首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Experimental and Simulation Studies of the Dielectric Relaxation of 2,2-Bis4-(2-hydroxyethoxy)phenylpropane Diacetate (DDA) in the Liquid State
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Experimental and Simulation Studies of the Dielectric Relaxation of 2,2-Bis4-(2-hydroxyethoxy)phenylpropane Diacetate (DDA) in the Liquid State

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摘要

Molecular dynamic simulations of the time dipole correlation function g(t) were performed, at several temperatures, for both an isolated molecule of 2,2-bis4-(2-hydroxyethoxy)phenylpropane diacetate (DDA) and a canonical ensemble of these molecules contained within a cubic box with periodic boundary conditions. To perform the simulations in a reasonable computing time, the calculations were carried out at temperatures well above the glass-transition temperature. Fitting of the relaxation response in the time domain to the KWW equation g(t) = exp-(t/τ~*)~β is good for rather low values of the stretch exponent. The nature of the simulated relaxations is discussed.

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