Structure and dynamics of the plastic crystal tetramethylammonium dicyanamide - a molecular dynamics study

被引：23

作者：

Adebahr, Josefina ^{[1
]}

Grozema, Ferdinand C.

deLeeuw, Simon W.

MacFarlane, Douglas R.

Forsyth, Maria

机构：

[1] Monash Univ, Sch Phys & Mat Engn, Clayton, Vic 3800, Australia

[2] Monash Univ, ARC Ctr Nanostructured Electromat, Clayton, Vic 3800, Australia

[3] Monash Univ, Sch Chem, Clayton, Vic 3800, Australia

[4] Delft Univ Technol, DelftChemTech, Sect Optoelect Mat, NL-2629 JB Delft, Netherlands

[5] Delft Univ Technol, DelftChemTech, Sect Phys Chem & Mol Thermodynam, NL-2629 JB Delft, Netherlands

来源：

SOLID STATE IONICS | 2006年 / 177卷 / 33-34期

基金：

澳大利亚研究理事会;

关键词：

plastic crystals; molecular dynamics; tetramethylammonium dicyanamide; rotational motions;

D O I：

10.1016/j.ssi.2006.07.061

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A molecular dynamics study of the organic ionic plastic crystal tetramethylammonium dicyanamide is reported here. An all atom force field, based on CHARMM parameters, has been used, and calculations were carried out under NPT conditions at several temperatures ranging from the rigid lattice (200 K) up to well above the melt (600 K). The volume expansion, radial distribution functions and the onset of different rotational and translational motions has been simulated and are discussed both in terms of plastic crystals in general as well as compared to experimental results previously obtained for this particular system. (c) 2006 Published by Elsevier B.V.

引用

页码：2845 / 2850

页数：6

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