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Re: [lammps-users] Regarding interaction energy between copper and carbon dioxide
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Re: [lammps-users] Regarding interaction energy between copper and carbon dioxide


From: "Sridhar,S Arun Srikant" <ss3763@...1685...>
Date: Sat, 1 Jul 2017 12:33:39 +0000

Hi zeeshan

The pair wise interactions are based on atom types.
It is up to you to decide whether carbon and oxygen in each molecule should have the same type or not

Hope this helps

Arun



From: Zeeshan Ahmed <zeeshan.ahmed@...5589...>
Sent: Saturday, July 1, 2017 4:37:56 AM
To: LAMMPS Users Mailing List
Subject: [lammps-users] Regarding interaction energy between copper and carbon dioxide
 
Dear All,

I am trying to find the interaction energy between copper and carbon dioxide. There are many mixing rules available for that like LB mixing rule. But the problem with LB mixing rule is that it sometimes overestimates the potential parameters. So, to verify that I did find energy interaction between copper and carbon dioxide molecule. 

But in the lammps data file I have to give interaction parameters separately like (C-O, Cu-C and Cu-O interactions). Do the Carbon and oxygen interactions are different with copper when they are in a molecule? Or are they same  if I calculate Cu-C, Cu-O and C-O interactions separately? Any kind of help is appreciable. Thanks
 
Regards,
Zeeshan Ahmed
PhD Student (Mechanical Engineering)