Simulations of the elastic bent-core molecules

被引：5
|
作者：
Jozefowicz, W. [1 ,2 ]
Longa, L. [1 ,2 ]
机构：
[1] Jagiellonian Univ, Marian Smoluchowski Inst Phys, Dept Stat Phys, Inst Fizyki UJ, Krakow, Poland
[2] Jagiellonian Univ, Marc Kac Complex Syst Res Ctr, Krakow, Poland
来源：
MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2007年 / 478卷 / 115/[871]-123/[879]期
关键词：
bent-core; MC simulations; variable opening angle;
D O I：
10.1080/15421400701738586
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
An influence of thermal fluctuations in opening, angle was studied for a model of bent-core molecules using MC NPT computer simulation. The elastic bent-core shape was modeled by Joining two Gay-Berne particles through the harmonic bond. Results for two stiff bananas with fixed opening angles of (phi) 120 degrees and (phi) = 140 degrees were compared with their elastic counterparts. For all systems studied we found that with the varying opening angle the melting point moves towards lower temperatures. We did not discover any new phase as compared to the stiff cases.
引用
收藏
页码：871 / 879
页数：9
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