Molecular dynamics simulation and mechanism study on thermal conductivity of alcohols

被引：0

作者：

Liu W. ^{[1
]}

Yang F. ^{[1
]}

Yuan H. ^{[1
]}

Zhang Y. ^{[1
]}

Yi P. ^{[1
]}

Zhou H. ^{[1
]}

机构：

[1] Functional Film Materials Engineering Research Center of Hunan, Hunan Province College Key Laboratory of QSAR/QSPR, Key Laboratory of Theoretical Organic Chemistry and Function Molecule of Ministry of Education, Xiangtan

来源：

Huagong Xuebao/CIESC Journal | 2020年 / 71卷 / 11期

关键词：

Alcohol; Heat transfer; Molecular dynamics simulation; Thermal conduction mechanism; Thermal conductivity;

D O I：

10.11949/0438-1157.20200252

中图分类号：

学科分类号：

摘要：

Heat transfer is one of the basic issues in chemical production, and thermal conductivity is an important thermodynamic data in the design of chemical product production processes. In this paper, nonequilibrium molecular dynamics methods are used to simulate the heat transfer of liquid alcohols at four different temperatures, and the thermal conductivity of the corresponding conditions is obtained. The average relative deviation between the calculated value and the experimental value was 3.77%. Through the decomposition of heat flux, it was found that molecular kinetic energy, Coulomb interaction and intramolecular dihedral angle contribute the most to the heat conduction of alcohols. At the same time, as the molecular volume increases, the thermal conduction pathway of the intramolecular interaction term gradually dominates, indicating that the thermal conduction mechanism of alcohols has a significant relationship with the molecular structure. In addition, as the temperature elevates, the heat flux transmitted through the molecular kinetic energy, intermolecular Coulomb interaction, and the intramolecular angle bending and bond stretching term increases, while the heat flux transmitted through the molecular potential energy decreases significantly. This work provides a microscopic explanation for the effects of the structure and temperature of liquid alcohols on thermal conductivity, and provides a micro foundation for the study of heat conduction of liquid alcohols. © 2020, Chemical Industry Press Co., Ltd. All right reserved.

引用

页码：5159 / 5168

页数：9

共 40 条

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