Coverage-dependent thermochemistry for catalysis#2646

Open

12Chao wants to merge 30 commits intoReactionMechanismGenerator:mainfrom 12Chao:cov_dep_therm

+734-67

Commits on Oct 19, 2024

Add thermodynamic coverage dependent models in surface reactor
12Chao
committed
add thermo coverage dependence instance while reading the file
12Chao
committed
add import copy package
12Chao
committed
add the instances for thermo coverage dependence
12Chao
committed
add polynomial thermodynamic coverage model to Wilhoit, NASA, and thermodata
12Chao
committed
declare _thermo_coverage_dependence in the pxd files
12Chao
committed
fix the typos, and add the missing import command line
12Chao
committed
Add thermo_coverage_dependence as new property to NASA
12Chao
committed
Move thermo_coverage_dependence from NASAPolynomial to NASA
12Chao
committed
Add unit test for coverage dependent thermodynamics in RMG thermo classes
12Chao
committed
check thermo_coverage_dependence is not empty
12Chao
committed
Fix the bug for calculating thermo coverage dependent correct values
12Chao
committed
add a big matrix for species Gibbs free energy corrections
12Chao
committed
correct Gibbs free energy for each species based on its 3-parameter polynomial thermo coverage depedent model
12Chao
committed
use stoichiometric matrix to calculate the correct value for Keq
12Chao
committed
Add unit tests for thermo coverage dependent models in surface solver tests
12Chao
committed
use isomorphic check to check if thermo coverage dependent species are in the model
12Chao
committed
delete unused instances
12Chao
committed
Add solver unit test for thermodynamic coverage dependent models
12Chao
committed
save thermo coverage dependent models as numpy arrays instead a list of rmg quantities
12Chao
committed
create a subclass of numpy array overriding __repr__ method
12Chao
committed
create thermo coverage dep polynomial model in numpy array class with new __repr__ method
12Chao
committed
use adjacency list as the key of thermo cov dep models
12Chao
committed
adjust the method to read data from numpy arrays instead list
12Chao
committed
Write thermo coverage dependent data to Cantera yaml file
12Chao
committed
Use chemkin strings instead of labels when writing to yaml files
12Chao
committed
Write the thermo coverage dependent data to yaml files in right format
12Chao
committed
Add thermo_coverag_dependence as an instance for class RMG
12Chao
committed
fix the bug that the coverage kinetics cannot be written to chemkin
12Chao
committed
write data as RMG object instead of floats to keep the units consistent
12Chao
committed

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

Coverage-dependent thermochemistry for catalysis#2646

Commits on Oct 19, 2024

Add thermodynamic coverage dependent models in surface reactor

add thermo coverage dependence instance while reading the file

add import copy package

add the instances for thermo coverage dependence

add polynomial thermodynamic coverage model to Wilhoit, NASA, and thermodata

declare _thermo_coverage_dependence in the pxd files

fix the typos, and add the missing import command line

Add thermo_coverage_dependence as new property to NASA

Move thermo_coverage_dependence from NASAPolynomial to NASA

Add unit test for coverage dependent thermodynamics in RMG thermo classes

check thermo_coverage_dependence is not empty

Fix the bug for calculating thermo coverage dependent correct values

add a big matrix for species Gibbs free energy corrections

correct Gibbs free energy for each species based on its 3-parameter polynomial thermo coverage depedent model

use stoichiometric matrix to calculate the correct value for Keq

Add unit tests for thermo coverage dependent models in surface solver tests

use isomorphic check to check if thermo coverage dependent species are in the model

delete unused instances

Add solver unit test for thermodynamic coverage dependent models

save thermo coverage dependent models as numpy arrays instead a list of rmg quantities

create a subclass of numpy array overriding repr method

create thermo coverage dep polynomial model in numpy array class with new repr method

use adjacency list as the key of thermo cov dep models

adjust the method to read data from numpy arrays instead list

Write thermo coverage dependent data to Cantera yaml file

Use chemkin strings instead of labels when writing to yaml files

Write the thermo coverage dependent data to yaml files in right format

Add thermo_coverag_dependence as an instance for class RMG

fix the bug that the coverage kinetics cannot be written to chemkin

write data as RMG object instead of floats to keep the units consistent