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: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
University of Tehran
2023-12-01
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| Series: | Journal of Chemical and Petroleum Engineering |
| Subjects: | |
| Online Access: | https://jchpe.ut.ac.ir/article_92760_eff781831fc9f6aad206d60c42e6c1e7.pdf |