Investigation of the Structure and Dynamics of Sarin Adsorption on Graphene Surfaces using Molecular Dynamics Simulation

In this work, the structural and dynamical properties of adsorption of sarin (GB) on graphene (GRA) surfaces as well as examining the effect of the number of graphene layers was studied by molecular dynamics simulation. For this purpose, mass density and orientational distributions and mean-square displacements analyses have been done. Structural analysis showed formation of a solid-like layer of 6 Å thick related to different orientations of GB molecules near all GRA surfaces with a density of about 2.2 times as large as that of the bulk. Mean square displacement (MSD) study demonstrates that the mobility of GB molecules on the surfaces are decreased, and there is no important difference between GRA surfaces.