A single-site anisotropic soft-core model for the study of phase behavior of soft rodlike particles  

作　　者：LI ZhanWei LIU YuHua LIU YingTao LU ZhongYuan 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry, Jilin University, Changchunl 30021, China [2]State Key Laboratory of Polymer Chemistry and Physics Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China

出　　处：《Science China Chemistry》2011年第9期1474-1483,共10页中国科学（化学英文版）

基　　金：supported by the National Natural Science Foundation of China (21025416, 20974040, 50930001);the Program for New Century Excellent Talents in University of China,and Fok Ying Tung Education Foundation (114018)

摘　　要：A novel mesoscopic simulation model is proposed to study the liquid crystal phase behavior of the anisotropic rodlike particles with a soft repulsive interaction,which possesses a modified anisotropic conservative force type used in dissipative particle dynamics.The influences of the repulsion strength and the particle shape on the phase behavior of soft rodlike particles are examined.In the simulations,we observe the formation of the nematic phase and smectic-A phase from the initially isotropic phase.Moreover,we find that shorter soft rodlike particles with anisotropic repulsive interactions can form a stable smectic-B phase.Our results demonstrate that the soft anisotropic purely-repulsive potential between the rodlike particles can reflect the interaction nature between soft rodlike particles in a simple way and is sufficient to produce a range of ordered LC-like mesophases.A novel mesoscopic simulation model is proposed to study the liquid crystal phase behavior of the anisotropic rodlike particles with a soft repulsive interaction,which possesses a modified anisotropic conservative force type used in dissipative particle dynamics.The influences of the repulsion strength and the particle shape on the phase behavior of soft rodlike particles are examined.In the simulations,we observe the formation of the nematic phase and smectic-A phase from the initially isotropic phase.Moreover,we find that shorter soft rodlike particles with anisotropic repulsive interactions can form a stable smectic-B phase.Our results demonstrate that the soft anisotropic purely-repulsive potential between the rodlike particles can reflect the interaction nature between soft rodlike particles in a simple way and is sufficient to produce a range of ordered LC-like mesophases.

关 键 词：computer simulation soft rodlike particle phase behavior LC-like mesophase 

分 类 号：O343.8[理学—固体力学] TB333[理学—力学]