The shoving model for the glass-former LiCl center dot 6H(2)O: A molecular dynamics simulation study

摘要

Molecular dynamics (MD) simulations of LiCl center dot 6H(2)O Showed that the diffusion coefficient D, and also I lie structural relaxation time , follow a power law at high temperatures, D-1 proportional to (T - T-0)(-mu), with the same experimental parameters for viscosity (T-0 = 207 K, mu = 2.08). Decoupling between D and occurs at T-x similar to 1.1 T-0. High frequency acoustic excitations for the LiCl center dot 6H(2)O model were obtained by the calculation of time correlation functions of mass current fluctuations. The temperature dependence of the instantaneous shear modulus, G,(T), was considered in the shoving model for supercooled liquids [J.C. Dyre, T. Christensen, N.B. Olsen, J. Non-Cryst. Solids 352 (2006) 4635] resulting in a linear relationship log (D-1) vs. G root T.