A molecular dynamics study on magnetic imidazolium-based ionic liquids: the effect of an external magnetic field

A Daneshvar and M Moosavi and H Sabzyan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 13070-13083 (2020).

DOI: 10.1039/c9cp06994a

In this paper, we have reported a molecular dynamics (MD) study on the properties of three different magnetic imidazolium-based ionic liquids in the absence and presence of an external magnetic field. In this regard, the volumetric properties such as density and isobaric expansion coefficient, dynamical properties, namely, viscosity, mean square displacement of ions, diffusion coefficients, transport numbers of cations and anions, and electrical conductivity, and structural properties such as radial distribution function (RDF) and spatial distribution function (SDF) of emimFeCl4, bmimFeCl4 and hmimFeCl4 have been studied at different temperatures using molecular dynamics simulations. After studying the different volumetric, structural, and dynamical properties of the above-mentioned magnetic ILs in the absence of a magnetic field, we investigated the effect of an external magnetic field on the structural properties of one of these systems,i.e., bmimFeCl4. In this regard, we established different contributions in the interactions between the external magnetic field and the studied magnetic ionic liquid (MIL). The number density profiles of the studied MIL before and after imposing an external magnetic field of 1.5 T showed a significant variation in the molecular distribution. The results indicated that the external magnetic field reduced the intensity of RDFs due to the reduction in the interactions between different ion sites as a result of changes in their orientations. After applying the external magnetic field, it was observed that due to the oppositely directed forces on the cations and anions, they moved in opposite directions. The snapshots showed that the static motion of the anion was smaller because of its small size. In the presence of an external magnetic field, the ions distributed more homogeneously compared to that observed in the absence of this field. The results of this study can be used in the rational and accurate design of viscomagnetic fluids and reaction systems in the presence and absence of magnetic fields.

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