000002 - 2240.000000 - - - H2:1 CN:1 - H:1 HCN:1 - - - - - NCO + O [=] NO + CO - - - 2.350000E+13 - 0 - 0.000000 - - - O:1 NCO:1 - CO:1 NO:1 - - - - - NCO + H [=] NH + CO - - - 5.400000E+13 - 0 - 0.000000 - - - H:1 NCO:1 - NH:1 CO:1 - - - - - NCO + OH [=] NO + H + CO - - - 2.500000E+12 - 0 - 0.000000 - - - OH:1 NCO:1 - H:1 CO:1 NO:1 - - - - - NCO + N [=] N2 + CO - - - 2.000000E+13 - 0 - 0.000000 - - - N:1 NCO:1 - N2:1 CO:1 - - - - - NCO + O2 [=] NO + CO2 - - - 2.000000E+12 - 0 - 20000.000000 - - - O2:1 NCO:1 - CO2:1 NO:1 - - - - - NCO + M [=] N + CO + M - - - 3.100000E+14 - 0 - 54050.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - - NCO:1 - CO:1 N:1 - - - - - NCO + NO [=] N2O + CO - - - 1.900000E+17 - -1.52 - 740.000000 - - - NO:1 NCO:1 - CO:1 N2O:1 - - - - - NCO + NO [=] N2 + CO2 - - - 3.800000E+18 - -2 - 800.000000 - - - NO:1 NCO:1 - N2:1 CO2:1 - - - - - HCN + M [=] H + CN + M - - - 1.040000E+29 - -3.2999999999999998 - 126600.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - - HCN:1 - H:1 CN:1 - - - - - HCN + O [=] NCO + H - - - 2.030000E+04 - 2.6400000000000001 - 4980.000000 - - - HCN:1 O:1 - H:1 NCO:1 - - - - - HCN + O [=] NH + CO - - - 5.070000E+03 - 2.6400000000000001 - 4980.000000 - - - HCN:1 O:1 - NH:1 CO:1 - - - - - HCN + O [=] CN + OH - - - 3.910000E+09 - 1.5800000000000001 - 26600.000000 - - - HCN:1 O:1 - CN:1 OH:1 - - - - - HCN + OH [=] HOCN + H - - - 1.100000E+06 - 2.0299999999999998 - 13370.000000 - - - HCN:1 OH:1 - HOCN:1 H:1 - - - - - HCN + OH [=] HNCO + H - - - 4.400000E+03 - 2.2599999999999998 - 6400.000000 - - - HCN:1 OH:1 - HNCO:1 H:1 - - - - - HCN + OH [=] NH2 + CO - - - 1.600000E+02 - 2.5600000000000001 - 9000.000000 - - - HCN:1 OH:1 - CO:1 NH2:1 - - - - - H + HCN (+ M) [=] H2CN (+ M) - - - 3.300000E+13 - 0 - 0.000000 - - - 1.400000E+26 - -3.3999999999999999 - 1900.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - - - H:1 HCN:1 - H2CN:1 - - - - - H2CN + N [=] N2 + CH2 - - - 6.000000E+13 - 0 - 400.000000 - - - H2CN:1 N:1 - N2:1 CH2:1 - - - - - C + N2 [=] CN + N - - - 6.300000E+13 - 0 - 46020.000000 - - - C:1 N2:1 - CN:1 N:1 - - - - - CH + N2 [=] HCN + N - - - 3.120000E+09 - 0.88 - 20130.000000 - - - N2:1 CH:1 - HCN:1 N:1 - - - - - CH + N2 (+ M) [=] HCNN (+ M) - - - 3.100000E+12 - 0.14999999999999999 - 0.000000 - - - 1.300000E+25 - -3.1600000000000001 - 740.000000 - - AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.667 235 2117 4536 - - N2:1 CH:1 - HCNN:1 - - - - - CH2 + N2 [=] HCN + NH - - - 1.000000E+13 - 0 - 74000.000000 - - - CH2:1 N2:1 - NH:1 HCN:1 - - - - - CH2(S) + N2 [=] NH + HCN - - - 1.000000E+11 - 0 - 65000.000000 - - - CH2(S):1 N2:1 - NH:1 HCN:1 - - - - - C + NO [=] CN + O - - - 1.900000E+13 - 0 - 0.000000 - - - C:1 NO:1 - CN:1 O:1 - - - - - C + NO [=] CO + N - - - 2.900000E+13 - 0 - 0.000000 - - - C:1 NO:1 - CO:1 N:1 - - - - - CH + NO [=] HCN + O - - - 4.100000E+13 - 0 - 0.000000 - - - CH:1 NO:1 - HCN:1 O:1 - - - - - CH + NO [=] H + NCO - - - 1.620000E+13 - 0 - 0.000000 - - - CH:1 NO:1 - H:1 NCO:1 - - - - - CH + NO [=] N + HCO - - - 2.460000E+13 - 0 - 0.000000 - - - CH:1 NO:1 - HCO:1 N:1 - - - - - CH2 + NO [=] H + HNCO - - - 3.100000E+17 - -1.3799999999999999 - 1270.000000 - - - CH2:1 NO:1 - HNCO:1 H:1 - - - - - CH2 + NO [=] OH + HCN - - - 2.900000E+14 - -0.68999999999999995 - 760.000000 - - - CH2:1 NO:1 - HCN:1 OH:1 - - - - - CH2 + NO [=] H + HCNO - - - 3.800000E+13 - -0.35999999999999999 - 580.000000 - - - CH2:1 NO:1 - H:1 HCNO:1 - - - - - CH2(S) + NO [=] H + HNCO - - - 3.100000E+17 - -1.3799999999999999 - 1270.000000 - - - CH2(S):1 NO:1 - HNCO:1 H:1 - - - - - CH2(S) + NO [=] OH + HCN - - - 2.900000E+14 - -0.68999999999999995 - 760.000000 - - - CH2(S):1 NO:1 - HCN:1 OH:1 - - - - - CH2(S) + NO [=] H + HCNO - - - 3.800000E+13 - -0.35999999999999999 - 580.000000 - - - CH2(S):1 NO:1 - H:1 HCNO:1 - - - - - CH3 + NO [=] HCN + H2O - - - 9.600000E+13 - 0 - 28800.000000 - - - CH3:1 NO:1 - H2O:1 HCN:1 - - - - - CH3 + NO [=] H2CN + OH - - - 1.000000E+12 - 0 - 21750.000000 - - - CH3:1 NO:1 - H2CN:1 OH:1 - - - - - HCNN + O [=] CO + H + N2 - - - 2.200000E+13 - 0 - 0.000000 - - - O:1 HCNN:1 - H:1 N2:1 CO:1 - - - - - HCNN + O [=] HCN + NO - - - 2.000000E+12 - 0 - 0.000000 - - - O:1 HCNN:1 - HCN:1 NO:1 - - - - - HCNN + O2 [=] O + HCO + N2 - - - 1.200000E+13 - 0 - 0.000000 - - - O2:1 HCNN:1 - N2:1 HCO:1 O:1 - - - - - HCNN + OH [=] H + HCO + N2 - - - 1.200000E+13 - 0 - 0.000000 - - - OH:1 HCNN:1 - H:1 N2:1 HCO:1 - - - - - HCNN + H [=] CH2 + N2 - - - 1.000000E+14 - 0 - 0.000000 - - - H:1 HCNN:1 - CH2:1 N2:1 - - - - - HNCO + O [=] NH + CO2 - - - 9.800000E+07 - 1.4099999999999999 - 8500.000000 - - - HNCO:1 O:1 - NH:1 CO2:1 - - - - - HNCO + O [=] HNO + CO - - - 1.500000E+08 - 1.5700000000000001 - 44000.000000 - - - HNCO:1 O:1 - CO:1 HNO:1 - - - - - HNCO + O [=] NCO + OH - - - 2.200000E+06 - 2.1099999999999999 - 11400.000000 - - - HNCO:1 O:1 - OH:1 NCO:1 - - - - - HNCO + H [=] NH2 + CO - - - 2.250000E+07 - 1.7 - 3800.000000 - - - HNCO:1 H:1 - CO:1 NH2:1 - - - - - HNCO + H [=] H2 + NCO - - - 1.050000E+05 - 2.5 - 13300.000000 - - - HNCO:1 H:1 - H2:1 NCO:1 - - - - - HNCO + OH [=] NCO + H2O - - - 3.300000E+07 - 1.5 - 3600.000000 - - - HNCO:1 OH:1 - H2O:1 NCO:1 - - - - - HNCO + OH [=] NH2 + CO2 - - - 3.300000E+06 - 1.5 - 3600.000000 - - - HNCO:1 OH:1 - CO2:1 NH2:1 - - - - - HNCO + M [=] NH + CO + M - - - 1.180000E+16 - 0 - 84720.