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

Josephina Adebahr, Ferdinand C Grozema, Simon W deLeeuw, Douglas Robert Macfarlane, Maria Forsyth

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Abstract

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.
Original languageEnglish
Pages (from-to)2845 - 2850
Number of pages6
JournalSolid State Ionics
Volume177
Issue number33-34
Publication statusPublished - 2006

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