A Molecular Dynamics Simulation of the Toluene-Water Interface in the Presence of an External Magnetic Field


1 Mechanical Engineering Department, University of Tabriz, Tabriz, East Azerbaijan, 5166616471, Iran

2 Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran


Among the current techniques in the stabilizing the emulsion, the magnetic treatment is attracting more attention during past years. In this work, a molecular dynamics simulation was performed to investigate the effect of an external magnetic field on the toluene-water interface. An extended version of Nanoscale Molecular Dynamics (NAMD) source code including the magnetic field feature was used to do all MD calculations. The radial distribution function (RDF), the integration RDF, and the non-bonded energy of three pairs atoms, beside the interfacial tension (IFT) values in the presence of different magnetic field intensities have been calculated and reported in this paper. The changes in the potential of the interaction has been proved by analyzing the RDF and integration RDF plots. The obtained results showed that the increase of IFT is only appeared within a specific range of magnetic field intensities. Moreover, the IFT decreases when the magnetic field intensity is increased. The simulation results provide an elementary understanding of the applying magnetic treatment as a technique in the preparing of emulsion system.


Volume 13, Issue 6
November 2020
Pages 1975-1983
  • Received: 25 January 2020
  • Revised: 02 May 2020
  • Accepted: 13 May 2020
  • First Publish Date: 12 August 2020