TY - JOUR
T1 - Structure and dynamics of the plastic crystal tetramethylammonium dicyanamide-a molecular dynamics study
AU - Adebahr, Josephina
AU - Grozema, Ferdinand C
AU - deLeeuw, Simon W
AU - Macfarlane, Douglas Robert
AU - Forsyth, Maria
PY - 2006
Y1 - 2006
N2 - 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.
AB - 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.
U2 - 10.1016/j.ssi.2006.07.061
DO - 10.1016/j.ssi.2006.07.061
M3 - Article
SN - 0167-2738
VL - 177
SP - 2845
EP - 2850
JO - Solid State Ionics
JF - Solid State Ionics
IS - 33-34
ER -