Nonequilibrium molecular dynamics study of molecular contributions to the thermal conductivity of carbon dioxide
Nonequilibrium molecular dynamics study of molecular contributions to the thermal conductivity of carbon dioxide
复制标题
分子对二氧化碳热导率贡献的非平衡分子动力学研究
DOI：
10.1080/00268979200101021
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发表时间：
1992
期刊：
影响因子：
--
通讯作者：
D. Evans
中科院分区：
文献类型：
--
作者：
B. Y. Wang;P. Cummings;D. Evans
我们使用最近开发的非平衡分子动力学（NEMD）分子流体算法计算超临界和液态二氧化碳的热导率。我们分别计算了平移、转动、势能和力对热通量的贡献。我们发现，在高密度的旋转贡献的非球形分子和贡献的总作用力作用在分子上是重要的准确预测的热导率。热导率的NEMD结果与实验数据吻合良好。在临界态附近，我们观察到由虚拟外场引起的相分离。在这个状态点，来自Lennard-Jones势能的对热导率的贡献变得重要。
We calculate the thermal conductivity of supercritical and liquid carbon dioxide using a recently developed nonequilibrium molecular dynamics (NEMD) algorithm for molecular fluids. We evaluate the translational, rotational, potential energy and force contributions to the heat flux separately. We find that at high density both the rotational contribution for a nonspherical molecule and the contribution from the total force acting on the molecule are important for predicting the thermal conductivity accurately. The NEMD results for the thermal conductivity agree well with experimental data. At a near critical state point, we observed a phase separation induced by the fictitious external field. The contribution to the thermal conductivity from the Lennard-Jones potential energy becomes important at this state point.