简单流体剪切粘度、体积粘度和导热系数的分子模拟研究
A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids
摘要：
用平衡分子动力学和Green-Kubo方法测定了氩、氪、氙和甲烷以及氩+氪和氩+甲烷二元混合物的剪切粘度、体积粘度和热导率。流体模拟球形Lennard-Jones对势与参数调整到实验汽液平衡数据单独。纯流体和二元混合物的剪切粘度和热导率的模拟和实验数据的预测之间的良好协议。对于大多数流体，体积粘度的模拟结果与实验数据仅显示出较差的一致性，尽管与来自文献的其他模拟数据具有良好的一致性。这表明，目前可用的体积粘度的实验数据，这是一个很难测量的性质，是不准确的。
英文摘要：
Shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane and the binary mixtures argon+krypton and argon+methane were determined by equilibrium molecular dynamics with the Green-Kubo method. The fluids were modeled by spherical Lennard-Jones pair-potentials with parameters adjusted to experimental vapor liquid-equilibria data alone. Good agreement between the predictions from simulation and experimental data is found for shear viscosity and thermal conductivity of the pure fluids and binary mixtures. The simulation results for the bulk viscosity show only poor agreement with experimental data for most fluids, despite good agreement with other simulations data from the literature. This indicates that presently available experimental data for the bulk viscosity, a property which is difficult to measure, are inaccurate.
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