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Re: [lammps-users] Reg: LJ parameters for two same atom in different phase
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Re: [lammps-users] Reg: LJ parameters for two same atom in different phase

From: Steve Plimpton <sjplimp@...24...>
Date: Mon, 24 Jul 2017 08:23:43 -0600

That's a literature Q, not really a LAMMPS Q.


On Sat, Jul 22, 2017 at 4:31 AM, Zeeshan Ahmed <zeeshan.ahmed@...5589...> wrote:
Dear All,

I have build a system which has alumina (AL2O'3) spherical nanoparticle surrounded by carbon dioxide (CO2) gas. So, there are 4 atom types (i.e. Al, O', C and O). So, I have to give a total of 10 pair coefficient in the LAMMPS. The Al-Al, Al-O' and O'-O' pair coefficient were considered under Vashsitha potential. The remaining 7 are defined by LJ potential.

My query is : 1) Is the  interaction potential parameters of Carbon - Oxygen with other Carbon dioxide molecule differs from C-O' interaction, when this oxygen is from alumina.

2) Similarly, is the O-O LJ interaction differs from O-O' lj interaction.

If yes how can I proceed in finding those potentials. Thanks! 

Zeeshan Ahmed
PhD Student (Mechanical Engineering)

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