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Journal of Chemical and Petroleum Engineering، جلد ۵۷، شماره ۲، صفحات ۱۹۹-۲۰۷
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عنوان انگلیسی Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics Simulation
چکیده انگلیسی مقاله Molecular dynamics simulations have been performed in this study to predict the diffusion coefficient of benzene in hexane and vice versa by Materials Studio software. COMPASS force field has been applied to the system for optimization of the structures of benzene and hexane molecules. To model and calculate the van der Waals and electrostatic potential energies, a group-based summation method has been utilized. In order to predict the diffusion coefficient, firstly the simulation time and the force field have been optimized. In all simulations, Ewald and Atom-based summation methods were employed to calculate electrostatic and van der Waals potential energies. The optimized simulation times for the diffusion of benzene in hexane with the mole fraction of 0.2, and the diffusion coefficient of hexane in benzene with the mole fraction of 0.8, have been obtained to be 35 and 25 ps, respectively. In addition, the best force field to predict the diffusion coefficient has been identified to be “Pcff”.
کلیدواژه‌های انگلیسی مقاله Benzene/Hexane Mixtures, Diffusion coefficient, Molecular dynamics simulation, Materials Studio
نویسندگان مقاله Morteza Moradi |
Department of Chemical Engineering, Faculty of Engineering, Shahid Chamran University of Ahvaz, Ahvaz, Iran.

Hedayat Azizpour |
Surface Phenomenon and Liquid-Liquid Extraction Research Lab, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.

Mahdyeh Yavari |
Surface Phenomenon and Liquid-Liquid Extraction Research Lab, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.

Nafise Khoshnevisan |
Surface Phenomenon and Liquid-Liquid Extraction Research Lab, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.

نشانی اینترنتی https://jchpe.ut.ac.ir/article_92760_3809f390ad1a63b4bf0d78e17fa0c75a.pdf
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