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Simulations of rodlike molecules represented by anisotropic Lennard‐Jones potentials
Author(s) -
Tanaka Genzo,
Mattice Wayne L.
Publication year - 1997
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1997.040060605
Subject(s) - lennard jones potential , anisotropy , statistical physics , molecular dynamics , molecule , physics , materials science , thermodynamics , computational chemistry , chemistry , quantum mechanics
In the interests of carrying out computer simulations efficiently for systems of rodlike molecules, the model proposed by Berne and coworkers, in which each rod is represented by an anisotropic Lennard‐Jones potential, was extensively compared with a site‐site model. Using this potential, Monte Carlo simulations were carried out for rodlike molecules with aspect ratio ( R a ) ranging from 3 to 50. Short rods such as R a < 10 exhibit an isotropic phase for essentially the entire range of volume fraction ϕ, while long ones ( R a > 20) show an isotropic phase at only very low ϕ < 0.07. The attractive part of the potential makes rodlike molecules associate as well as align even at low ϕ. At high ϕ around or above the transition, the repulsive potential dominates and the attractive potential becomes secondary. Based on simulation results, some implications for designing molecular composites are offered.