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

被引：8
|
作者：
Li ZhanWei [1 ,2 ]
Liu YuHua [1 ]
Liu YingTao [1 ]
Lu ZhongYuan [1 ]
机构：
[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130021, Peoples R China
[2] Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Chem & Phys, Changchun 130022, Peoples R China
来源：
SCIENCE CHINA-CHEMISTRY | 2011年 / 54卷 / 09期
基金：
中国国家自然科学基金;
关键词：
computer simulation; soft rodlike particle; phase behavior; LC-like mesophase; MOLECULAR-DYNAMICS SIMULATIONS; BLOCK-COPOLYMER MICELLES; MONTE-CARLO-SIMULATION; LIQUID-CRYSTALS; COMPUTER-SIMULATION; PARALLEL SPHEROCYLINDERS; CYLINDRICAL MICELLES; ORIENTATIONAL ORDER; SMECTIC PHASES; STABILITY;
D O I：
10.1007/s11426-011-4333-8
中图分类号：
O6 [化学];
学科分类号：
0703 ;
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.
引用
收藏
页码：1474 / 1483
页数：10
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