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - - HNCO:1 - NH:1 CO:1 - - - - - HCNO + H [=] H + HNCO - - - 2.100000E+15 - -0.68999999999999995 - 2850.000000 - - - H:1 HCNO:1 - HNCO:1 H:1 - - - - - HCNO + H [=] OH + HCN - - - 2.700000E+11 - 0.17999999999999999 - 2120.000000 - - - H:1 HCNO:1 - HCN:1 OH:1 - - - - - HCNO + H [=] NH2 + CO - - - 1.700000E+14 - -0.75 - 2890.000000 - - - H:1 HCNO:1 - CO:1 NH2:1 - - - - - HOCN + H [=] H + HNCO - - - 2.000000E+07 - 2 - 2000.000000 - - - HOCN:1 H:1 - HNCO:1 H:1 - - - - - HCCO + NO [=] HCNO + CO - - - 9.000000E+12 - 0 - 0.000000 - - - HCCO:1 NO:1 - CO:1 HCNO:1 - - - - - CH3 + N [=] H2CN + H - - - 6.100000E+14 - -0.31 - 290.000000 - - - CH3:1 N:1 - H:1 H2CN:1 - - - - - CH3 + N [=] HCN + H2 - - - 3.700000E+12 - 0.14999999999999999 - -90.000000 - - - CH3:1 N:1 - H2:1 HCN:1 - - - - - NH3 + H [=] NH2 + H2 - - - 5.400000E+05 - 2.3999999999999999 - 9915.000000 - - - H:1 NH3:1 - H2:1 NH2:1 - - - - - NH3 + OH [=] NH2 + H2O - - - 5.000000E+07 - 1.6000000000000001 - 955.000000 - - - NH3:1 OH:1 - H2O:1 NH2:1 - - - - - NH3 + O [=] NH2 + OH - - - 9.400000E+06 - 1.9399999999999999 - 6460.000000 - - - O:1 NH3:1 - OH:1 NH2:1 - - - - - NH + CO2 [=] HNO + CO - - - 1.000000E+13 - 0 - 14350.000000 - - - NH:1 CO2:1 - CO:1 HNO:1 - - - - - CN + NO2 [=] NCO + NO - - - 6.160000E+15 - -0.752 - 345.000000 - - - CN:1 NO2:1 - NO:1 NCO:1 - - - - - NCO + NO2 [=] N2O + CO2 - - - 3.250000E+12 - 0 - -705.000000 - - - NO2:1 NCO:1 - CO2:1 N2O:1 - - - - - N + CO2 [=] NO + CO - - - 3.000000E+12 - 0 - 11300.000000 - - - CO2:1 N:1 - CO:1 NO:1 - - - - - O + CH3 =] H + H2 + CO - - - 3.370000E+13 - 0 - 0.000000 - - - CH3:1 O:1 - H2:1 H:1 CO:1 - - - - - O + C2H4 [=] H + CH2CHO - - - 6.700000E+06 - 1.8300000000000001 - 220.000000 - - - C2H4:1 O:1 - H:1 CH2CHO:1 - - - - - O + C2H5 [=] H + CH3CHO - - - 1.096000E+14 - 0 - 0.000000 - - - C2H5:1 O:1 - H:1 CH3CHO:1 - - - - - OH + HO2 [=] O2 + H2O - - - 5.000000E+15 - 0 - 17330.000000 - - - HO2:1 OH:1 - H2O:1 O2:1 - - - - - OH + CH3 =] H2 + CH2O - - - 8.000000E+09 - 0.5 - -1755.000000 - - - CH3:1 OH:1 - H2:1 CH2O:1 - - - - - CH + H2 (+ M) [=] CH3 (+ M) - - - 1.970000E+12 - 0.42999999999999999 - -370.000000 - - - 4.820000E+25 - -2.7999999999999998 - 590.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.578 122 2535 9365 - - H2:1 CH:1 - CH3:1 - - - - - CH2 + O2 =] 2 H + CO2 - - - 5.800000E+12 - 0 - 1500.000000 - - - CH2:1 O2:1 - H:2 CO2:1 - - - - - CH2 + O2 [=] O + CH2O - - - 2.400000E+12 - 0 - 1500.000000 - - - CH2:1 O2:1 - CH2O:1 O:1 - - - - - CH2 + CH2 =] 2 H + C2H2 - - - 2.000000E+14 - 0 - 10989.000000 - - - CH2:2 - H:2 C2H2:1 - - - - - CH2(S) + H2O =] H2 + CH2O - - - 6.820000E+10 - 0.25 - -935.000000 - - - CH2(S):1 H2O:1 - H2:1 CH2O:1 - - - - - C2H3 + O2 [=] O + CH2CHO - - - 3.030000E+11 - 0.28999999999999998 - 11.000000 - - - C2H3:1 O2:1 - CH2CHO:1 O:1 - - - - - C2H3 + O2 [=] HO2 + C2H2 - - - 1.337000E+06 - 1.6100000000000001 - -384.000000 - - - C2H3:1 O2:1 - HO2:1 C2H2:1 - - - - - O + CH3CHO [=] OH + CH2CHO - - - 5.840000E+12 - 0 - 1808.000000 - - - CH3CHO:1 O:1 - CH2CHO:1 OH:1 - - - - - O + CH3CHO =] OH + CH3 + CO - - - 5.840000E+12 - 0 - 1808.000000 - - - CH3CHO:1 O:1 - CH3:1 CO:1 OH:1 - - - - - O2 + CH3CHO =] HO2 + CH3 + CO - - - 3.010000E+13 - 0 - 39150.000000 - - - CH3CHO:1 O2:1 - CO:1 CH3:1 HO2:1 - - - - - H + CH3CHO [=] CH2CHO + H2 - - - 2.050000E+09 - 1.1599999999999999 - 2405.000000 - - - H:1 CH3CHO:1 - H2:1 CH2CHO:1 - - - - - H + CH3CHO =] CH3 + H2 + CO - - - 2.050000E+09 - 1.1599999999999999 - 2405.000000 - - - H:1 CH3CHO:1 - H2:1 CH3:1 CO:1 - - - - - OH + CH3CHO =] CH3 + H2O + CO - - - 2.343000E+10 - 0.72999999999999998 - -1113.000000 - - - CH3CHO:1 OH:1 - H2O:1 CH3:1 CO:1 - - - - - HO2 + CH3CHO =] CH3 + H2O2 + CO - - - 3.010000E+12 - 0 - 11923.000000 - - - CH3CHO:1 HO2:1 - CH3:1 CO:1 H2O2:1 - - - - - CH3 + CH3CHO =] CH3 + CH4 + CO - - - 2.720000E+06 - 1.77 - 5920.000000 - - - CH3CHO:1 CH3:1 - CO:1 CH3:1 CH4:1 - - - - - H + CH2CO (+ M) [=] CH2CHO (+ M) - - - 4.865000E+11 - 0.42199999999999999 - -1755.000000 - - - 1.012000E+42 - -7.6299999999999999 - 3854.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.465 201 1773 5333 - - H:1 CH2CO:1 - CH2CHO:1 - - - - - O + CH2CHO =] H + CH2 + CO2 - - - 1.500000E+14 - 0 - 0.000000 - - - CH2CHO:1 O:1 - H:1 CH2:1 CO2:1 - - - - - O2 + CH2CHO =] OH + CO + CH2O - - - 1.810000E+10 - 0 - 0.000000 - - - CH2CHO:1 O2:1 - CH2O:1 CO:1 OH:1 - - - - - O2 + CH2CHO =] OH + 2 HCO - - - 2.350000E+10 - 0 - 0.000000 - - - CH2CHO:1 O2:1 - HCO:2 OH:1 - - - - - H + CH2CHO [=] CH3 + HCO - - - 2.200000E+13 - 0 - 0.000000 - - - H:1 CH2CHO:1 - CH3:1 HCO:1 - - - - - H + CH2CHO [=] CH2CO + H2 - - - 1.100000E+13 - 0 - 0.000000 - - - H:1 CH2CHO:1 - H2:1 CH2CO:1 - - - - - OH + CH2CHO [=] H2O + CH2CO - - - 1.200000E+13 - 0 - 0.000000 - - - CH2CHO:1 OH:1 - H2O:1 CH2CO:1 - - - - - OH + CH2CHO [=] HCO + CH2OH - - - 3.010000E+13 - 0 - 0.000000 - - - CH2CHO:1 OH:1 - CH2OH:1 HCO:1 - - - - - CH3 + C2H5 (+ M) [=] C3H8 (+ M) - - - 9.430000E+12 - 0 - 0.000000 - - - 2.710000E+74 - -16.82 - 13065.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.1527 291 2742 7748 - - C2H5:1 CH3:1 - C3H8:1 - - - - - O + C3H8 [=] OH + C3H7 - - - 1.930000E+05 - 2.6800000000000002 - 3716.000000 - - - C3H8:1 O:1 - C3H7:1 OH:1 - - - - - H + C3H8 [=] C3H7 + H2 - - - 1.320000E+06 - 2.54 - 6756.000000 - - - H:1 C3H8:1 - H2:1 C3H7:1 - - - - - OH + C3H8 [=] C3H7 + H2O - - - 3.160000E+07 - 1.8 - 934.000000 - - - C3H8:1 OH:1 - C3H7:1 H2O:1 - - - - - C3H7 + H2O2 [=] HO2 + C3H8 - - - 3.780000E+02 - 2.7200000000000002 - 1500.000000 - - - C3H7:1 H2O2:1 - HO2:1 C3H8:1 - - - - - CH3 + C3H8 [=] C3H7 + CH4 - - - 9.030000E-01 - 3.6499999999999999 - 7154.000000 - - - CH3:1 C3H8:1 - C3H7:1 CH4:1 - - - - - CH3 + C2H4 (+ M) [=] C3H7 (+ M) - - - 2.550000E+06 - 1.6000000000000001 - 5700.000000 - - - 3.000000E+63 - -14.6 - 18170.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.1894 277 8748 7891 - - CH3:1 C2H4:1 - C3H7:1 - - - - - O + C3H7 [=] C2H5 + CH2O - - - 9.640000E+13 - 0 - 0.000000 - - - C3H7:1 O:1 - CH2O:1 C2H5:1 - - - - - H + C3H7 (+ M) [=] C3H8 (+ M) - - - 3.613000E+13 - 0 - 0.000000 - - - 4.420000E+61 - -13.545 - 11357.000000 - - AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 - 0.315 369 3285 6667 - - H:1 C3H7:1 - C3H8:1 - - - - - H + C3H7 [=] CH3 + C2H5 - - - 4.060000E+06 - 2.1899999999999999 - 890.000000 - - - H:1 C3H7:1 - C2H5:1 CH3:1 - - - - - OH + C3H7 [=] C2H5 + CH2OH - - - 2.410000E+13 - 0 - 0.000000 - - - C3H7:1 OH:1 - CH2OH:1 C2H5:1 - - - - - HO2 + C3H7 [=] O2 + C3H8 - - - 2.550000E+10 - 0.255 - -943.000000 - - - C3H7:1 HO2:1 - O2:1 C3H8:1 - - - - - HO2 + C3H7 =] OH + C2H5 + CH2O - - - 2.410000E+13 - 0 - 0.000000 - - - C3H7:1 HO2:1 - CH2O:1 C2H5:1 OH:1 - - - - - CH3 + C3H7 [=] 2 C2H5 - - - 1.927000E+13 - -0.32000000000000001 - 0.000000 - - - C3H7:1 CH3:1 - C2H5:2 - - - diff --git a/data/inputs/h2o2.cti b/data/inputs/h2o2.cti new file mode 100644 index 000000000..1d997f2fa --- /dev/null +++ b/data/inputs/h2o2.cti @@ -0,0 +1,284 @@ +# +# Generated from file h2o2.inp +# by ck2cti on Mon Aug 25 09:52:58 2003 +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "ohmech", + elements = " O H Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 AR """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name = "H2", + atoms = " H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, + -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, + -9.179351730E+02, 6.830102380E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, + 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, + -9.501589220E+02, -3.205023310E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.92, + well_depth = 38.00, + polar = 0.79, + rot_relax = 280.00), + note = "TPIS78" + ) + +species(name = "H", + atoms = " H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, + -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, + 2.547365990E+04, -4.466828530E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, + 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, + 2.547365990E+04, -4.466829140E-01] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.05, + well_depth = 145.00), + note = "L 7/88" + ) + +species(name = "O", + atoms = " O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, + 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, + 2.912225920E+04, 2.051933460E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, + 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, + 2.921757910E+04, 4.784338640E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.75, + well_depth = 80.00), + note = "L 1/90" + ) + +species(name = "O2", + atoms = " O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, + 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, + -1.063943560E+03, 3.657675730E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, + -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, + -1.088457720E+03, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.46, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80), + note = "TPIS89" + ) + +species(name = "OH", + atoms = " O:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, + 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, + 3.615080560E+03, -1.039254580E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, + 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, + 3.858657000E+03, 4.476696100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "RUS 78" + ) + +species(name = "H2O", + atoms = " H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, + 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, + -3.029372670E+04, -8.490322080E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, + -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, + -3.000429710E+04, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.60, + well_depth = 572.40, + dipole = 1.84, + rot_relax = 4.00), + note = "L 8/89" + ) + +species(name = "HO2", + atoms = " H:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03, + 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, + 2.948080400E+02, 3.716662450E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03, + -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, + 1.118567130E+02, 3.785102150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 1.00), + note = "L 5/89" + ) + +species(name = "H2O2", + atoms = " H:2 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04, + 1.673357010E-05, -2.157708130E-08, 8.624543630E-12, + -1.770258210E+04, 3.435050740E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03, + -1.901392250E-06, 3.711859860E-10, -2.879083050E-14, + -1.786178770E+04, 2.916156620E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.46, + well_depth = 107.40, + rot_relax = 3.80), + note = "L 7/88" + ) + +species(name = "AR", + atoms = " Ar:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.33, + well_depth = 136.50), + note = "120186" + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], + efficiencies = " AR:0.83 H2:2.4 H2O:15.4 ") + +# Reaction 2 +three_body_reaction( "O + H + M <=> OH + M", [5.00000E+17, -1, 0], + efficiencies = " AR:0.7 H2:2 H2O:6 ") + +# Reaction 3 +reaction( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260]) + +# Reaction 4 +reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0]) + +# Reaction 5 +reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000]) + +# Reaction 6 +reaction( "H + 2 O2 <=> HO2 + O2", [2.08000E+19, -1.24, 0]) + +# Reaction 7 +reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0]) + +# Reaction 8 +reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0]) + +# Reaction 9 +reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041]) + +# Reaction 10 +three_body_reaction( "2 H + M <=> H2 + M", [1.00000E+18, -1, 0], + efficiencies = " AR:0.63 H2:0 H2O:0 ") + +# Reaction 11 +reaction( "2 H + H2 <=> 2 H2", [9.00000E+16, -0.6, 0]) + +# Reaction 12 +reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0]) + +# Reaction 13 +three_body_reaction( "H + OH + M <=> H2O + M", [2.20000E+22, -2, 0], + efficiencies = " AR:0.38 H2:0.73 H2O:3.65 ") + +# Reaction 14 +reaction( "H + HO2 <=> O + H2O", [3.97000E+12, 0, 671]) + +# Reaction 15 +reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068]) + +# Reaction 16 +reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635]) + +# Reaction 17 +reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200]) + +# Reaction 18 +reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600]) + +# Reaction 19 +reaction( "OH + H2 <=> H + H2O", [2.16000E+08, 1.51, 3430]) + +# Reaction 20 +falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)", + kf = [7.40000E+13, -0.37, 0], + kf0 = [2.30000E+18, -0.9, -1700], + falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182), + efficiencies = " AR:0.7 H2:2 H2O:6 ") + +# Reaction 21 +reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110]) + +# Reaction 22 +reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500], + options = 'duplicate') + +# Reaction 23 +reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427], + options = 'duplicate') + +# Reaction 24 +reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410], + options = 'duplicate') + +# Reaction 25 +reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630], + options = 'duplicate') + +# Reaction 26 +reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000], + options = 'duplicate') + +# Reaction 27 +reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330], + options = 'duplicate') diff --git a/data/inputs/h2o2.xml b/data/inputs/h2o2.xml deleted file mode 100644 index 70bf3694b..000000000 --- a/data/inputs/h2o2.xml +++ /dev/null @@ -1,637 +0,0 @@ - - - - - - - halt - warn - - O H Ar - H2 H O O2 OH H2O HO2 H2O2 AR - - - - - - - - - - - - H:2 - - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, - -7.376117610E-12, -9.179351730E+02, 6.830102380E-01, - - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, - 2.002553760E-14, -9.501589220E+02, -3.205023310E+00, - - - - linear - 38.000 - 2.920 - 0.000 - 0.790 - 280.000 - - - - - - H:1 - - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, - -9.277323320E-22, 2.547365990E+04, -4.466828530E-01, - - - - 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, - 4.981973570E-22, 2.547365990E+04, -4.466829140E-01, - - - - atom - 145.000 - 2.050 - 0.000 - 0.000 - 0.000 - - - - - - O:1 - - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, - 2.112659710E-12, 2.912225920E+04, 2.051933460E+00, - - - - 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, - 1.228336910E-15, 2.921757910E+04, 4.784338640E+00, - - - - atom - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - O:2 - - - - 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, - 3.243728370E-12, -1.063943560E+03, 3.657675730E+00, - - - - 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, - -2.167177940E-14, -1.088457720E+03, 5.453231290E+00, - - - - linear - 107.400 - 3.460 - 0.000 - 1.600 - 3.800 - - - - - - H:1 O:1 - - - - 3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09, - 1.364114700E-12, 3.615080560E+03, -1.039254580E-01, - - - - 3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11, - 1.174123760E-14, 3.858657000E+03, 4.476696100E+00, - - - - linear - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - H:2 O:1 - - - - 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, - 1.771978170E-12, -3.029372670E+04, -8.490322080E-01, - - - - 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, - 1.682009920E-14, -3.000429710E+04, 4.966770100E+00, - - - - nonlinear - 572.400 - 2.600 - 1.840 - 0.000 - 4.000 - - - - - - H:1 O:2 - - - - 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, - 9.292251240E-12, 2.948080400E+02, 3.716662450E+00, - - - - 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, - -1.079085350E-14, 1.118567130E+02, 3.785102150E+00, - - - - nonlinear - 107.400 - 3.460 - 0.000 - 0.000 - 1.000 - - - - - - H:2 O:2 - - - - 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08, - 8.624543630E-12, -1.770258210E+04, 3.435050740E+00, - - - - 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10, - -2.879083050E-14, -1.786178770E+04, 2.916156620E+00, - - - - nonlinear - 107.400 - 3.460 - 0.000 - 0.000 - 3.800 - - - - - - Ar:1 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00, - - - - atom - 136.500 - 3.330 - 0.000 - 0.000 - 0.000 - - - - - - - - 2 O + M [=] O2 + M - - - 1.200000E+17 - -1 - 0.000000 - - AR:0.83 H2:2.4 H2O:15.4 - - O:2 - O2:1 - - - - - O + H + M [=] OH + M - - - 5.000000E+17 - -1 - 0.000000 - - AR:0.7 H2:2 H2O:6 - - H:1 O:1 - OH:1 - - - - - O + H2 [=] H + OH - - - 3.870000E+04 - 2.7000000000000002 - 6260.000000 - - - H2:1 O:1 - H:1 OH:1 - - - - - O + HO2 [=] OH + O2 - - - 2.000000E+13 - 0 - 0.000000 - - - HO2:1 O:1 - O2:1 OH:1 - - - - - O + H2O2 [=] OH + HO2 - - - 9.630000E+06 - 2 - 4000.000000 - - - H2O2:1 O:1 - HO2:1 OH:1 - - - - - H + 2 O2 [=] HO2 + O2 - - - 2.080000E+19 - -1.24 - 0.000000 - - - H:1 O2:2 - HO2:1 O2:1 - - - - - H + O2 + H2O [=] HO2 + H2O - - - 1.126000E+19 - -0.76000000000000001 - 0.000000 - - - H:1 H2O:1 O2:1 - H2O:1 HO2:1 - - - - - H + O2 + AR [=] HO2 + AR - - - 7.000000E+17 - -0.80000000000000004 - 0.000000 - - - H:1 AR:1 O2:1 - AR:1 HO2:1 - - - - - H + O2 [=] O + OH - - - 2.650000E+16 - -0.67069999999999996 - 17041.000000 - - - H:1 O2:1 - O:1 OH:1 - - - - - 2 H + M [=] H2 + M - - - 1.000000E+18 - -1 - 0.000000 - - AR:0.63 H2:0 H2O:0 - - H:2 - H2:1 - - - - - 2 H + H2 [=] 2 H2 - - - 9.000000E+16 - -0.59999999999999998 - 0.000000 - - - H2:1 H:2 - H2:2 - - - - - 2 H + H2O [=] H2 + H2O - - - 6.000000E+19 - -1.25 - 0.000000 - - - H:2 H2O:1 - H2:1 H2O:1 - - - - - H + OH + M [=] H2O + M - - - 2.200000E+22 - -2 - 0.000000 - - AR:0.38 H2:0.73 H2O:3.65 - - H:1 OH:1 - H2O:1 - - - - - H + HO2 [=] O + H2O - - - 3.970000E+12 - 0 - 671.000000 - - - H:1 HO2:1 - H2O:1 O:1 - - - - - H + HO2 [=] O2 + H2 - - - 4.480000E+13 - 0 - 1068.000000 - - - H:1 HO2:1 - H2:1 O2:1 - - - - - H + HO2 [=] 2 OH - - - 8.400000E+13 - 0 - 635.000000 - - - H:1 HO2:1 - OH:2 - - - - - H + H2O2 [=] HO2 + H2 - - - 1.210000E+07 - 2 - 5200.000000 - - - H:1 H2O2:1 - H2:1 HO2:1 - - - - - H + H2O2 [=] OH + H2O - - - 1.000000E+13 - 0 - 3600.000000 - - - H:1 H2O2:1 - H2O:1 OH:1 - - - - - OH + H2 [=] H + H2O - - - 2.160000E+08 - 1.51 - 3430.000000 - - - H2:1 OH:1 - H:1 H2O:1 - - - - - 2 OH (+ M) [=] H2O2 (+ M) - - - 7.400000E+13 - -0.37 - 0.000000 - - - 2.300000E+18 - -0.90000000000000002 - -1700.000000 - - AR:0.7 H2:2 H2O:6 - 0.7346 94 1756 5182 - - OH:2 - H2O2:1 - - - - - 2 OH [=] O + H2O - - - 3.570000E+04 - 2.3999999999999999 - -2110.000000 - - - OH:2 - H2O:1 O:1 - - - - - OH + HO2 [=] O2 + H2O - - - 1.450000E+13 - 0 - -500.000000 - - - HO2:1 OH:1 - H2O:1 O2:1 - - - - - OH + H2O2 [=] HO2 + H2O - - - 2.000000E+12 - 0 - 427.000000 - - - H2O2:1 OH:1 - H2O:1 HO2:1 - - - - - OH + H2O2 [=] HO2 + H2O - - - 1.700000E+18 - 0 - 29410.000000 - - - H2O2:1 OH:1 - H2O:1 HO2:1 - - - - - 2 HO2 [=] O2 + H2O2 - - - 1.300000E+11 - 0 - -1630.000000 - - - HO2:2 - O2:1 H2O2:1 - - - - - 2 HO2 [=] O2 + H2O2 - - - 4.200000E+14 - 