Moradi Hojatollah, Bahmanyar Hossein, Azizpour Hedayat
Surface Phenomenon and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.
Heliyon. 2024 Sep 25;10(19):e38086. doi: 10.1016/j.heliyon.2024.e38086. eCollection 2024 Oct 15.
In this work, molecular dynamics simulation (MD) was used for studying the liquid-liquid extraction of acetic acid and acetone from water in the presence of nanoparticles. In the next step, the solubility parameter of acetic acid and acetone were predicted at 1 atm and different temperatures along with the solubility parameter of solvents and water at 25 °C and 1 atm. Three pure systems and three systems with different concentration of nanoparticles were investigated to show the effect of cell size or number of molecules on the solubility parameter. With the addition of SiO nanoparticles to the solvents, at low concentrations of nanoparticles (0.01-0.1 vol%), the solubility parameter is increased due to the Brownian motion. With the further increase concentration of the nanoparticles, the solubility parameter decreases due to the accumulation of nanoparticles. The difference between the solubility parameter of benzene and acetone was 0.414 (J/cm) and 3.13 (J/cm), with and without the presence of SiO nanoparticles, respectively. Finally, toluene was found to be the best solvent for acetone and acetic acid at silica nanoparticles concentration of 0.062 vol%.
在这项工作中，分子动力学模拟（MD）被用于研究在纳米颗粒存在下从水中液 - 液萃取乙酸和丙酮。下一步，预测了1个大气压和不同温度下乙酸和丙酮的溶解度参数，以及25℃和1个大气压下溶剂和水的溶解度参数。研究了三个纯体系和三个含有不同浓度纳米颗粒的体系，以显示晶胞尺寸或分子数量对溶解度参数的影响。向溶剂中添加SiO纳米颗粒后，在低浓度纳米颗粒（0.01 - 0.1体积%）时，由于布朗运动溶解度参数增加。随着纳米颗粒浓度的进一步增加，由于纳米颗粒的聚集溶解度参数降低。分别在有和没有SiO纳米颗粒存在的情况下，苯和丙酮的溶解度参数之差为0.414（J/cm）和3.13（J/cm）。最后，发现在二氧化硅纳米颗粒浓度为0.062体积%时，甲苯是丙酮和乙酸的最佳溶剂。
