Molecular dynamics simulation of the magnetic field influence on the oil-water interface

In this study, by using molecular dynamics simulations the effects of applying an external magnetic field on the interfacial tension of water-toluene system are investigated in the presence of asphaltenes molecules. In this paper, we present a modified velocity-Verlet algorithm that enables the NAMD...

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Bibliographic Details
Published in:Fluid phase equilibria 2020-11, Vol.522, p.112761, Article 112761
Main Authors: Khajeh, Kosar, Aminfar, Habib, Mohammadpourfard, Mousa
Format: Article
Language:English
Subjects:
Asphaltenes molecule
Hydrogen bonding
Interfacial tension
Magnetic field
Velocity verlet algorithm
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Summary:In this study, by using molecular dynamics simulations the effects of applying an external magnetic field on the interfacial tension of water-toluene system are investigated in the presence of asphaltenes molecules. In this paper, we present a modified velocity-Verlet algorithm that enables the NAMD source code to perform the magnetic field force as a new feature. The results of the simulations demonstrate that performing the magnetic field results in approximately 25% reduction in IFT. The reported results in the present investigation clarify the basic mechanisms for the effectiveness of the magnetic field on the interfacial behavior. The obtained result denotes that the number of hydrogen bonding between water and asphaltenes molecules increases when the magnetic field imposes to the interfacial system. The finding from this study will not only result in deep understanding of the magnetic treatment in the petroleum processing, but will also provide information for many other industrial applications including the liquid interface.
ISSN:0378-3812
1879-0224
DOI:10.1016/j.fluid.2020.112761