Molecular dynamics simulation of benzene
Zygmunt Trumpakaj , Bogumił Bolesław Linde
AbstractIntermolecular potentials and a few models of intermolecular interaction in liquid benzene are tested by Molecular Dynamics (MD) simulations. The repulsive part of the Lennard-Jones 12-6 (LJ 12-6) potential is too hard, which yields incorrect results. The exp-6 potential with a too hard repulsive term is also often used. Therefore, we took an expa-6 potential with a small Gaussian correction plus electrostatic interactions. This allows to modify the curvature of the potential. The MD simulations are carried out in the temperature range 280–352 K under normal pressure and at experimental density. The Rayleigh scattering of depolarized light is used for comparison. The results of MD simulations are comparable with the experimental values.
|Journal series||Journal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)|
|Publication size in sheets||0.5|
|Keywords in English||Lennard-Jones potential, benzene, Rayleigh scattering, intermolecular interaction|
|ASJC Classification||; ; ;|
|Score|| = 20.0, 22-11-2019, ArticleFromJournal|
= 20.0, 22-11-2019, ArticleFromJournal
|Publication indicators||= 1; : 2016 = 0.778; : 2016 = 1.753 (2) - 2016=1.561 (5)|
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