中山大学学报（自然科学版）2016，Vol.55Issue(4)：95-99,5.DOI:10.13471/j.cnki.acta.snus.2016.04.016
醇在水中的无限稀释扩散系数的分子动力学模拟
Molecular dynamics simulation of infinite dilution diffusion coefficients for several alkanols in H2 O
摘要
Abstract
The infinite dilution diffusion coefficients (D12 )of some methanol,ethanol,and 1-propanol in water under the condition of 0.1 MPa and 298 ~318 K were simulated by molecular dynamics (MD) simulation.The microscopic structure and the intermolecular interaction was also analyzed by calculation of the radial distribution function,coordination number (CN)between the center mass of solute and sol-vent molecules,and the average number of hydrogen bond of this system.The simulated values are in ac-cordance with that of experiment.In addition,the peak height of radial distribution function,coordina-tion number,and average number of hydrogen bond all decrease with the increase of temperature,indica-ting that the accumulated water molecules around alkanol molecule decrease and the interaction between alkanol and water reduce.These factors jointly enhance diffusion coefficient.In general,this work pro-vides a reliable simulation method for transfer properties of solutes in water.At the same time,the results are helpful for one to deeper understand the relationship between microscopic structures of fluid and its transfer properties.关键词
分子动力学模拟/醇/水/无限稀释扩散系数Key words
molecular dynamics simulation/alkanol/water/infinite dilution diffusion coefficient分类
化学引用本文复制引用
李志伟,赖舒慧,高伟,陈六平..醇在水中的无限稀释扩散系数的分子动力学模拟[J].中山大学学报（自然科学版）,2016,55(4):95-99,5.基金项目
广东省自然科学基金资助项目（2015A030313705）；广东省自然科学基金资助项目 （）
