Molecular dynamics simulation of benzene

Zygmunt Trumpakaj , Bogumił Bolesław Linde

Abstract

Intermolecular 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.
Author Zygmunt Trumpakaj (FMPI)
Zygmunt Trumpakaj,,
- Faculty of Mathematics, Physics and Informatics
, Bogumił Bolesław Linde (FMPI / IEP)
Bogumił Bolesław Linde,,
- Institute of Experimental Physics
Journal seriesJournal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)
Issue year2016
Vol1107
Pages231-241
Publication size in sheets0.5
Keywords in EnglishLennard-Jones potential, benzene, Rayleigh scattering, intermolecular interaction
ASJC Classification1604 Inorganic Chemistry; 1605 Organic Chemistry; 1607 Spectroscopy; 1602 Analytical Chemistry
DOIDOI:10.1016/j.molstruc.2015.11.032
URL http://dx.doi.org/10.1016/j.molstruc.2015.11.032
Languageen angielski
Score (nominal)20
Score sourcejournalList
ScoreMinisterial score = 20.0, 22-11-2019, ArticleFromJournal
Ministerial score (2013-2016) = 20.0, 22-11-2019, ArticleFromJournal
Publication indicators WoS Citations = 1; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 0.778; WoS Impact Factor: 2016 = 1.753 (2) - 2016=1.561 (5)
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