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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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