Journal of Chemical Physics, Vol.114, No.22, 9975-9981, 2001
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 dependence of translational and reorientational dynamics of the system has been analyzed. For all the correlators under study, a two-step relaxation behavior has been encountered. For short times, there is an initial Gaussian decay. For very long times, the relaxation shows a nonexponential dependence. For intermediate times and for temperatures close to a critical temperature, a nondiffusive regime appears (beta relaxation). The predictions of the ideal version of the mode-coupling theory have been tested and a reasonable agreement has been found for the dynamics of the molecular centers-of-mass.