Abstract
We report the improvement of five argon force fields by scaling Lennard-Jones 6–12 potential (LJP) energy (ϵ) and distance (σ) 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 new force fields obtained by scaling LJP parameters reproduce well the experimental surface tension and the liquid-vapor phase diagram, also the LJP energy and distance parameters converge in a nearby region in the ϵ-σ phase space, which is different from the original values. This study gives the intervals where the numerical values of ϵ and σ reproduce both properties mentioned above. Furthermore, a study to calculate surface tension to avoid finite size effects is shown.
Published Version
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