Experimental and Simulation Studies of the Dielectric Relaxation of 2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane Diacetate (DDA) in the Liquid State

Enrique Saiz; Evaristo Riande

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Experimental and Simulation Studies of the Dielectric Relaxation of 2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane Diacetate (DDA) in the Liquid State

机译：2,2-双[4-（2-羟基乙氧基）苯基]丙烷二乙酸酯（DDA）介电弛豫的实验与模拟研究

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Molecular dynamic simulations of the time dipole correlation function g(t) were performed, at several temperatures, for both an isolated molecule of 2,2-bis[4-(2-hydroxyethoxy)phenyl]propane 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.

机译：在几个温度下，对分离的2,2-双[4-（2-羟基乙氧基）苯基]丙烷二乙酸酯（DDA）分子和规范集合进行了时间偶极相关函数g（t）的分子动力学模拟这些分子包含在具有周期性边界条件的立方盒中。为了在合理的计算时间内执行模拟，在远高于玻璃化转变温度的温度下进行了计算。对于拉伸指数的相当低的值，将时域中的松弛响应拟合到KWW方程g（t）= exp [-（t /τ〜*）〜β]很好。讨论了模拟松弛的性质。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2000年第24期|共5页
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Enrique Saiz; Evaristo Riande;
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中图分类物理化学（理论化学）、化学物理学;
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1. Experimental and Simulation Studies of the Dielectric Relaxation of 2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane Diacetate (DDA) in the Liquid State [J] . Enrique Saiz, Evaristo Riande The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第24期

机译：2,2-双[4-（2-羟基乙氧基）苯基]丙烷二乙酸酯（DDA）介电弛豫的实验与模拟研究
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Experimental and Simulation Studies of the Dielectric Relaxation of 2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane Diacetate (DDA) in the Liquid State

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