Investigation of solvent extraction of acetic acid and acetone from water in the presence of SiO 2 nanoparticles using molecular dynamics simulation.

Autor: Moradi H; Surface Phenomenon and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran., Bahmanyar H; Surface Phenomenon and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran. Electronic address: hbahmany@ut.ac.ir., Azizpour H; Surface Phenomenon and Liquid-Liquid Extraction Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran. Electronic address: h.azizpour@ut.ac.ir.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Dec; Vol. 133, pp. 108871. Date of Electronic Publication: 2024 Sep 21.
DOI: 10.1016/j.jmgm.2024.108871
Abstrakt: 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 2 nanoparticles. The relative concentration change diagram was drawn for three cases without and with SiO 2 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 2 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.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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