Back to Search Start Over

Argon force field revisited: a molecular dynamic study

Authors :
Méndez-Bermúdez, José Guillermo
Guillén-Escamilla, Iván
Méndez-Maldonado, Gloria Arlette
Alva-Tamayo, José Abundio Daniel
Publication Year :
2022

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.

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.2201.08155
Document Type :
Working Paper