Thermal Conductivity of Natural Rubber Using Molecular Dynamics Simulation

被引：9

作者：

He, Yan ^{[1
]}

Ma, Lian-Xiang ^{[1
]}

Tang, Yuan-Zheng ^{[1
]}

Wang, Ze-Peng ^{[1
]}

Li, Wei ^{[2
]}

Kukulka, David ^{[3
]}

机构：

[1] Qingdao Univ Sci & Technol, Coll Electromech Engn, Qingdao 266061, Peoples R China

[2] Zhejiang Univ, Dept Energy Engn, Hangzhou 310027, Peoples R China

[3] SUNY Coll Buffalo, Dept Mech Engn Technol, Buffalo, NY 14222 USA

来源：

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY | 2015年 / 15卷 / 04期

基金：

中国国家自然科学基金;

关键词：

Thermal Conductivity; Molecular Dynamics; Natural Rubber; CARBON NANOTUBE; HYDROCARBONS; POLYMERS;

D O I：

10.1166/jnn.2015.9640

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Thermal conductivity of natural rubber has been studied by classic molecular dynamics simulations. These simulations are performed on natural rubber models using the adaptive intermolecular reactive empirical bond order (AIREBO) and the Green-Kubo molecular dynamics (MD) simulations. Thermal conductivity results are found to be very sensitive to the time step used in the simulations. For a time step of 0.1 fs, the converged thermal conductivity is 0.35 W/mK. Additionally the anisotropic thermal conductivity of a specially-modeled natural rubber model with straight molecular chains was studied and values of thermal conductivity parallel to the molecular chains was found to be 1.71 W/mK and the anisotropy, 2 kappa(z)/(kappa(x) + kappa(y)), was 2.67.

引用

页码：3244 / 3248

页数：5

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