0 - 12000.000000 - - - HO2:2 - O2:1 H2O2:1 - - - - - OH + HO2 [=] O2 + H2O - - - 5.000000E+15 - 0 - 17330.000000 - - - HO2:1 OH:1 - H2O:1 O2:1 - - - diff --git a/data/inputs/ptcombust.cti b/data/inputs/ptcombust.cti new file mode 100644 index 000000000..7de703be4 --- /dev/null +++ b/data/inputs/ptcombust.cti @@ -0,0 +1,280 @@ +# +# see http://reaflow.iwr.uni-heidelberg.de/~Olaf.Deutschmann/ for more about this mechanism +# +#---------------------------------------------------------------------! +#*********************************************************************** +#**** * +#**** CH4-O2 SURFACE MECHANISM ON PT * +#**** * +#**** Version 1.2 November 1995 * +#**** * +#**** O. Deutschmann, IWR, Heidelberg University, Germany * +#**** * +#**** Kinetic data: * +#**** k = A * T**b * exp (-Ea/RT) A b Ea * +#**** (cm,mol,s) - J/mol * +#**** * +#**** * +#*********************************************************************** +# +# Ref:- 1.) Deutschman et al., 26th Symp. (Intl.) on Combustion,1996 +# pp. 1747-1754 +#---------------------------------------------------------------------- +# +# Converted to Cantera format +# by ck2cti on Thu Aug 21 07:58:45 2003 +# +#---------------------------------------------------------------------- + +units(length = "cm", time = "s", quantity = "mol", act_energy = "J/mol") + +ideal_gas(name = "gas", + elements = "O H C N Ar", + species = """gri30: H2 H O O2 OH H2O HO2 H2O2 + C CH CH2 CH2(S) CH3 CH4 CO CO2 + HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 + C2H4 C2H5 C2H6 HCCO CH2CO HCCOH AR N2""", + transport = 'Mix', + reactions = 'gri30: all', + options = ['skip_undeclared_elements', + 'skip_undeclared_species'], + initial_state = state(temperature = 300.0, pressure = OneAtm, + mole_fractions = 'CH4:0.095, O2:0.21, AR:0.79') + ) + + +ideal_interface(name = "Pt_surf", + elements = " Pt H O C ", + species = """ PT(S) H(S) + H2O(S) OH(S) CO(S) CO2(S) CH3(S) + CH2(S)s CH(S) C(S) O(S) """, + phases = "gas", + site_density = 2.7063e-9, + reactions = "all", + initial_state = state(temperature = 900.0, + coverages = 'O(S):0.0, PT(S):0.5, H(S):0.5') + ) + +#------------------------------------------------------------------------------- +# Species data +# +# Note that reactions 12-14 are reversible, and therefore require thermo +# data +#------------------------------------------------------------------------------- + +species(name = "PT(S)", + atoms = " Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00] ), + NASA( [ 1000.00, 3000.00], [ 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00] ) + ) + ) + +species(name = "H(S)", + atoms = " H:1 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ -1.302987700E+00, 5.417319900E-03, + 3.127797200E-07, -3.232853300E-09, 1.136282000E-12, + -4.227707500E+03, 5.874323800E+00] ), + NASA( [ 1000.00, 3000.00], [ 1.069699600E+00, 1.543223000E-03, + -1.550092200E-07, -1.657316500E-10, 3.835934700E-14, + -5.054612800E+03, -7.155523800E+00] ) + ) + ) + +species(name = "H2O(S)", + atoms = " O:1 H:2 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ -2.765155300E+00, 1.331511500E-02, + 1.012769500E-06, -7.182008300E-09, 2.281377600E-12, + -3.639805500E+04, 1.209814500E+01] ), + NASA( [ 1000.00, 3000.00], [ 2.580305100E+00, 4.957082700E-03, + -4.689405600E-07, -5.263313700E-10, 1.199832200E-13, + -3.830223400E+04, -1.740632200E+01] ) + ) + ) + +species(name = "OH(S)", + atoms = " O:1 H:1 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ -2.034088100E+00, 9.366268300E-03, + 6.627521400E-07, -5.207488700E-09, 1.708873500E-12, + -2.531994900E+04, 8.986318600E+00] ), + NASA( [ 1000.00, 3000.00], [ 1.824997300E+00, 3.250156500E-03, + -3.119754100E-07, -3.460320600E-10, 7.917147200E-14, + -2.668549200E+04, -1.228089100E+01] ) + ) + ) + +species(name = "CO(S)", + atoms = " C:1 O:1 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 4.890746600E+00, 6.813423500E-05, + 1.976881400E-07, 1.238866900E-09, -9.033924900E-13, + -3.229783600E+04, -1.745316100E+01] ), + NASA( [ 1000.00, 3000.00], [ 4.708377800E+00, 9.603729700E-04, + -1.180527900E-07, -7.688382600E-11, 1.823200000E-14, + -3.231172300E+04, -1.671959300E+01] ) + ) + ) + +species(name = "CO2(S)", + atoms = " C:1 O:2 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 4.690000000E-01, 6.266200000E-03, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -5.045870000E+04, -4.555000000E+00] ), + NASA( [ 1000.00, 3000.00], [ 4.690000000E-01, 6.266000000E-03, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -5.045870000E+04, -4.555000000E+00] ) + ) + ) + +species(name = "CH3(S)", + atoms = " C:1 H:3 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.291921700E+00, 7.267560300E-03, + 9.817947600E-07, -2.047129400E-09, 9.083271700E-14, + -2.574561000E+03, -1.198303700E+00] ), + NASA( [ 1000.00, 3000.00], [ 3.001616500E+00, 5.408450500E-03, + -4.053805800E-07, -5.342246600E-10, 1.145188700E-13, + -3.275272200E+03, -1.096598400E+01] ) + ) + ) + +species(name = "CH2(S)s", + atoms = " C:1 H:2 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ -1.487640400E-01, 5.139628900E-03, + 1.121107500E-06, -8.275545200E-10, -4.457234500E-13, + 1.087870000E+04, 5.745188200E+00] ), + NASA( [ 1000.00, 3000.00], [ 7.407612200E-01, 4.803253300E-03, + -3.282563300E-07, -4.777978600E-10, 1.007345200E-13, + 1.044375200E+04, 4.084208600E-01] ) + ) + ) + +species(name = "CH(S)", + atoms = " C:1 H:1 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 8.415748500E-01, 1.309538000E-03, + 2.846457500E-07, 6.386290400E-10, -4.276665800E-13, + 2.233280100E+04, 1.145230500E+00] ), + NASA( [ 1000.00, 3000.00], [ -4.824247200E-03, 3.044623900E-03, + -1.606609900E-07, -2.904170000E-10, 5.799992400E-14, + 2.259521900E+04, 5.667781800E+00] ) + ) + ) + +species(name = "C(S)", + atoms = " C:1 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 5.892401900E-01, 2.501284200E-03, + -3.422949800E-07, -1.899434600E-09, 1.019040600E-12, + 1.023692300E+04, 2.193701700E+00] ), + NASA( [ 1000.00, 3000.00], [ 1.579282400E+00, 3.652870100E-04, + -5.065767200E-08, -3.488485500E-11, 8.808969900E-15, + 