research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[Transport] add dispersion coefficient and quadrupole polarizability

Browse source
This commit is contained in:
BangShiuh 2018-04-15 18:27:07 -04:00 • committed by Ray Speth
parent 4b4128aebd
commit b7e32e4604
7 changed files with 85 additions and 12 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

6
include/cantera/transport/GasTransport.h
View file

@ -478,6 +478,12 @@ protected:
*/
vector_fp m_w_ac;
//! Dispersion coefficient
vector_fp m_disp;
//! Quadrupole polarizability
vector_fp m_quad_polar;
//! Level of verbose printing during initialization
int m_log_level;
};

12
include/cantera/transport/TransportData.h
View file

@ -35,7 +35,8 @@ public:
GasTransportData(const std::string& geometry, double diameter,
double well_depth, double dipole=0.0,
double polarizability=0.0, double rot_relax=0.0,
double acentric=0.0);
double acentric=0.0, double dispersion=0.0,
double quad_polar=0.0);
//! Set the parameters using "customary" units: diameter in Angstroms, well
//! depth in Kelvin, dipole in Debye, and polarizability in Angstroms^3.
@ -43,7 +44,8 @@ public:
void setCustomaryUnits(const std::string& geometry, double diameter,
double well_depth, double dipole=0.0,
double polarizability=0.0, double rot_relax=0.0,
double acentric=0.0);
double acentric=0.0, double dispersion=0.0,
double quad_polar=0.0);
//! Check transport data for invalid parameters such as a geometry
//! inconsistent with the atomic composition, non-positive diameter, or
@ -74,6 +76,12 @@ public:
//! Pitzer's acentric factor [dimensionless]. Default 0.0.
double acentric_factor;
//! dispersion normalized by e^2. [m^5] Default 0.0.
double dispersion_coefficient;
//! quadrupole. Default 0.0.
double quadrupole_polarizability;
};
//! Create a new TransportData object from a 'transport' XML_Node.

6
interfaces/cython/cantera/_cantera.pxd
View file

@ -407,8 +407,8 @@ cdef extern from "cantera/transport/TransportData.h" namespace "Cantera":
cdef cppclass CxxGasTransportData "Cantera::GasTransportData" (CxxTransportData):
CxxGasTransportData()
CxxGasTransportData(string, double, double, double, double, double, double)
void setCustomaryUnits(string, double, double, double, double, double, double)
CxxGasTransportData(string, double, double, double, double, double, double, double, double)
void setCustomaryUnits(string, double, double, double, double, double, double, double, double)
string geometry
double diameter
@ -417,6 +417,8 @@ cdef extern from "cantera/transport/TransportData.h" namespace "Cantera":
double polarizability
double rotational_relaxation
double acentric_factor
double dispersion_coefficient
double quadrupole_polarizability
cdef extern from "cantera/equil/MultiPhase.h" namespace "Cantera":

13
interfaces/cython/cantera/ctml_writer.py
View file

@ -959,7 +959,8 @@ class gas_transport(transport):
"""
def __init__(self, geom,
diam = 0.0, well_depth = 0.0, dipole = 0.0,
polar = 0.0, rot_relax = 0.0, acentric_factor = None):
polar = 0.0, rot_relax = 0.0, acentric_factor = None,
disp_coeff = 0.0, quad_polar = 0.0):
"""
:param geom:
A string specifying the molecular geometry. One of ``atom``,
@ -978,6 +979,12 @@ class gas_transport(transport):
:param w_ac:
Pitzer's acentric factor. Dimensionless.
Default: 0.0
:param disp_coeff:
The dispersion coefficient in A^5
Default: 0.0
:param quad_polar:
The quadrupole polarizability
Default: 0.0
"""
self._geom = geom
self._diam = diam
@ -986,6 +993,8 @@ class gas_transport(transport):
self._polar = polar
self._rot_relax = rot_relax
self._w_ac = acentric_factor
self._disp_coeff = disp_coeff
self._quad_polar = quad_polar
def build(self, t):
#t = s.addChild("transport")
@ -1000,6 +1009,8 @@ class gas_transport(transport):
addFloat(t, "rotRelax", self._rot_relax,'%8.3f')
if self._w_ac is not None:
addFloat(t, "acentric_factor", self._w_ac, '%8.3f')
addFloat(t, "dispersion_coefficient", (self._disp_coeff, 'A5'),'%8.3f')
addFloat(t, "quadrupole_polarizability", (self._quad_polar, 'A5'),'%8.3f')
class rate_expression(object):
pass

