We are pleased to invite you to the SCL seminar of the Scientific Computing Laboratory, Center for the Study of Complex Systems,  which will be held on Thursday, 18 April 2019 at 14:00 in the library reading room “Dr. Dragan Popović" of the Institute of Physics Belgrade.

Mr. Miljan Dašić will present selected results from his Ph.D. thesis in a talk entitled

Modeling the behavior of confined dipolar configurations and ionic liquids

Abstract of the talk:

Self-assembly of hard spheres with permanent dipole moment under cylindrical confinement, (dipolar helices composed of dipolar hard spheres) has been investigated [1]. An approach for studying mesoscopic phenomena related to the lubrication with ionic liquids based on coarse-grained molecular dynamics simulations has been developed [2, 3, 4]. Two generic models of ionic liquid, i.e., salt model (SM) [2, 3] and tailed model (TM) [4] have been implemented. The behavior of both bulk and confined ionic liquids has been carefully studied under static and dynamic conditions. The similarity of dipolar configurations and ionic liquids comes from the fact that their structure and behavior are governed by long-range interactions: dipole-dipole interaction (which is in addition anisotropic) and Coulombic interaction. Lekner method for summing the dipole-dipole interactions of 1D periodic structures has been applied for studying dipolar configurations, while MSM (multi-level summation) method for handling Coulombic interactions has been applied in the study of ionic liquids. A clear emergence of ordered structures (geometrically regular dipolar configurations and alternating ionic liquid layers) is a clear consequence of long-range interactions.

References:
[1] I. Stanković, M. Dašić and R. Messina, “Structure and cohesive energy of dipolar helices”, Soft Matter 12, 3056 (2016)
[2] K. Gkagkas, V. Ponnuchamy, M. Dašić and I. Stanković, “Molecular dynamics investigation of a model ionic liquid lubricant for automotive applications”, Tribology International 113, 83 (2017)
[3] M. Dašić, I. Stanković and K. Gkagkas, “Influence of confinement on flow and lubrication properties of a salt model ionic liquid investigated with molecular dynamics”, The European Physical Journal E 41, 130 (2018)
[4] M. Dašić, I. Stanković and K. Gkagkas, “Molecular dynamics investigation of the influence of the shape of the cation on the structure and lubrication properties of ionic liquids”, Physical Chemistry Chemical Physics 21, 4375 (2019)

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