不同温度下氙在水中扩散的分子动力学研究

N. Kumar, N. Adhikari
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引用次数: 2

摘要

以2个氙原子为溶质,300个水分子为溶剂进行分子动力学模拟。我们研究了它的结构性质和输运性质。作为结构性质,我们确定了氙-氙、氙-水和水-水相互作用的径向分布函数(RDF)。对氙-氙和水的氧-氧相互作用的RDF研究表明,在有水存在的情况下,氙有疏水行为。研究了氙在水中的自扩散系数和氙在水中的互扩散系数。氙的自扩散系数采用均方位移(MSD)和速度自相关函数(VACF)估算,而水仅采用均方位移(MSD)。发现氙和水的扩散系数随温度的变化遵循Arrhenius行为。在本研究温度范围内,用MSD和VACF得到的活化能分别为12.156 KJ/mol和14.617 KJ/mol。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular dynamics study of diffusion of xenon in water at different temperatures
Molecular Dynamics simulation was performed using 2 xenon atoms as solute and 300 water molecules as solvent. We have studied the structural properties as well as transport property. As structural properties, we have determined the radial distribution function (RDF) of xenon-xenon, xenon-water, and water-water interactions. Study of RDF of xenon-xenon and oxygen-oxygen interactions of water shows that there is hydrophobic behavior of xenon in the presence of water. We have studied the self diffusion coefficient of xenon, water, and mutual diffusion coefficients of xenon in water. The self diffusion coefficient of xenon was estimated using both mean-squared displacement (MSD) and velocity autocorrelation function (VACF), while only MSD was used for water. The temperature dependence of the diffusion coefficient of xenon and water were found to follow the Arrhenius behavior. The activation energies obtained are 12.156 KJ/mole with MSD and 14.617 KJ/mole with VACF in the temperature range taken in this study.
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