Recent electrochemistry developments#274

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rwest wants to merge 22 commits intomainfrom

echem

Commits on Jul 15, 2025

include electronchange in reaction reconstruction in phase

mjohnson541
authored and
rwest
committed
add Marcus kinetics type and allow dGrxn dependence of kinetics

mjohnson541
authored and
rwest
committed
handle dGrxn and d dependence of reactions in interfaces and phase calculations

mjohnson541
authored and
rwest
committed
fix getKc call in ReactiveInternalInterface

mjohnson541
authored and
rwest
committed
adapt Domains to dGrxn and d dependence of forward rate coefficient calculations

mjohnson541
authored and
rwest
committed
add a Marcus reaction to the ORR.rms mechanism for testing

mjohnson541
authored and
rwest
committed
Added reference potential to Arrheniusq

ssun30
authored and
rwest
committed
Fixed interfaces not setting phi correctly

ssun30
authored and
rwest
committed
Parser uses RMG if RDKit fails to get structure

ssun30
authored and
rwest
committed
add phi and d to newer domains

mjohnson541
authored and
rwest
committed
phase electron change fixes

mjohnson541
authored and
rwest
committed
missing domain tweaks for phi/d

mjohnson541
authored and
rwest
committed
fix FragmentBasedReactiveFilmGrowthInterfaceConstantT interface

mjohnson541
authored and
rwest
committed
Added default values for wr/wp for Marcus Kinetics

ssun30
authored and
rwest
committed
Changed variable naming in TestReactors

ssun30
authored and
rwest
committed
Fixed typos

mjohnson541
authored and
rwest
committed
loosen solver tolerances for some tests

ssun30
authored and
rwest
committed
TEMP: added checks to restrict barrier height

ssun30
authored and
rwest
committed
add ConstantReservoirDiffusion interface

authored and
rwest
committed
add ConstantReservoirDiffusion to derivative calculation

mjohnson541
authored and
rwest
committed
add ConstantReservoirDiffusion to Jacobian calculation

mjohnson541
authored and
rwest
committed

Commits on Oct 28, 2025

[Plotting] Fixed an issue with getfluxdiagrams
ssun30
committed

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Recent electrochemistry developments#274

Recent electrochemistry developments#274
rwest wants to merge 22 commits intomainfrom
echem

Commits on Jul 15, 2025

include electronchange in reaction reconstruction in phase

add Marcus kinetics type and allow dGrxn dependence of kinetics

handle dGrxn and d dependence of reactions in interfaces and phase calculations

fix getKc call in ReactiveInternalInterface

adapt Domains to dGrxn and d dependence of forward rate coefficient calculations

add a Marcus reaction to the ORR.rms mechanism for testing

Added reference potential to Arrheniusq

Fixed interfaces not setting phi correctly

Parser uses RMG if RDKit fails to get structure

add phi and d to newer domains

phase electron change fixes

missing domain tweaks for phi/d

fix FragmentBasedReactiveFilmGrowthInterfaceConstantT interface

Added default values for wr/wp for Marcus Kinetics

Changed variable naming in TestReactors

Fixed typos

loosen solver tolerances for some tests

TEMP: added checks to restrict barrier height

add ConstantReservoirDiffusion interface

add ConstantReservoirDiffusion to derivative calculation

add ConstantReservoirDiffusion to Jacobian calculation

Commits on Oct 28, 2025

[Plotting] Fixed an issue with getfluxdiagrams

Recent electrochemistry developments#274rwest wants to merge 22 commits intomainReactionMechanismGenerator/ReactionMechanismSimulator.jl:mainfrom echemReactionMechanismGenerator/ReactionMechanismSimulator.jl:echemCopy head branch name to clipboard

Commits

Commits on Jul 15, 2025

Commits on Oct 28, 2025

Recent electrochemistry developments#274
rwest wants to merge 22 commits intomainfrom
echem