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Molecular dynamics for charged paricles of ionic electrolytes Date: 2015/07/14 08:57 Name: A. Chow Hi, OpenMX developers and users, Recently I am starting some tasks about simulating capacitors with electrolytes. I am considering using OpenMX with it. So I need do Molecular dynamics for charged particles of ionic electrolytes, like KOH. So the main problem is: can I use OpenMX to simulate the ionic particles and then do MD for the system? If I can, could you please brief the steps and some reference for it? Thanks very much. A. Chow

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Re: Molecular dynamics for charged paricles of ionic electrolytes ( No.1 ) Date: 2015/08/06 10:28 Name: T. Ozaki Hi, MD simulations for electrolytes using OpenMX can be found at http://scitation.aip.org/content/aip/journal/jcp/140/24/10.1063/1.4884119 http://scitation.aip.org/content/aip/journal/jcp/136/13/10.1063/1.3698583 https://ecs.confex.com/ecs/228/webprogram/Paper58590.html I guess that you may be able to perform similar calculations. Regards, TO

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