A Molecular Dynamics Simulation of an ODIC Phase

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Abstract
We present here the first results derived from a molecular dynamics simulation of an ODIC phase. The model is a two-dimensional schematization of the sodium cyanide crystal NaCN. Our results are related to the structural aspect of the orientational disorder and the individual rotational dynamics of the molecules. This dynamics involve both large amplitude reorientations and librational excitations. From the computed rotational correlation functions we can deduce a value of about 1 pcs for the relaxation time of the reorientational motions. The librational modes are shown to give rise to a very broad spectrum, its linewidth being essentially due to inhomogeneous broadening effects.