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Python scripts to perform electrochemistry simulations.

Home Page: https://softpotato.xyz/

License: GNU General Public License v3.0

Python 100.00%
electrochemsitry simulations

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echemsimulations's Issues

RK4 is too slow, vectorize

The way is implemented makes the code run slower than FD. It needs to be re written in matrix form as a system of ODEs. In each time step, RK4 will compute the concentration array for that time.

RK4 / FD accuracy in EC mechanism

The CVs do not agree between algorithms. In an EC mechanism, the effect of the chemical step is seen at k = 1e-1 s^-1, while in RK4 it needs k = 1e2. Both with the same ks = 1e8 cm/s. I don't know if this is an issue with the algorithms themselves or if I made a mistake in one of the codes. I need to validate this with a commercial simulator.

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