用Green-Kubo方法研究简单流体中的自扩散和二元Maxwell-Stefan扩散
Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method
摘要：
采用平衡分子动力学模拟和Green-Kubo方法计算了自扩散系数和二元Maxwell-Stefan扩散系数。该研究涵盖了五种纯流体：氖、氩、氪、氙和甲烷，以及三种二元混合物：氩+氪、氩+氙和氪+氙。的流体建模球形Lennard-Jones空气势，与参数，这是完全确定的基础上的汽液平衡数据。自扩散系数的预测值在气态点和液态点分别为5%和10%。预测的Maxwell-Stefan扩散系数在10%以内。Darken模型的测试显示出良好的一致性。
英文摘要：
Self diffusion coefficients and binary Maxwell-Stefan diffusion coefficients were determined by equilibrium molecular dynamics simulations with the Green-Kubo method. The study covers five pure fluids: neon, argon, krypton, xenon, and methane and three binary mixtures: argon+krypton, argon+xenon, and krypton+xenon. The fluids are modeled by spherical Lennard-Jones air-potentials, with parameters which were determined solely on the basis of vapor-liquid equilibria data. The predictions of the self diffusion coefficients agree within 5% for gas state points and about 10% for liquid state points. The Maxwell-Stefan diffusion coefficients are predicted within 10%. A test of Darken's model shows good agreement.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