9.953575200E+03, -3.024049500E+00] ) + ) + ) + +species(name = "O(S)", + atoms = " O:1 Pt:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ -9.498690400E-01, 7.404230500E-03, + -1.045142400E-06, -6.112042000E-09, 3.378799200E-12, + -1.320991200E+04, 3.613790500E+00] ), + NASA( [ 1000.00, 3000.00], [ 1.945418000E+00, 9.176164700E-04, + -1.122671900E-07, -9.909962400E-11, 2.430769900E-14, + -1.400518700E+04, -1.153166300E+01] ) + ) + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +surface_reaction("H2 + 2 PT(S) => 2 H(S)", [4.45790E+10, 0.5, 0], + order = "PT(S):1") + +# Reaction 2 +surface_reaction( "2 H(S) => H2 + 2 PT(S)", + Arrhenius(3.70000E+21, 0, 67400, coverage = ['H(S)', 0.0, 0.0, -6000.0])) + +# Reaction 3 +surface_reaction( "H + PT(S) => H(S)", stick(1.00000E+00, 0, 0)) + +# Reaction 4 +surface_reaction( "O2 + 2 PT(S) => 2 O(S)", Arrhenius(1.80000E+21, -0.5, 0), + options = 'duplicate') + +# Reaction 5 +surface_reaction( "O2 + 2 PT(S) => 2 O(S)", stick(2.30000E-02, 0, 0), + options = 'duplicate') + +# Reaction 6 +surface_reaction( "2 O(S) => O2 + 2 PT(S)", + Arrhenius(3.70000E+21, 0, 213200, + coverage = ['O(S)', 0.0, 0.0, -60000.0]) ) + +# Reaction 7 +surface_reaction( "O + PT(S) => O(S)", stick(1.00000E+00, 0, 0)) + +# Reaction 8 +surface_reaction( "H2O + PT(S) => H2O(S)", stick(7.50000E-01, 0, 0)) + +# Reaction 9 +surface_reaction( "H2O(S) => H2O + PT(S)", [1.00000E+13, 0, 40300]) + +# Reaction 10 +surface_reaction( "OH + PT(S) => OH(S)", stick(1.00000E+00, 0, 0)) + +# Reaction 11 +surface_reaction( "OH(S) => OH + PT(S)", [1.00000E+13, 0, 192800]) + +# Reaction 12 +surface_reaction( "H(S) + O(S) <=> OH(S) + PT(S)", [3.70000E+21, 0, 11500]) + +# Reaction 13 +surface_reaction( "H(S) + OH(S) <=> H2O(S) + PT(S)", [3.70000E+21, 0, 17400]) + +# Reaction 14 +surface_reaction( "OH(S) + OH(S) <=> H2O(S) + O(S)", [3.70000E+21, 0, 48200]) + +# Reaction 15 +surface_reaction( "CO + PT(S) => CO(S)", [1.61800E+20, 0.5, 0], order = "PT(S):2") + +# Reaction 16 +surface_reaction( "CO(S) => CO + PT(S)", [1.00000E+13, 0, 125500]) + +# Reaction 17 +surface_reaction( "CO2(S) => CO2 + PT(S)", [1.00000E+13, 0, 20500]) + +# Reaction 18 +surface_reaction( "CO(S) + O(S) => CO2(S) + PT(S)", [3.70000E+21, 0, 105000]) + +# Reaction 19 +surface_reaction( "CH4 + 2 PT(S) => CH3(S) + H(S)", [4.63340E+20, 0.5, 0], + order = "PT(S):2.3") + +# Reaction 20 +surface_reaction( "CH3(S) + PT(S) => CH2(S)s + H(S)", [3.70000E+21, 0, 20000]) + +# Reaction 21 +surface_reaction( "CH2(S)s + PT(S) => CH(S) + H(S)", [3.70000E+21, 0, 20000]) + +# Reaction 22 +surface_reaction( "CH(S) + PT(S) => C(S) + H(S)", [3.70000E+21, 0, 20000]) + +# Reaction 23 +surface_reaction( "C(S) + O(S) => CO(S) + PT(S)", [3.70000E+21, 0, 62800]) + +# Reaction 24 +surface_reaction( "CO(S) + PT(S) => C(S) + O(S)", [1.00000E+18, 0, 184000]) diff --git a/data/inputs/silane.cti b/data/inputs/silane.cti new file mode 100644 index 000000000..042e1448d --- /dev/null +++ b/data/inputs/silane.cti @@ -0,0 +1,287 @@ +# +# Generated from file silane.inp +# by ck2cti on Mon Aug 25 09:52:58 2003 +# +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "silane", + elements = " Si H He ", + species = """ H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6 + H2SISIH2 SI3H8 SI2 SI3 """, + reactions = "all", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name = "H2", + atoms = " H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, + -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, + -9.179351730E+02, 6.830102380E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, + 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, + -9.501589220E+02, -3.205023310E+00] ) + ), + note = "TPIS78" + ) + +species(name = "H", + atoms = " H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, + -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, + 2.547365990E+04, -4.466828530E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, + 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, + 2.547365990E+04, -4.466829140E-01] ) + ), + note = "L 7/88" + ) + +species(name = "HE", + atoms = " He:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 9.153488000E-01] ), + NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 9.153489000E-01] ) + ), + note = "120186" + ) + +species(name = "SIH4", + atoms = " Si:1 H:4 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.451640400E+00, 1.398736300E-02, + -4.234563900E-06, -2.360614200E-09, 1.371208900E-12, + 3.113410500E+03, 1.232185500E+01] ), + NASA( [ 1000.00, 2000.00], [ 7.935938000E-01, 1.767189900E-02, + -1.139800900E-05, 3.599260400E-09, -4.524157100E-13, + 3.198212700E+03, 1.524225700E+01] ) + ), + note = "90784" + ) + +species(name = "SI", + atoms = " Si:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.179353700E+00, -2.764699200E-03, + 4.478403800E-06, -3.283317700E-09, 9.121363100E-13, + 5.333903200E+04, 2.727320400E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.650601400E+00, -3.576385200E-04, + 2.959229300E-07, -7.280482900E-11, 5.796332900E-15, + 5.343705400E+04, 5.220405700E+00] ) + ), + note = "J 3/67" + ) + +species(name = "SIH", + atoms = " Si:1 H:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.836010000E+00, -2.702657000E-03, + 6.849070000E-06, -5.424184000E-09, 1.472131000E-12, + 4.507593000E+04, 9.350778000E-01] ), + NASA( [ 1000.00, 2000.00], [ 3.110430000E+00, 1.094946000E-03, + 2.898629000E-08, -2.745104000E-10, 7.051799000E-14, + 4.516898000E+04, 4.193487000E+00] ) + ), + note = "121986" + ) + +species(name = "SIH2", + atoms = " Si:1 H:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.475092000E+00, 2.139338000E-03, + 7.672306000E-07, 5.217668000E-10, -9.898824000E-13, + 3.147397000E+04, 4.436585000E+00] ), + NASA( [ 1000.00, 3000.00], [ 4.142390000E+00, 2.150191000E-03, + -2.190730000E-07, -2.073725000E-10, 4.741018000E-14, + 3.110484000E+04, 2.930745000E-01] ) + ), + note = "42489" + ) + +species(name = "SIH3", + atoms = " Si:1 H:3 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.946733000E+00, 6.466764000E-03, + 5.991653000E-07, -2.218413000E-09, 3.052670000E-13, + 