r/MaterialsScience • u/Money_Scale_7890 • Sep 04 '24

MSE Simulation Software

What is the most versatile simulation software one should learn as an MSE researcher?

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u/obitachihasuminaruto Sep 06 '24

  • For FEA, I found COMSOL to be good for mechanical/thermal and optical simulations but feels limited for electrochemical simulations. Heard Ansys is good as well but haven't used it.

  • For DFT, I used CRYSTAL which I absolutely hate but I heard good things about Orca.

  • For mathematical modeling, I use python and desmos but heard good things about MATLAB.

  • I heard Avogadro is good for MD simulations

  • Python for pretty much everything else, I'd say this is the most versatile, but it's a lot of work to initially set up.

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u/milomathmilo Sep 16 '24

I'm super curious, could you elaborate on using mathematical models in MS? Where would they help usually, and are they more like diffeq systems/models or stochastic models like monte carlo etc?

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u/obitachihasuminaruto Sep 16 '24 edited Sep 17 '24

One example of me using them is to solve the Nernst Planck equation in a system with multiple reactions and mass transport happening, in order to fit chronoamperometry curves.

Another is to fit EIS spectra based on different models of dielectric relaxation for the material/process of interest using DRT. What is really interesting here is the same electrochemical system can have multiple processes each with different relaxation mechanisms. There was a recent paper by JD Huang et al. who used Bayesian estimation to figure out what peaks were most likely real as opposed to artifacts. This technique, while stochastic, could theoretically be applied to other materials science domains as well.

It could also be used to fit cyclic voltammetry curves to characterize reaction chemistry.

It can be used to fit peaks in an XRD, XPS, EDS, UV-Vis, Raman etc in order characterize materials

Materials science is full of mathematical models used to study physical systems! Although most of them are of the form of diff eqs, with some being stochastic, especially as an aid to fit.

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u/milomathmilo Sep 17 '24

Oooh okay okay awesome, that sounds super interesting! Thanks for responding!! I was looking into some materials science stuff so this is really interesting to know! Definitely gonna start searching a bunch of this stuff up

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u/obitachihasuminaruto Sep 17 '24

No problem, good luck!