Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics Simulation
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...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
University of Tehran
2023-12-01
|
| Series: | Journal of Chemical and Petroleum Engineering |
| Subjects: | |
| Online Access: | https://jchpe.ut.ac.ir/article_92760_eff781831fc9f6aad206d60c42e6c1e7.pdf |
| _version_ | 1827387539737018368 |
|---|---|
| author | Morteza Moradi Hedayat Azizpour Mahdyeh Yavari Nafise Khoshnevisan |
| author_facet | Morteza Moradi Hedayat Azizpour Mahdyeh Yavari Nafise Khoshnevisan |
| author_sort | Morteza Moradi |
| collection | DOAJ |
| description | 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”. |
| first_indexed | 2024-03-08T16:03:41Z |
| format | Article |
| id | doaj.art-901d84bbb50a4e42a8db9dde362211c6 |
| institution | Directory Open Access Journal |
| issn | 2423-673X 2423-6721 |
| language | English |
| last_indexed | 2024-03-08T16:03:41Z |
| publishDate | 2023-12-01 |
| publisher | University of Tehran |
| record_format | Article |
| series | Journal of Chemical and Petroleum Engineering |
| spelling | doaj.art-901d84bbb50a4e42a8db9dde362211c62024-01-08T08:42:01ZengUniversity of TehranJournal of Chemical and Petroleum Engineering2423-673X2423-67212023-12-0157219920710.22059/jchpe.2023.359908.143692760Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics SimulationMorteza Moradi0Hedayat Azizpour1Mahdyeh Yavari2Nafise Khoshnevisan3Department of Chemical Engineering, Faculty of Engineering, Shahid Chamran University of Ahvaz, Ahvaz, Iran.Surface Phenomenon and Liquid-Liquid Extraction Research Lab, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.Surface Phenomenon and Liquid-Liquid Extraction Research Lab, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.Surface Phenomenon and Liquid-Liquid Extraction Research Lab, School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.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”.https://jchpe.ut.ac.ir/article_92760_eff781831fc9f6aad206d60c42e6c1e7.pdfbenzene/hexane mixturesdiffusion coefficientmolecular dynamics simulationmaterials studio |
| spellingShingle | Morteza Moradi Hedayat Azizpour Mahdyeh Yavari Nafise Khoshnevisan Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics Simulation Journal of Chemical and Petroleum Engineering benzene/hexane mixtures diffusion coefficient molecular dynamics simulation materials studio |
| title | Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics Simulation |
| title_full | Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics Simulation |
| title_fullStr | Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics Simulation |
| title_full_unstemmed | Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics Simulation |
| title_short | Estimation of Diffusion Coefficient of Benzene/Hexane Mixtures by Molecular Dynamics Simulation |
| title_sort | estimation of diffusion coefficient of benzene hexane mixtures by molecular dynamics simulation |
| topic | benzene/hexane mixtures diffusion coefficient molecular dynamics simulation materials studio |
| url | https://jchpe.ut.ac.ir/article_92760_eff781831fc9f6aad206d60c42e6c1e7.pdf |
| work_keys_str_mv | AT mortezamoradi estimationofdiffusioncoefficientofbenzenehexanemixturesbymoleculardynamicssimulation AT hedayatazizpour estimationofdiffusioncoefficientofbenzenehexanemixturesbymoleculardynamicssimulation AT mahdyehyavari estimationofdiffusioncoefficientofbenzenehexanemixturesbymoleculardynamicssimulation AT nafisekhoshnevisan estimationofdiffusioncoefficientofbenzenehexanemixturesbymoleculardynamicssimulation |