1. Argon force field revisited: a molecular dynamic study
- Author
-
Méndez-Bermúdez, José Guillermo, Guillén-Escamilla, Iván, Méndez-Maldonado, Gloria Arlette, and Alva-Tamayo, José Abundio Daniel
- Subjects
Condensed Matter - Soft Condensed Matter ,Condensed Matter - Statistical Mechanics - Abstract
We report the improvement of five argon force fields by scaling Lennard-Jones energy ($\epsilon$) and distance ($\sigma$) parameters to reproduce liquid-vapor phase diagram and surface tension simultaneously, with molecular dynamics. Original force fields reproduce only liquid-vapor phase diagram among other properties except surface tension. Results showed that all force fields converge in a nearby region in the $\epsilon$-$\sigma$ phase space, which is different from the original values. This study gives the intervals where the numerical values of $\epsilon$ and $\sigma$ reproduce both properties mentioned above.
- Published
- 2022