diff --git a/0.org/CH3CO b/0.org/CH3CO deleted file mode 100644 index 3bb76e1..0000000 --- a/0.org/CH3CO +++ /dev/null @@ -1,73 +0,0 @@ -/*--------------------------------*- C++ -*----------------------------------*\ -| ========= | | -| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox | -| \\ / O peration | Version: 2.4.x | -| \\ / A nd | Web: www.OpenFOAM.org | -| \\/ M anipulation | | -\*---------------------------------------------------------------------------*/ -FoamFile -{ - version 2.0; - format ascii; - class volScalarField; - location "1.00003"; - object CH3CO; -} -// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - -dimensions [0 0 0 0 0 0 0]; - -internalField uniform 0; - -boundaryField -{ - nzLow - { - type inletOutlet; - phi phi.CH3CO; - inletValue uniform 0; - value uniform 0; - } - nzUpp - { - type inletOutlet; - phi phi.CH3CO; - inletValue uniform 0; - value uniform 0; - } - coLow - { - type inletOutlet; - phi phi.CH3CO; - inletValue uniform 0; - value uniform 0; - } - coUpp - { - type inletOutlet; - phi phi.CH3CO; - inletValue uniform 0; - value uniform 0; - } - outlet - { - type inletOutlet; - inletValue uniform 0; - value uniform 0; - } - front - { - type wedge; - } - back - { - type wedge; - } - axis - { - type empty; - } -} - - -// ************************************************************************* // diff --git a/cantera-transport.cti b/cantera-transport.cti index b01000e..cdd0d6d 100644 --- a/cantera-transport.cti +++ b/cantera-transport.cti @@ -1004,18 +1004,19 @@ species(name=u'CO3-', species(name=u'CHO2-', atoms='H:1 C:1 E:1 O:2', thermo=(NASA([298.15, 1000.00], - [-3.01936623E+01, 2.54607495E-01, -6.43484728E-04, - 6.92943698E-07, -2.65871657E-10, -5.36791044E+04, - 1.47958586E+02]), - NASA([1000.00, 5000.00], - [ 5.97791811E+00, 3.24247847E-03, -1.46666291E-06, - 2.91808902E-10, -2.10704956E-14, -5.81813435E+04, - -7.12854015E+00])), + [ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05, + -2.37910014E-08, 8.54664245E-12, -5.79368089E+04, + 8.87310001E+00]), + NASA([1000.00, 6000.00], + [ 4.64053354E+00, 5.14243825E-03, -1.93660556E-06, + 3.22416463E-10, -1.97122674E-14, -5.87433109E+04, + 6.51021976E-01])), transport=gas_transport(geom='nonlinear', diam=3.763, well_depth=244.0, polar=2.65, - rot_relax=2.1)) + rot_relax=2.1), + note=u'FormyloxyT01/07') species(name=u'O-', atoms='E:1 O:1', @@ -1027,7 +1028,7 @@ species(name=u'O-', [ 2.54474868E+00, -4.66695419E-05, 1.84912310E-08, -3.18159131E-12, 1.98962894E-16, 1.14822713E+04, 4.52131018E+00])), - transport=gas_transport(geom='atom', + transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note=u'RUS89') diff --git a/constant/gri/grimech30.cti b/constant/gri/grimech30.cti index b01000e..cdd0d6d 100644 --- a/constant/gri/grimech30.cti +++ b/constant/gri/grimech30.cti @@ -1004,18 +1004,19 @@ species(name=u'CO3-', species(name=u'CHO2-', atoms='H:1 C:1 E:1 O:2', thermo=(NASA([298.15, 1000.00], - [-3.01936623E+01, 2.54607495E-01, -6.43484728E-04, - 6.92943698E-07, -2.65871657E-10, -5.36791044E+04, - 1.47958586E+02]), - NASA([1000.00, 5000.00], - [ 5.97791811E+00, 3.24247847E-03, -1.46666291E-06, - 2.91808902E-10, -2.10704956E-14, -5.81813435E+04, - -7.12854015E+00])), + [ 3.48845650E+00, -2.91890924E-04, 2.01968637E-05, + -2.37910014E-08, 8.54664245E-12, -5.79368089E+04, + 8.87310001E+00]), + NASA([1000.00, 6000.00], + [ 4.64053354E+00, 5.14243825E-03, -1.93660556E-06, + 3.22416463E-10, -1.97122674E-14, -5.87433109E+04, + 6.51021976E-01])), transport=gas_transport(geom='nonlinear', diam=3.763, well_depth=244.0, polar=2.65, - rot_relax=2.1)) + rot_relax=2.1), + note=u'FormyloxyT01/07') species(name=u'O-', atoms='E:1 O:1', @@ -1027,7 +1028,7 @@ species(name=u'O-', [ 2.54474868E+00, -4.66695419E-05, 1.84912310E-08, -3.18159131E-12, 1.98962894E-16, 1.14822713E+04, 4.52131018E+00])), - transport=gas_transport(geom='atom', + transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note=u'RUS89') diff --git a/constant/gri/thermo30.dat b/constant/gri/thermo30.dat index a6bfb14..e2c9c91 100644 --- a/constant/gri/thermo30.dat +++ b/constant/gri/thermo30.dat @@ -247,10 +247,10 @@ CO3- C 1O 3E 1 G 150.00 3500.00 339.08 1 0.94085556E+00 0.19045372E-01-0.17014037E-04 0.70874622E-08-0.11350500E-11 2 -0.75559146E+05 0.19220308E+02 0.49033350E+01-0.16993906E-01 0.10239114E-03 3 -0.16353731E-06 0.88205784E-10-0.75898841E+05 0.34119054E+01 4 -CHO2- H 1C 1O 2E 1G 298.150 5000.00 1000. 1 - 5.97791811E+00 3.24247847E-03-1.46666291E-06 2.91808902E-10-2.10704956E-14 2 --5.81813435E+04-7.12854015E+00-3.01936623E+01 2.54607495E-01-6.43484728E-04 3 - 6.92943698E-07-2.65871657E-10-5.36791044E+04 1.47958586E+02 4 +CHO2- Formyloxy T01/07C 1.H 1.O 2.E 1.G 298.150 6000.000 1000. 1 + 4.64053354E+00 5.14243825E-03-1.93660556E-06 3.22416463E-10-1.97122674E-14 2 +-5.87433109E+04 6.51021976E-01 3.48845650E+00-2.91890924E-04 2.01968637E-05 3 +-2.37910014E-08 8.54664245E-12-5.79368089E+04 8.87310001E+00 4 O- RUS 89O 1E 1 G 298.150 6000.00 1000. 1 2.54474868E+00-4.66695419E-05 1.84912310E-08-3.18159131E-12 1.98962894E-16 2 1.14822713E+04 4.52131018E+00 2.90805921E+00-1.69804907E-03 2.98069956E-06 3 diff --git a/constant/gri/transport.dat b/constant/gri/transport.dat index 505d90c..c9f0ec7 100644 --- a/constant/gri/transport.dat +++ b/constant/gri/transport.dat @@ -113,7 +113,7 @@ HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX E- 0 498.000 3.590 0.000 0.000 0.000 ! DUMMY O2- 1 107.400 3.458 0.000 1.600 3.800 ! APPROX to O2 OH- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to OH -O- 0 80.000 2.750 0.000 0.000 0.000 ! APPROX to O +O- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to O C2H3O+ 2 224.700 4.162 0.000 0.000 1.000 ! APPROX to C2H2OH CH5O+ 2 417 3.69 1.7 0 2 ! APPROX to CH4O CO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho