Surface Phenomenon and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.
Surface Phenomenon and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.
J Mol Graph Model. 2024 Dec;133:108871. doi: 10.1016/j.jmgm.2024.108871. Epub 2024 Sep 21.
In this study, molecular dynamics simulation was used to predict the molecular diffusion coefficient of acetic acid and acetone in water, toluene, and benzene. The results showed that COMPASS was the best force field to optimize the atoms and structure of molecules, and the results were compared with experimental equations. The Arrhenius behavior of the molecular diffusion coefficient was investigated at three temperatures. The extraction of acetic acid and acetone from water was investigated using two solvents, toluene, and benzene, with and without SiO nanoparticles. The relative concentration change diagram was drawn for three cases without and with SiO nanoparticles. To quantitatively examine the results, extraction efficiency, selectivity, and distribution coefficient were calculated. The extraction efficiency of acetone from water by benzene in the absence of silica nanoparticles was 65.748 %, this value in the presence of SiO nanoparticles with a concentration of 0.2231 wt% was 72.45 % due to the Brownian motion of the nanoparticles, which increased the mass transfer and as a result, the extraction efficiency. With the further increase of nanoparticles up to 1.7573 wt%, the extraction efficiency decreased to 61.276 %, which can be attributed to the accumulation of silica nanoparticles and the decrease in the free movement of nanoparticles.
在这项研究中，使用分子动力学模拟来预测乙酸和丙酮在水中、甲苯和苯中的分子扩散系数。结果表明，COMPASS 是优化原子和分子结构的最佳力场，并将结果与实验方程进行了比较。在三个温度下研究了分子扩散系数的阿累尼乌斯行为。使用两种溶剂甲苯和苯，研究了在有无 SiO 纳米粒子的情况下从水中萃取乙酸和丙酮。绘制了三个没有和有 SiO 纳米粒子的情况下相对浓度变化图。为了定量检验结果，计算了萃取效率、选择性和分配系数。在没有二氧化硅纳米粒子的情况下，苯从水中萃取丙酮的萃取效率为 65.748%，在浓度为 0.2231wt%的 SiO 纳米粒子存在下，由于纳米粒子的布朗运动，萃取效率增加到 72.45%，这增加了传质，从而提高了萃取效率。随着纳米粒子的进一步增加到 1.7573wt%，萃取效率下降到 61.276%，这可以归因于二氧化硅纳米粒子的积累和纳米粒子自由运动的减少。
