甲烷、乙烷、丙烷和正丁烷在水中的传输特性
Transport properties of Methane, Ethane, Propane, and n-Butane in Water
摘要：
在这项工作中，我们估计了自扩散系数以及二元扩散系数的烷烃（甲烷，乙烷，丙烷和正丁烷）的混合物在SPC/E水（H $_2$ O）。在283.15 ~ 333.15 K温度范围内，以烷烃为溶质，水为溶剂，对烷烃气和SPC/E水二元混合物进行了分子动力学研究。我们在一个体系中取了3个烷烃（甲烷、乙烷、丙烷和正丁烷）分子和971个水分子的稀溶液。作为温度的函数的系统的组成部分的结构中的相互作用的作用进行了研究的径向分布函数（RDF）和配位数的帮助下。用均方位移法（MSD）计算了混合物各组分的自扩散系数，用Darken关系式计算了烷烃在水中的二元扩散系数。然后将结果与现有的实验值进行比较。水的自扩散系数值与实验值在9%的误差范围内符合得很好。乙烷、甲烷、丙烷和正丁烷的二元扩散系数与实验值一致。扩散系数对温度的依赖关系近似为Arrhenius型指数关系。
英文摘要：
In this work, we have estimated self diffusion coefficients along with the binary diffusion coefficients of mixtures of alkane (methane, ethane, propane and n-butane) in SPC/E water(H$_2$O). Molecular dynamics study of a binary mixture of alkane gas and SPC/E water, with alkane as solute and water as solvent, have been carried out at different temperatures ranging from 283.15 K to 333.15 K. We have taken a dilute solution of 3 alkane (methane, ethane, propane and n-butane) molecules and 971 water molecules in a system. The role of interaction in the structure of the constituents of the system as a function of temperature is studied with the help of the radial distribution function (RDF) and the coordination numbers. The self-diffusion coefficient of the constituents of the mixture was calculated by using mean square displacement (MSD) and the binary diffusion coefficients of alkane in water have been calculated by using Darken's relation. The results are then compared with the available experimental values. The values of self-diffusion coefficients of water from the present work come in good agreement with the experimental values within 9% error. The binary diffusion coefficients of ethane, methane, propane and n-butane agree with the previously reported experimental values. The dependence of the diffusion coefficients on temperature is approximated by Arrhenius-type exponential relationship.
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