A question regarding hybrid pair potential (class2 and lj/cut/coul/long)--interaction between unlike atoms of different molecule types

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1

Dear all,

I have a system consisting of a carbon nano particle (CNP) and water.
I want to use class2 pair potential for CNP (9-6 LJ) and TIP3P model
for water which is 6-12 LJ. I have a doubt regarding potential
between unlike atoms those belong to different molecules (I mean pair
potential between atoms in CNP and atoms in water).
Will it be okay to use usual mixing rules (Lorentz-Berthelot mixing
rules)? How these two unlike atoms will interact? by 9-6 LJ or 6-12
LJ?

Did anybody come across this? Please sugggest me a solution.

I would appreciate your kind suggestions.

  Thanks in advance.

with regards
Srinivas

2

Dear all,

I have a system consisting of a carbon nano particle (CNP) and water.
I want to use class2 pair potential for CNP (9-6 LJ) and TIP3P model
for water which is 6-12 LJ. I have a doubt regarding potential
between unlike atoms those belong to different molecules (I mean pair
potential between atoms in CNP and atoms in water).
Will it be okay to use usual mixing rules (Lorentz-Berthelot mixing

you cannot use mixing, since you have different powers
in the potential terms.

rules)? How these two unlike atoms will interact? by 9-6 LJ or 6-12
LJ?

you should look for a potential (or parameterize one) that
fits these types of interactions. not sure which is the more
suitable form. could be yet another one. have you checked
the literature? that is where i would look first.

axel.