A molecular dynamics study of the nematic phase of 4-n-pentyl-4′-cyanobiphenyl

被引：0
|
作者：
Picken, S. J.
Van Gunsteren, W. F.
Van Duijnen, P. Th.
De Jeu, W. H.
机构：
[1] Akzo Corp, Res Lab Amhem, Dept Chem Phys, NL-6800 SB Arnhem, Netherlands
[2] Univ Groningen, Dept Chem, NL-9747 AG Groningen, Netherlands
[3] Open Univ, NL-6401 DL Heerlen, Netherlands
[4] FOM, Inst Atom & Mol Phys, NL-1098 SJ Amsterdam, Netherlands
来源：
LIQUID CRYSTALS | 2006年 / 33卷 / 11-12期
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D O I：
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Preliminary molecular dynamics simulations of the nematic phase of 4-n-pentyl-4'-cyanobiphenyl are described. The simulations include all molecular degrees of freedom. The influence of the molecular dipole moment is investigated by comparing simulations with and without a charge distribution on the molecules. Inclusion of the charge distribution is found to lead to a slight broadening of the orientational distribution function, in qualitative agreement with Raman measurements of the orientational order parameters.
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页码：1363 / 1371
页数：9
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