POTENTIAL FOR INTERACTION BETWEEN TiO2 and HYDROGEN (H2)

LAMMPS LAMMPS Beginners
1

Dear LAMMPS users

I am trying to simulate the interaction between TiO2 nanoparticles and molecular hydrogen (H2) at normal temperature (300k), is there a potential in LAMMPS that makes the modeling easier and more realistic? Or should I simply use the Lennard Jones values of each element and calculate with the Lorentz-Berthelot mixing function to identify the cross parameter that is used to identify the pair coefficient of various atoms, where each particle is named i and j.

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If there is any suggested literature, it is welcome.

Sincerely

Eduardo

2

A Lennard-Jones potential is most certainly not suitable for modeling oxides, specifically ones like TiO2 which have some covalent component in their interactions.

You would need something like ReaxFF or COMB/COMB3 which allow for complex interactions with non-bonded, coulomb and covalent components and charge equilibration. Whether suitable parameterizations for your specific system and thermodynamic conditions exist is something that can be found out with a search of the published literature.