Xyce
6.1
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Rate constant calculator for a irreversible two-species complexing reaction. More...
#include <N_DEV_RateConstantCalculators.h>
Public Member Functions | |
ComplexRateCalculator (std::vector< Specie > &VariableSpecies, std::vector< Specie > &ConstantSpecies, std::vector< std::pair< int, double > > &Reactants, double C0, double t0, double x0) | |
ComplexRateCalculator (ComplexRateCalculator &right) | |
virtual ComplexRateCalculator * | Clone () |
create a copy of this calculator More... | |
virtual double | computeRateConstant (double T) |
return rate constant at given temperature More... | |
virtual double | computeRateConstant (double T, std::vector< double > &concs, std::vector< double > &constant_vec) |
virtual double | rateConstantScaleFactor () |
return current scale factor for rate constant More... | |
virtual void | setScaleFactors (double iC0, double t0, double x0) |
set concentration, time, and space scale factors (space scale factor is currently unused by any calculator) More... | |
virtual CalcType | calcType () |
return the type of this calculator More... | |
virtual void | setBulkMaterial (std::string material) |
virtual bool | isBulkMaterialSet () |
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RateCalculator () | |
RateCalculator (RateCalculator &right) | |
virtual | ~RateCalculator () |
Public Attributes | |
std::string | myReactionName |
Private Attributes | |
Specie * | Specie1 |
Specie * | Specie2 |
double | reaction_distance_factor |
bool | Tdep |
double | rk0 |
bool | coulombAttraction |
double | chargeNumberProduct |
double | classC0 |
Additional Inherited Members | |
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bool | bulkMaterialSet |
std::string | bulkMaterial |
Rate constant calculator for a irreversible two-species complexing reaction.
These are reactions of the form A+B->AB. There must be two separate species on the reactants side, or one specie with a stoichiometric coefficient of exactly 2.0.
The rate constant formula depends on the product of the charge states of the two species, which we will call .
Note that the diffusion coefficients of species are temperature dependent.
Definition at line 239 of file N_DEV_RateConstantCalculators.h.
Xyce::Device::ComplexRateCalculator::ComplexRateCalculator | ( | std::vector< Specie > & | VariableSpecies, |
std::vector< Specie > & | ConstantSpecies, | ||
std::vector< std::pair< int, double > > & | Reactants, | ||
double | C0, | ||
double | t0, | ||
double | x0 | ||
) |
Definition at line 442 of file N_DEV_RateConstantCalculators.C.
Xyce::Device::ComplexRateCalculator::ComplexRateCalculator | ( | ComplexRateCalculator & | right | ) |
Definition at line 530 of file N_DEV_RateConstantCalculators.C.
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inlinevirtual |
return the type of this calculator
Implements Xyce::Device::RateCalculator.
Definition at line 254 of file N_DEV_RateConstantCalculators.h.
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create a copy of this calculator
Implements Xyce::Device::RateCalculator.
Definition at line 550 of file N_DEV_RateConstantCalculators.C.
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return rate constant at given temperature
Implements Xyce::Device::RateCalculator.
Definition at line 563 of file N_DEV_RateConstantCalculators.C.
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Implements Xyce::Device::RateCalculator.
Definition at line 593 of file N_DEV_RateConstantCalculators.C.
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inlinevirtual |
Implements Xyce::Device::RateCalculator.
Definition at line 256 of file N_DEV_RateConstantCalculators.h.
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return current scale factor for rate constant
Implements Xyce::Device::RateCalculator.
Definition at line 622 of file N_DEV_RateConstantCalculators.C.
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inlinevirtual |
Implements Xyce::Device::RateCalculator.
Definition at line 255 of file N_DEV_RateConstantCalculators.h.
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inlinevirtual |
set concentration, time, and space scale factors (space scale factor is currently unused by any calculator)
Implements Xyce::Device::RateCalculator.
Definition at line 252 of file N_DEV_RateConstantCalculators.h.
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private |
Definition at line 265 of file N_DEV_RateConstantCalculators.h.
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Definition at line 266 of file N_DEV_RateConstantCalculators.h.
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Definition at line 264 of file N_DEV_RateConstantCalculators.h.
std::string Xyce::Device::ComplexRateCalculator::myReactionName |
Definition at line 256 of file N_DEV_RateConstantCalculators.h.
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Definition at line 261 of file N_DEV_RateConstantCalculators.h.
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Definition at line 263 of file N_DEV_RateConstantCalculators.h.
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Definition at line 260 of file N_DEV_RateConstantCalculators.h.
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Definition at line 260 of file N_DEV_RateConstantCalculators.h.
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Definition at line 262 of file N_DEV_RateConstantCalculators.h.