How to train model including solid-liquid interface in tribochemistry？

[murankeji]

Dear all,

Currently, I am plan to use DeepMD to study tribochemistry. Typically, the model in tribochemistry involving a slab of lubricant confined between two atomistic wall. I'm not sure whether DeePMD can achieve my goal? If it can, I may need some general advice for training the model.
Any discussions and suggestions are truly appreciated!

Thanks

Luyao

[jameswind]

Sounds like a big project. Do you know any references that use molecular dynamics to study tribochemistry? How many atoms would need to be simulated?

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On Mon, Sep 20, 2021 at 9:57 AM murankeji ***@***.***> wrote: Dear all, Currently, I am plan to use DeepMD to study tribochemistry. Typically, the model in tribochemistry involving a slab of lubricant confined between two atomistic wall. I'm not sure whether DeePMD can achieve my goal? If it can, I may need some general advice for training the model. Any discussions and suggestions are truly appreciated! Thanks Luyao — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#1161>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AEJ6DCZ6K74PH7FSQUFJZRTUC2IHLANCNFSM5EK7FGJQ> . Triage notifications on the go with GitHub Mobile for iOS <https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675> or Android <https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub>.

[murankeji]

Thank you for your reply. Yes, There are some literatures about tribochemistry using reaxff force field and LAMMPS. Attached is an exmple of simulation model from work by Mohammadtabar et al. (Heat-, Load-, and Shear-Driven Reactions of Di-tert-butyl Disulfide on Fe(100), https://doi.org/10.1021/acs.jpcc.9b05068). According to my experience, I think a typical model should include 10000 atoms.

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[murankeji]

As far as I know, DeePMD was used to study homogeneous systems and their bulk properties. As to system involving interface, e.g. tribochemistry or wetting , I'm not sure how to prepare the training set. Is it similar to homogeneous system, like a box of water?

[amcadmus]

Not really, plz refer to for example https://doi.org/10.1039/C9SC05116C

[murankeji]

amcadmus, thank you very much! It's very helpful. I will read this paper carefully.

[jameswind]

There seem to be more and more works doing inhomogeneous systems. For example, you may take a look at this one ( https://pubs.rsc.org/en/content/articlehtml/2020/sc/c9sc05116c), or this one (https://www.science.org/doi/abs/10.1126/science.abd7716), which are studied by DeePMD simulations.

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On Tue, Sep 21, 2021 at 9:22 AM murankeji ***@***.***> wrote: As far as I know, DeePMD was used to study homogeneous systems and their bulk properties. As to system involving interface, e.g. tribochemistry or wetting , I'm not sure how to prepare the training set. Is it similar to homogeneous system, like a box of water? — You are receiving this because you commented. Reply to this email directly, view it on GitHub <#1161 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AEJ6DCZCDQARIMQT65JMH5TUC7M4BANCNFSM5EK7FGJQ> . Triage notifications on the go with GitHub Mobile for iOS <https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675> or Android <https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub>.

[murankeji]

Great! Thank you! I'm more confident to study tribochemistry using DeepMD.