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Re: [lammps-users] Force field for chemical reactions
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Re: [lammps-users] Force field for chemical reactions

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 15 Dec 2017 17:41:59 -0500

On Fri, Dec 15, 2017 at 1:08 PM, Amir Hossein Saeedi via lammps-users <> wrote:

Hi All

Is it possible to simulate chemical reactions in LAMMPS?


I've not seen such capabilities ever. But, I've heard of some reaction force fields.

​there are several ways to realize chemical reactions in LAMMPS which are suitable for different use cases.

In brief, I aim to simulate processes such as salt dissolution/precipitation, or fuel combustion.

​you are approaching the issue from the wrong end. the way to go about this is to first do a thorough review of relevant literature.
once you find publications describing in sufficient detail the workflow for something that is sufficiently similar to what you want to do, you can look up what kind of force field and other tools you need and then start by reproducing those publications and then advancing to the project of your desire.

dissolving and precipitating salts are actually not considered chemical reactions and have other challenges due to length and time scales.
fuel combustion has indeed be done and is a well known early use case for reactive force fields.



With Kind Regards

Saeedi Dehaghani Amir Hossein
Assistant Professor 
Department of Petroleum Engineering
Faculty of Chemical Engineering
Tarbiat Modares University
Address: Tarbiat Modares University, Jalal Ale Ahmad Highway, Gisha Bridge, Tehran, Iran
Mob: +98-9122892230
Tel: +98 21 82883350
Fax: +98 21 82883350

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.