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采用分子动力学方法对不同温度(25-120°C)及碱浓度(1:100-1:5,摩尔比)下Na OH和KOH溶液中的氧气进行了模拟.本文考察了Na OH及KOH溶液中溶剂-溶剂、氧气-溶剂及氧气-溶质的径向分布函数,并采用爱因斯坦方程从均方位移曲线中计算得到了氧气及溶质离子的扩散系数.结果显示随着碱浓度的升高,氧气扩散系数逐渐减少;在相同条件下,氧气在Na OH溶液中扩散系数小于在KOH溶液中的扩散系数;溶质离子扩散系数的变化规律与氧气一致.通过与现有实验结果对比,发现了分子动力学方法的可靠性及用于研究实验受限领域的优越性.
The molecular dynamics method was used to simulate the oxygen in NaOH and KOH solution at different temperature (25-120 ° C) and alkali concentration (1: 100-1: 5, molar ratio) The radial distribution function of solvent-solvent, oxygen-solvent and oxygen-solute in the solution was calculated and the diffusion coefficients of oxygen and solute ions were calculated from the mean square displacement curve using the Einstein equation. The results showed that with the increase of alkali concentration Oxygen diffusivity decreases with the increase of oxygen concentration and oxygen diffusion coefficient. Under the same conditions, the diffusion coefficient of oxygen in NaOH solution is smaller than that in KOH solution, and the variation law of solute diffusion coefficient is consistent with that of oxygen.Compared with the existing experimental results, The reliability of the molecular dynamics method and the superiority of the experimental field for the study.