Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations

doi:10.1021/jp108739c

ICCAS OpenIR

	Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations
	Wang, Dong 1; Tang, Ling 1; Long, Mengqiu 1; Shuai, Zhigang 1,2
	2011-04-07
Source Publication	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
Volume	115 Issue:13 Pages:5940-5946
Abstract	Nonequilibrium molecular dynamics simulations have been performed to study the anisotropic thermal transport in pentacene crystal. At 300 K, a thermal conductivity of 0.72, 1.1, and 0.61 W/mK is obtained in the direction of reciprocal lattice vectors a, b, and c*, respectively, in a perfect crystal with the general Amber force field. The performance of the OPLS-UA force field is also examined, which tends to underestimate the thermal conductivity. Effects of isotopic substitutions and vacancies on the thermal conduction are investigated, and it is found that the conductivity decreases rapidly with the vacancy concentration. Our investigations suggest that classical simulations with well chosen force fields may provide reasonable predictions for the thermal transport properties of organic solids. Such predictions are critical in the determination of thermoelectric figure of merit of materials.
DOI	10.1021/jp108739c
Indexed By	SCI
Language	英语
WOS ID	WOS:000288885900092
Publisher	AMER CHEMICAL SOC
Citation statistics	Cited Times:26[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.iccas.ac.cn/handle/121111/73070
Collection	中国科学院化学研究所
Corresponding Author	Shuai, Zhigang
Affiliation	1.Tsinghua Univ, Dept Chem, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100190, Peoples R China
Recommended Citation GB/T 7714	Wang, Dong,Tang, Ling,Long, Mengqiu,et al. Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(13):5940-5946.
APA	Wang, Dong,Tang, Ling,Long, Mengqiu,&Shuai, Zhigang.(2011).Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations.JOURNAL OF PHYSICAL CHEMISTRY C,115(13),5940-5946.
MLA	Wang, Dong,et al."Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations".JOURNAL OF PHYSICAL CHEMISTRY C 115.13(2011):5940-5946.

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