2.270173000E+04, 7.347948000E+00] ), + NASA( [ 1000.00, 3000.00], [ 5.015906000E+00, 3.732750000E-03, + -3.609053000E-07, -3.729193000E-10, 8.468490000E-14, + 2.190233000E+04, -4.291368000E+00] ) + ), + note = "42489" + ) + +species(name = "H3SISIH", + atoms = " H:4 Si:2 ", + thermo = ( + NASA( [ 300.00, 1500.00], [ 3.698707000E+00, 1.870180000E-02, + -1.430704000E-05, 6.005836000E-09, -1.116293000E-12, + 3.590825000E+04, 8.825191000E+00] ), + NASA( [ 1500.00, 4000.00], [ 1.127202000E+01, 2.538145000E-03, + -2.998472000E-07, -9.465367000E-11, 1.855053000E-14, + 3.297169000E+04, -3.264598000E+01] ) + ), + note = "111191" + ) + +species(name = "SI2H6", + atoms = " Si:2 H:6 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 6.734798300E-01, 4.093153100E-02, + -4.484125500E-05, 2.995223200E-08, -8.901085400E-12, + 7.932787500E+03, 1.862740300E+01] ), + NASA( [ 1000.00, 2000.00], [ 3.407493600E+00, 2.720647900E-02, + -1.771320400E-05, 5.639117700E-09, -7.137868200E-13, + 7.532184200E+03, 6.132175400E+00] ) + ), + note = "90784" + ) + +species(name = "H2SISIH2", + atoms = " Si:2 H:4 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 5.133186000E+00, 1.252855000E-02, + -4.620421000E-07, -6.606075000E-09, 2.864345000E-12, + 2.956915000E+04, 7.605133000E-01] ), + NASA( [ 1000.00, 3000.00], [ 8.986817000E+00, 5.405047000E-03, + -5.214022000E-07, -5.313742000E-10, 1.188727000E-13, + 2.832748000E+04, -2.004478000E+01] ) + ), + note = "42489" + ) + +species(name = "SI3H8", + atoms = " Si:3 H:8 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 7.719684600E-01, 6.344274000E-02, + -7.672610900E-05, 5.454371500E-08, -1.661172900E-11, + 1.207126300E+04, 2.153250700E+01] ), + NASA( [ 1000.00, 2000.00], [ 6.093334100E+00, 3.658011200E-02, + -2.389236100E-05, 7.627193200E-09, -9.676938400E-13, + 1.129720500E+04, -2.747565400E+00] ) + ), + note = "90784" + ) + +species(name = "SI2", + atoms = " Si:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.967197600E+00, 6.311955800E-03, + -1.097079000E-05, 8.927868000E-09, -2.787368900E-12, + 6.987073800E+04, 9.278950300E+00] ), + NASA( [ 1000.00, 2000.00], [ 4.144677900E+00, 6.523467700E-04, + -5.010852000E-07, 1.806284300E-10, -2.516111100E-14, + 6.969470700E+04, 3.862736600E+00] ) + ), + note = "90784" + ) + +species(name = "SI3", + atoms = " Si:3 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 4.597912900E+00, 1.071527400E-02, + -1.610042200E-05, 1.096920700E-08, -2.783287500E-12, + 7.476632400E+04, 3.442167100E+00] ), + NASA( [ 1000.00, 5000.00], [ 7.421336000E+00, -1.170994800E-04, + 8.982077500E-08, 7.193596400E-12, -2.567083700E-15, + 7.414669900E+04, -1.036527400E+01] ) + ), + note = "J 3/67" + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +# Roth +reaction( "SIH4 + H <=> SIH3 + H2", [7.80000E+14, 0, 2260]) + +# Reaction 2 +# 94TAK/MOM tst calc +three_body_reaction( "SIH4 + M <=> SIH3 + H + M", [3.91000E+15, 0, 89356]) + +# Reaction 3 +# assume same as SIH4 +reaction( "SIH3 + H <=> SIH2 + H2", [7.80000E+14, 0, 2260]) + +# Reaction 4 +# 90MAR/RAF +three_body_reaction( "SI + SI + M <=> SI2 + M", [2.47000E+16, 0, 1178]) + +# Reaction 5 +# R8 +reaction( "SIH4 + SIH2 <=> H3SISIH + H2", [1.30000E+13, 0, 0]) + +# Reaction 6 +# R11 +reaction( "SIH + H2 <=> SIH2 + H", [4.80000E+14, 0, 23.64]) + +# Reaction 7 +# R12 +reaction( "SIH + SIH4 <=> H3SISIH + H", [1.60000E+14, 0, 0]) + +# Reaction 8 +# R13 +reaction( "SI + H2 <=> SIH + H", [1.50000E+15, 0, 31.8]) + +# Reaction 9 +# R1 +falloff_reaction( "SIH4 (+ M) <=> SIH2 + H2 (+ M)", + kf = [3.11900E+09, 1.669, 54710], + kf0 = [5.21400E+29, -3.545, 57550], + falloff = Troe(A = -0.4984, T3 = 888.3, T1 = 209.4, T2 = 2760), + efficiencies = " SI2H6:4 SIH4:4 ") + +# Reaction 10 +# HF(SiH2)=64.3, anh_inc.16b, beta(Ar,300) = 0.25 fit from 300 to 1200K +# A6 +falloff_reaction( "H3SISIH (+ M) <=> H2SISIH2 (+ M)", + kf = [2.54000E+13, -0.2239, 5381], + kf0 = [1.09900E+33, -5.765, 9152], + falloff = Troe(A = -0.4202, T3 = 214.5, T1 = 103, T2 = 136.3), + efficiencies = " SI2H6:4 SIH4:4 ") + +# Reaction 11 +# RRKM fits 3/18/93 by MEC +falloff_reaction( "SI3H8 (+ M) <=> SIH4 + H3SISIH (+ M)", + kf = [3.73000E+12, 0.992, 50850], + kf0 = [4.36000E+76, -17.26, 59303], + falloff = Troe(A = 0.4157, T3 = 365.3, T1 = 3102, T2 = 9.724), + efficiencies = " SI2H6:4 SIH4:4 ") + +# Reaction 12 +falloff_reaction( "SI3H8 (+ M) <=> SIH2 + SI2H6 (+ M)", + kf = [6.97000E+12, 0.9691, 52677], + kf0 = [1.73000E+69, -15.07, 60491], + falloff = Troe(A = -3.47e-05, T3 = 442, T1 = 2412, T2 = 128.3), + efficiencies = " SI2H6:4 SIH4:4 ") + +# Reaction 13 +falloff_reaction( "SI2H6 (+ M) <=> H2 + H3SISIH (+ M)", + kf = [9.08600E+09, 1.834, 54197], + kf0 = [1.94500E+44, -7.772, 59023], + falloff = Troe(A = -0.1224, T3 = 793.3, T1 = 2400, T2 = 11.39), + efficiencies = " SI2H6:4 SIH4:4 ") + +# Reaction 14 +# A3 +falloff_reaction( "SI2H6 (+ M) <=> SIH4 + SIH2 (+ M)", + kf = [1.81000E+10, 1.747, 50203], + kf0 = [5.09000E+53, -10.37, 56034], + falloff = Troe(A = 4.375e-05, T3 = 438.5, T1 = 2726, T2 = 438.2), + efficiencies = " SI2H6:4 SIH4:4 ") diff --git a/data/inputs/silane.xml b/data/inputs/silane.xml deleted file mode 100644 index aaee12483..000000000 --- a/data/inputs/silane.xml +++ /dev/null @@ -1,501 +0,0 @@ - - - - - - - halt - warn - - Si H He - - H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6 - H2SISIH2 SI3H8 SI2 SI3 - - - - - - - - - - - - H:2 - - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, - -7.376117610E-12, -9.179351730E+02, 6.830102380E-01, - - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, - 2.002553760E-14, -9.501589220E+02, -3.205023310E+00, - - - - - - - H:1 - - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, - -9.277323320E-22, 2.547365990E+04, -4.466828530E-01, - - - - 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, - 4.981973570E-22, 2.547365990E+04, -4.466829140E-01, - - - - - - - He:1 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 9.153488000E-01, - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 9.153489000E-01, - - - - - - - H:4 Si:1 - - - - 1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09, - 