1. Molecular Design of Stable Graphene Nano-Sheets Dispersions
Alberto Striolo
The University of Oklahoma - School of Chemical Biological and Materials Engineering
Using equilibrium molecular dynamics simulations we demonstrated that it is possible to produce stable dispersions of graphene sheets of 54 and 96 carbon atoms in organic oils. The molecular mechanism responsible for the stabilization is an effective graphene sheet – graphene sheet repulsion induced by the excluded volume of the branched functional groups grafted to the edges of the graphene sheets.
Figure caption: Schematic of one graphene sheet functionalized with 6 branched alkanes of 11 carbon atoms each (top left), top and side views of contour plots (top right) for the density of functional groups around the graphene sheet, and representative simulation snapshot for 5 functionalized graphene sheets dispersed in n-octane at 300K (bottom).