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1

Dear users ,
I have some quesetion about the BKS of SiO2 , how to compute the molecular interaction among SiO2 and H2O ?
the following are the potentials of the sio2 and h2o
pair_coeff 1 1 buck/coul/long 0 0.1 0 #si

pair_coeff 2 2 buck/coul/long 32025.73059 0.3623188 4035.5875 #o

pair_coeff 1 2 buck/coul/long 415158.1815 0.2052124 3079.455355#si-o

pair_coeff 3 3 lj/cut/coul/long 0.1553 3.166 #o

pair_coeff 4 4 lj/cut/coul/long 0.0 0.0 #h

pair_coeff 3 4 lj/cut/coul/long 0.0 0.0 #h-o

I want to know how to set the pair_coeff 1 3(4) parameter , or the pair_coeff 2 3(4) parameter ? Is it also using the mixing rule ? Is the pair_style using LJ/cut ?
Any Suggestions would be greatly appreciated .

Sincere regards

2

Hi, da zhang,

I think you may need to first determine the potential style you want to use for the interaction between silicon and hydrogen.
Please find detailed information on this from literatures.
You already have oxygen interaction with other elements, so you may not need other setting for 2 and 3 because they are the same element.

Best

3

thanks very much , xiao jia . I’ll do as you say