1.371208900E-12, 3.113410500E+03, 1.232185500E+01, - - - - 7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09, - -4.524157100E-13, 3.198212700E+03, 1.524225700E+01, - - - - - - - Si:1 - - - - 3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09, - 9.121363100E-13, 5.333903200E+04, 2.727320400E+00, - - - - 2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11, - 5.796332900E-15, 5.343705400E+04, 5.220405700E+00, - - - - - - - H:1 Si:1 - - - - 3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09, - 1.472131000E-12, 4.507593000E+04, 9.350778000E-01, - - - - 3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10, - 7.051799000E-14, 4.516898000E+04, 4.193487000E+00, - - - - - - - H:2 Si:1 - - - - 3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10, - -9.898824000E-13, 3.147397000E+04, 4.436585000E+00, - - - - 4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10, - 4.741018000E-14, 3.110484000E+04, 2.930745000E-01, - - - - - - - H:3 Si:1 - - - - 2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09, - 3.052670000E-13, 2.270173000E+04, 7.347948000E+00, - - - - 5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10, - 8.468490000E-14, 2.190233000E+04, -4.291368000E+00, - - - - - - - H:4 Si:2 - - - - 3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09, - -1.116293000E-12, 3.590825000E+04, 8.825191000E+00, - - - - 1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11, - 1.855053000E-14, 3.297169000E+04, -3.264598000E+01, - - - - - - - H:6 Si:2 - - - - 6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08, - -8.901085400E-12, 7.932787500E+03, 1.862740300E+01, - - - - 3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09, - -7.137868200E-13, 7.532184200E+03, 6.132175400E+00, - - - - - - - H:4 Si:2 - - - - 5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09, - 2.864345000E-12, 2.956915000E+04, 7.605133000E-01, - - - - 8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10, - 1.188727000E-13, 2.832748000E+04, -2.004478000E+01, - - - - - - - H:8 Si:3 - - - - 7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08, - -1.661172900E-11, 1.207126300E+04, 2.153250700E+01, - - - - 6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09, - -9.676938400E-13, 1.129720500E+04, -2.747565400E+00, - - - - - - - Si:2 - - - - 2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09, - -2.787368900E-12, 6.987073800E+04, 9.278950300E+00, - - - - 4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10, - -2.516111100E-14, 6.969470700E+04, 3.862736600E+00, - - - - - - - Si:3 - - - - 4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08, - -2.783287500E-12, 7.476632400E+04, 3.442167100E+00, - - - - 7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12, - -2.567083700E-15, 7.414669900E+04, -1.036527400E+01, - - - - - - - - - SIH4 + H [=] SIH3 + H2 - - - 7.800000E+14 - 0 - 2260.000000 - - - SIH4:1 H:1 - H2:1 SIH3:1 - - - - - SIH4 + M [=] SIH3 + H + M - - - 3.910000E+15 - 0 - 89356.000000 - - - SIH4:1 - H:1 SIH3:1 - - - - - SIH3 + H [=] SIH2 + H2 - - - 7.800000E+14 - 0 - 2260.000000 - - - H:1 SIH3:1 - H2:1 SIH2:1 - - - - - SI + SI + M [=] SI2 + M - - - 2.470000E+16 - 0 - 1178.000000 - - - SI:2 - SI2:1 - - - - - SIH4 + SIH2 [=] H3SISIH + H2 - - - 1.300000E+13 - 0 - 0.000000 - - - SIH4:1 SIH2:1 - H2:1 H3SISIH:1 - - - - - SIH + H2 [=] SIH2 + H - - - 4.800000E+14 - 0 - 23.640000 - - - H2:1 SIH:1 - H:1 SIH2:1 - - - - - SIH + SIH4 [=] H3SISIH + H - - - 1.600000E+14 - 0 - 0.000000 - - - SIH4:1 SIH:1 - H:1 H3SISIH:1 - - - - - SI + H2 [=] SIH + H - - - 1.500000E+15 - 0 - 31.800000 - - - H2:1 SI:1 - H:1 SIH:1 - - - - - SIH4 (+ M) [=] SIH2 + H2 (+ M) - - - 3.119000E+09 - 1.669 - 54710.000000 - - - 5.214000E+29 - -3.5449999999999999 - 57550.000000 - - SI2H6:4 SIH4:4 - -0.4984 888.3 209.4 2760 - - SIH4:1 - H2:1 SIH2:1 - - - - - H3SISIH (+ M) [=] H2SISIH2 (+ M) - - - 2.540000E+13 - -0.22389999999999999 - 5381.000000 - - - 1.099000E+33 - -5.7649999999999997 - 9152.000000 - - SI2H6:4 SIH4:4 - -0.4202 214.5 103 136.3 - - H3SISIH:1 - H2SISIH2:1 - - - - - SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M) - - - 3.730000E+12 - 0.99199999999999999 - 50850.000000 - - - 4.360000E+76 - -17.260000000000002 - 59303.000000 - - SI2H6:4 SIH4:4 - 0.4157 365.3 3102 9.724 - - SI3H8:1 - SIH4:1 H3SISIH:1 - - - - - SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M) - - - 6.970000E+12 - 0.96909999999999996 - 52677.000000 - - - 1.730000E+69 - -15.07 - 60491.000000 - - SI2H6:4 SIH4:4 - -3.47e-05 442 2412 128.3 - - SI3H8:1 - SI2H6:1 SIH2:1 - - - - - SI2H6 (+ M) [=] H2 + H3SISIH (+ M) - - - 9.086000E+09 - 1.8340000000000001 - 54197.000000 - - - 1.945000E+44 - -7.7720000000000002 - 59023.000000 - - SI2H6:4 SIH4:4 - -0.1224 793.3 2400 11.39 - - SI2H6:1 - H2:1 H3SISIH:1 - - - - - SI2H6 (+ M) [=] SIH4 + SIH2 (+ M) - - - 1.810000E+10 - 1.7470000000000001 - 50203.000000 - - - 5.090000E+53 - -10.369999999999999 - 56034.000000 - - SI2H6:4 SIH4:4 - 4.375e-05 438.5 2726 438.2 - - SI2H6:1 - SIH4:1 SIH2:1 - - - diff --git a/tools/Makefile.in b/tools/Makefile.in index 67a5587c0..bb4fae416 100644 --- a/tools/Makefile.in +++ b/tools/Makefile.in @@ -5,7 +5,7 @@ # all: kernel -install: templates-install +install: templates-install apps-install kernel: cd src; @MAKE@ @@ -13,7 +13,7 @@ kernel: apps-install: @INSTALL@ -d @prefix@/bin - @INSTALL@ ../bin/ck2ctml @prefix@/bin + @INSTALL@ ../bin/ck2cti @prefix@/bin clean: $(RM) *.*~ diff --git a/tools/src/Makefile.in b/tools/src/Makefile.in index a58fe6bbc..2caa63a0d 100755 --- a/tools/src/Makefile.in +++ b/tools/src/Makefile.in @@ -20,11 +20,7 @@ CANTERALIB_DEP = @buildlib@/libcantera.a \ .cpp.o: @CXX@ -c $< @DEFS@ $(INCDIR) @CXXFLAGS@ $(CXX_FLAGS) -all: $(BINDIR)/ck2ctml $(BINDIR)/cti2ctml $(BINDIR)/ck2cti - -$(BINDIR)/ck2ctml: ck2ctml.o $(CONVLIB_DEP) $(CANTERALIB_DEP) - @CXX@ -o $(BINDIR)/ck2ctml ck2ctml.o $(LCXX_FLAGS) -lconverters $(LOCAL_LIBS) \ - $(LCXX_END_LIBS) +all: $(BINDIR)/cti2ctml $(BINDIR)/ck2cti $(BINDIR)/ck2cti: ck2cti.o $(CONVLIB_DEP) $(CANTERALIB_DEP) @CXX@ -o $(BINDIR)/ck2cti ck2cti.o $(LCXX_FLAGS) -lconverters $(LOCAL_LIBS) \