物理化学学报Issue(6)：1045-1053,9.DOI:10.3866/PKU.WHXB201504071
氧气在碱溶液中结构与扩散系数的分子动力学模拟
Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions:A Molecular Dynamics Simulation Study
摘要
Abstract
Molecular dynamics simulations of oxygen molecules in NaOH and KOH solutions at different temperatures (25-120 ° C) and concentrations (1:100-1:5, molar ratios) were performed in this study. The interactions of oxygen molecules with the surrounding solvent and solute were clarified by considering the solvent-solvent, oxygen-solvent, and oxygen-solute radial distribution functions. The self-diffusion coefficients of the oxygen molecules and the solute were both determined by analyzing the mean-squared displacement (MSD) curves, using Einstein's relationship. It was concluded that at al concentrations, the diffusion coefficient of oxygen in NaOH solution is smal er than that in the corresponding KOH solution. The diffusion coefficients for hydroxide, Na+, and K+decrease with increasing solute concentration, fol owing similar trends to those of oxygen. The oxygen diffusion coefficient obtained in this study is in good agreement with the reported experimental value, suggesting that MSD is an attractive approach to study the oxygen diffusion behavior in strong alkaline solutions at elevated temperatures, which are experimentally extremely chal enging.关键词
分子动力学模拟/氧气/NaOH/KOH/扩散系数Key words
Molecular dynamics simulation/Oxygen/NaOH/KOH/Diffusion coefficient分类
化学化工引用本文复制引用
吕页清,郑诗礼,王少娜,杜浩,张懿..氧气在碱溶液中结构与扩散系数的分子动力学模拟[J].物理化学学报,2015,(6):1045-1053,9.基金项目
国家自然科学基金(51274179)和国家重点基础研究发展规划项目(973)(2013CB632601)资助 （51274179）
