ISSN:
1022-1344
Keywords:
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
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 (Ra) ranging from 3 to 50. Short rods such as Ra 〈 10 exhibit an isotropic phase for essentially the entire range of volume fraction φ, while long ones (Ra 〉 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.
Additional Material:
15 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mats.1997.040060605
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