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Density and surface tension of propanol and propanol-water mixtures using molecular dynamic simulations
Joint Authors
al-Ali, Muhammad
al-Salman, R. M.
Abu Ghazalah, H. A.
Ubaydat, A. A.
Khasawinah, K.
Source
Issue
Vol. 12, Issue 3 (31 Dec. 2019), pp.201-207, 7 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2019-12-31
Country of Publication
Jordan
No. of Pages
7
Main Subjects
Abstract EN
Optimized Potentials for Liquid Simulations-All Atoms (OPLS-AA) and Transferable Potentials for Phase Equilibria-United Atom (TraPPE-UA) have been examined with two water models (TIP4P and SPC/E) to estimate the density and the surface tension for unary propanol and binary propanol-water mixtures.
While both models predicted the experimental trend of the density for the unary system as a function of temperature and for the binary mixtures as a function of mole fraction of propanol, TraPPE-UA shows better fit with experimental data of pure propanol at low temperatures range (200K-300K).
On the other hand, for the surface tension, TraPPE-UA provides a better agreement with the experimental data for pure propanol, while OPLS-AA shows better agreement for the binary mixtures at 300K for the entire mole fraction of propanol (0-1).
The density profiles of the mixtures show that the structure of the mixtures changes from core-shell at low mole fractions of propanol to well-mixed at high concentrations of propanol
American Psychological Association (APA)
Khasawinah, K.& al-Ali, Muhammad& al-Salman, R. M.& Abu Ghazalah, H. A.& Ubaydat, A. A.. 2019. Density and surface tension of propanol and propanol-water mixtures using molecular dynamic simulations. Jordan Journal of Physics،Vol. 12, no. 3, pp.201-207.
https://search.emarefa.net/detail/BIM-1246327
Modern Language Association (MLA)
Khasawinah, K.…[et al.]. Density and surface tension of propanol and propanol-water mixtures using molecular dynamic simulations. Jordan Journal of Physics Vol. 12, no. 3 (2019), pp.201-207.
https://search.emarefa.net/detail/BIM-1246327
American Medical Association (AMA)
Khasawinah, K.& al-Ali, Muhammad& al-Salman, R. M.& Abu Ghazalah, H. A.& Ubaydat, A. A.. Density and surface tension of propanol and propanol-water mixtures using molecular dynamic simulations. Jordan Journal of Physics. 2019. Vol. 12, no. 3, pp.201-207.
https://search.emarefa.net/detail/BIM-1246327
Data Type
Journal Articles
Language
English
Notes
Record ID
BIM-1246327