Atomistic modelling of ferroelectric liquid crystals

被引：4
|
作者：
Paschek, D [1 ]
Yakovenko, SY
Muravski, AA
Geiger, A
机构：
[1] Univ Dortmund, Dept Chem Phys, D-44221 Dortmund, Germany
[2] Inst Appl Phys Probl, Minsk 220064, BELARUS
来源：
FERROELECTRICS | 1998年 / 212卷 / 1-4期
关键词：
molecular dynamics simulations; ab initio calculations; ferroelectric liquid crystals;
D O I：
10.1080/00150199808217350
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We have derived a detailed atomistic model for a-compound exhibiting typical molecular features of ferroelectric liquid crystalline substances. We show that common general purpose forcefields like CHARMm need to be improved in order to reach an acceptable degree of accuracy. A generally applicable route to derive forcefield parameters using ab initio me;hods is introduced. First results of molecular dynamics simulations of smectic phases are reported.
引用
收藏
页码：45 / 53
页数：9
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