| 水导热系数的分子动力学模拟 |
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| 引用本文： | 刘娟芳,曾丹苓,刘朝,李勤.水导热系数的分子动力学模拟[J].工程热物理学报,2007,28(2):196-198. |
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| 作者姓名： | 刘娟芳 曾丹苓 刘朝 李勤 |
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| 作者单位： | 重庆大学动力工程学院,重庆,400044 |
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| 摘 要： | 本文选用平衡分子动力学模拟方法,应用不同的势能模型对强极性分子水的导热系数进行了模拟计算.结果表明,用分子动力学模拟方法计算水的导热系数时,模拟结果对模型的选取极为敏感.在目前应用较为广泛的几种模型中以TIP4P模型较为适用,所得的导热系数与实验值较为接近.
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| 关 键 词： | 分子动力学模拟方法 微观热流 Green-Kubo公式 导热系数 |
| 文章编号： | 0253-231X(2007)02-0196-03 |
| 修稿时间： | 2006年12月9日 |
MOLECULAR DYNAMICS SIMULATION OF CONDUCTIVITY |
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| LIU Juan-Fang,ZENG Dan-Ling,LIU Chao,LI Qin.MOLECULAR DYNAMICS SIMULATION OF CONDUCTIVITY[J].Journal of Engineering Thermophysics,2007,28(2):196-198. |
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| Authors: | LIU Juan-Fang ZENG Dan-Ling LIU Chao LI Qin |
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| Abstract: | Equilibrium Molecular Dynamics Simulation was performed for water to calculate its conductivity by the use of different potential models.The results show that the potential models have great influence on the results of simulation.In addition,the conductivities obtained by TIP4P model agree well with the experimental results. |
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| Keywords: | molecular dynamics simulation microscope heat flux Green-Kubo formulation conductivity |
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