ICCAS OpenIR
Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations
Wang, Dong1; Tang, Ling1; Long, Mengqiu1; Shuai, Zhigang1,2
2011-04-07
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume115Issue:13Pages:5940-5946
AbstractNonequilibrium 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.
DOI10.1021/jp108739c
Indexed BySCI
Language英语
WOS IDWOS:000288885900092
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:26[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73070
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
Affiliation1.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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