The plastic and liquid phases of CCl3Br studied by molecular dynamics simulations

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3692605]