Molecular dynamics study of the liquid and plastic phases of neopentane

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Abstract
Molecular dynamics has been used to investigate a model for neopentane. The velocity–velocity and angular momentum–angular momentum time correlation functions were constructed for the liquid and the single particle time correlation functions for the orientation of twofold and threefold axes of symmetry of the molecules were constructed for both the liquid and plastic phases. The model produces liquid properties that are in agreement with those of liquid neopentane. The dynamics of the molecular reorientations in the plastic phase has been examined. These reorientations are found to consist of jumps between equivalent orientations by a rotation of 120° around a threefold molecular symmetry axis.