26
interfaces/cython/cantera/transport.pyx
View file

@ -30,11 +30,13 @@ cdef class GasTransportData:
"""
def __cinit__(self, geometry='', diameter=-1, well_depth=-1,
dipole=0.0, polarizability=0.0, rotational_relaxation=0.0,
acentric_factor=0.0, *, init=True):
acentric_factor=0.0, dispersion_coefficient=0.0,
quadrupole_polarizability=0.0, *, init=True):
if init:
self._data.reset(new CxxGasTransportData(stringify(geometry),
diameter, well_depth, dipole, polarizability,
rotational_relaxation, acentric_factor))
rotational_relaxation, acentric_factor,
dispersion_coefficient, quadrupole_polarizability))
self.data = <CxxGasTransportData*?>self._data.get()
cdef _assign(self, shared_ptr[CxxTransportData] other):
@ -43,14 +45,16 @@ cdef class GasTransportData:
def set_customary_units(self, geometry, diameter, well_depth, dipole=0.0,
polarizability=0.0, rotational_relaxation=0.0,
acentric_factor=0.0):
acentric_factor=0.0, dispersion_coefficient=0.0,
quadrupole_polarizability=0.0):
"""
Set the parameters using "customary" units: diameter in Angstroms, well
depth in Kelvin, dipole in Debye, and polarizability in Angstroms^3.
These are the units used in in CK-style input files.
"""
self.data.setCustomaryUnits(stringify(geometry), diameter, well_depth,
dipole, polarizability, rotational_relaxation, acentric_factor)
dipole, polarizability, rotational_relaxation, acentric_factor,
dispersion_coefficient, quadrupole_polarizability)
property geometry:
"""
@ -108,6 +112,20 @@ cdef class GasTransportData:
def __set__(self, acentric_factor):
self.data.acentric_factor = acentric_factor
property dispersion_coefficient:
""" Get/Set dispersion coefficient. [m^5] """
def __get__(self):
return self.data.dispersion_coefficient
def __set__(self, dispersion_coefficient):
self.data.dispersion_coefficient = dispersion_coefficient
property quadrupole_polarizability:
""" Get/Set quadrupole polarizability. [m^5] """
def __get__(self):
return self.data.quadrupole_polarizability
def __set__(self, quadrupole_polarizability):
self.data.quadrupole_polarizability = quadrupole_polarizability
cdef class Transport(_SolutionBase):
"""

4
src/transport/GasTransport.cpp
View file

@ -322,6 +322,8 @@ void GasTransport::setupMM()
m_sigma.resize(m_nsp);
m_eps.resize(m_nsp);
m_w_ac.resize(m_nsp);
m_disp.resize(m_nsp, 0.0);
m_quad_polar.resize(m_nsp, 0.0);
const vector_fp& mw = m_thermo->molecularWeights();
getTransportData();
@ -414,6 +416,8 @@ void GasTransport::getTransportData()
m_alpha[k] = sptran->polarizability;
m_zrot[k] = sptran->rotational_relaxation;
m_w_ac[k] = sptran->acentric_factor;
m_disp[k] = sptran->dispersion_coefficient;
m_quad_polar[k] = sptran->quadrupole_polarizability;
}
}

30
src/transport/TransportData.cpp
View file

@ -18,13 +18,16 @@ GasTransportData::GasTransportData()
, polarizability(0.0)
, rotational_relaxation(0.0)
, acentric_factor(0.0)
, dispersion_coefficient(0.0)
, quadrupole_polarizability(0.0)
{
}
GasTransportData::GasTransportData(
const std::string& geometry_,
double diameter_, double well_depth_, double dipole_,
double polarizability_, double rot_relax, double acentric)
double polarizability_, double rot_relax, double acentric,
double dispersion, double quad_polar)
: geometry(geometry_)
, diameter(diameter_)
, well_depth(well_depth_)
@ -32,13 +35,16 @@ GasTransportData::GasTransportData(
, polarizability(polarizability_)
, rotational_relaxation(rot_relax)
, acentric_factor(acentric)
, dispersion_coefficient(dispersion)
, quadrupole_polarizability(quad_polar)
{
}
void GasTransportData::setCustomaryUnits(
const std::string& geometry_,
double diameter_, double well_depth_, double dipole_,
double polarizability_, double rot_relax, double acentric)
double polarizability_, double rot_relax, double acentric,
double dispersion, double quad_polar)
{
geometry = geometry_;
diameter = 1e-10 * diameter_; // convert from Angstroms to m
@ -47,6 +53,8 @@ void GasTransportData::setCustomaryUnits(
polarizability = 1e-30 * polarizability_; // convert from Angstroms^3 to m^3
rotational_relaxation = rot_relax; // pure number
acentric_factor = acentric; // dimensionless
dispersion_coefficient = 1e-50 * dispersion; // convert from Angstroms^5 to m^5
quadrupole_polarizability = 1e-50 * quad_polar; // convert from Angstroms^5 to m^5
}
void GasTransportData::validate(const Species& sp)
@ -105,6 +113,16 @@ void GasTransportData::validate(const Species& sp)
throw CanteraError("GasTransportData::validate",
"negative rotation relaxation number for species '{}'.", sp.name);
}
if (dispersion_coefficient < 0.0) {
throw CanteraError("GasTransportData::validate",
"negative dispersion coefficient for species '{}'.", sp.name);
}
if (quadrupole_polarizability < 0.0) {
throw CanteraError("GasTransportData::validate",
"negative quadrupole polarizability for species '{}'.", sp.name);
}
}
void setupGasTransportData(GasTransportData& tr, const XML_Node& tr_node)
@ -126,8 +144,14 @@ void setupGasTransportData(GasTransportData& tr, const XML_Node& tr_node)
double acentric = 0.0;
getOptionalFloat(tr_node, "acentric_factor", acentric);
double dispersion = 0.0;
getOptionalFloat(tr_node, "dispersion_coefficient", dispersion);
double quad = 0.0;
getOptionalFloat(tr_node, "quadrupole_polarizability", quad);
tr.setCustomaryUnits(geometry, diam, welldepth, dipole, polar,
rot, acentric);
rot, acentric, dispersion, quad);
}
shared_ptr<TransportData> newTransportData(const XML_Node& transport_node)