Tersoff and lj/cut/coul/long cross interactions

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#1

Hello everyone,

Is there any way I can couple Tersoff and lj/cut/coul/long? I’m trying to model a-Silica/water nanofluid with a-silica modeled by Tersoff and water being modeled by SPC/E (lj/cut/coul/long). But I’m having troubles modeling the cross interactions. Cross interactions could be modeled by lj but there is a problem with Coulombic interaction, because Tersoff is not using any localized charges on the atoms (in Si and O) though I couldn’t find any reference. Any help would be appreciated.

Thank you.

Chamara

#2

You can put whatever charges you want on the atoms modeled by Tersoff, since it will ignore them. However, I would doubt that that is going to be a good model. From what I know, you can use Tersoff for silica only on bulk systems. But this is quite common a system to be simulated, so you should be able to find suitable parameterizations in the published literature.

axel.

#3

Thank you very much Axel, I’m looking into other potentials.

Chamara.