Molecular dynamics studies of supercooled ethanol

Molecular dynamics simulations have been performed to get some insight into the dynamical properties of supercooled ethanol. The temperature dependenc e of translational and reorientational dynamics of the system has been anal yzed. For all the correlators under study, a two-step relaxation behavior h as been encountered. For short times, there is an initial Gaussian decay. F or very long times, the relaxation shows a nonexponential dependence. For i ntermediate times and for temperatures close to a critical temperature, a n ondiffusive regime appears (beta relaxation). The predictions of the ideal version of the mode-coupling theory have been tested and a reasonable agree ment has been found for the dynamics of the molecular centers-of-mass. (C) 2001 American Institute of Physics.