Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations
文献类型：期刊论文
| 作者 | Wang, Dong1; Tang, Ling1; Long, Mengqiu1; Shuai, Zhigang1,2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2011-04-07 |
| 卷号 | 115期号:13页码:5940-5946 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/jp108739c |
| 英文摘要 | 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000288885900092 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/73069]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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