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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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