Simulation of site-site soft-core liquid crystal models
作者:
GaiaValeria Paolini,
Giovanni Ciccotti,
Mauro Ferrario,
期刊:
Molecular Physics
(Taylor Available online 1993)
卷期:
Volume 80,
issue 2
页码: 297-312
ISSN:0026-8976
年代: 1993
DOI:10.1080/00268979300102271
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Suggested mechanisms responsible for liquid-crystalline ordering include non-spherical excluded volume effects, anisotropic attraction forces and flexibility. It has been shown using hard-core models that non-spherical excluded volume effects are the essential factor and can qualitatively explain the phenomenology of the problem. However, the simulation of hard-core models is technically demanding. A simpler and more direct alternative is to use a model with a soft-core site-site potential. We employ here a system of molecules composed of a few (11) atoms, constrained to form a multilinear molecule, and in mutual interaction via a continuous repulsive site-site potential of the formr-12. Our results show that such a model is capable of exhibiting nematic and smectic liquid-crystal phases.
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