Comparison of the Adsorption of Sulfur Mustard on Graphene and Graphene Oxide: A Molecular Dynamics Simulation Study

In this work, the adsorption behaviour of sulfur mustard on graphene and graphene oxide wasstudied by molecular dynamics simulation. For this purpose, pair interaction energy and orientationaldistribution function analyses have been done to determine the adsorption properties. Results showed that thereis a specific interaction between sulfur mustard and graphene oxide (-17.175 kcal/mol) which is stronger thangraphene and correspond to parallel orientation of sulphur mustard near the surface of the adsorbent while thereare two distinct peaks in distribution of interaction energy between sulphur mustard and graphene (centered at -11.875 and -6.125 kcal/mol) and related to the parallel and tilted orientations of sulfur mustard on graphene.These findings indicates that graphene oxide may retain much more sulfur mustard than graphene, and can beused as a superior adsorbent against these type of chemical warfare agents.

کلیدواژه ها:

sulfur mustard ، graphene ، graphene oxide ، molecular dynamics simulation