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简单各向同性极性流体的柯克伍德关联因子和线性介电常数的温度依赖性。

Temperature dependence of the Kirkwood correlation factor and linear dielectric constant of simple isotropic polar fluids.

作者信息

Déjardin Pierre-Michel, Pabst Florian, Cornaton Yann, Helbling Andreas, Blochowicz Thomas

机构信息

Laboratoire de Modélisation Pluridisciplinaire et Applications, Université de Perpignan Via Domitia, 52 avenue Paul Alduy, F-66860 Perpignan, France.

Institute of Condensed Matter Physics, Technische Universität Darmstadt, D-64289 Darmstadt, Germany.

出版信息

Phys Rev E. 2022 Feb;105(2-1):024108. doi: 10.1103/PhysRevE.105.024108.

Abstract

The theory developed in an accompanying paper [Déjardin, Phys. Rev. E 105, 024109 (2022)10.1103/PhysRevE.105.024109] is used to compute the Kirkwood correlation factor of simple polar fluids of different nature. From this calculation, the theoretical static permittivity is readily obtained, which is compared with experimental values. This is accomplished by fitting only one parameter accounting for induction or dispersion forces and torques, which is necessarily connected with the individual molecular polarizability but not explicitly related to the physical properties due to the nonadditivity of such energies. Excellent agreement between theoretical and experimental static permittivities is obtained over a very broad temperature range for a number of associated and nonassociated liquids. Finally, limitations of the present theory are given.

摘要

在一篇配套论文[德雅尔丹,《物理评论E》105,024109(2022)10.1103/PhysRevE.105.024109]中发展的理论被用于计算不同性质的简单极性流体的柯克伍德关联因子。通过该计算,可以很容易地得到理论静态介电常数,并将其与实验值进行比较。这是通过仅拟合一个考虑感应或色散力及扭矩的参数来实现的,该参数必然与单个分子的极化率相关,但由于此类能量的非加和性,它与物理性质没有明确的关系。对于许多缔合和非缔合液体,在非常宽的温度范围内,理论和实验静态介电常数之间都取得了极好的一致性。最后,给出了本理论的局限性。

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