Comparison of the Adsorption of Sulfur Mustard on Graphene and Graphene Oxide: A Molecular Dynamics Simulation Study
کد مقاله : 1149-PHYSCHEM20
لیلا ابراهیمی *1، علی خانلر خانی1، محمد رضا واعظی1، مهران ببری2
1پژوهشگاه مواد و انرژی
2آزمایشگاه تحقیقات شیمی دفاعی
چکیده مقاله:
In this work, the adsorption behaviour of sulfur mustard on graphene and graphene oxide was studied by molecular dynamics simulation. For this purpose, pair interaction energy and orientational distribution function analyses have been done to determine the adsorption properties. Results showed that there is a specific interaction between sulfur mustard and graphene oxide (-17.175 kcal/mol) which is stronger than graphene and correspond to parallel orientation of sulphur mustard near the surface of the adsorbent while there are 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 be used as a superior adsorbent against these type of chemical warfare agents.
کلیدواژه ها:
sulfur mustard; graphene; graphene oxide; molecular dynamics simulation
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