Molecular Structure of Alklyated Graphene Oxide and Their Effects on Bulk Properties

Graphene and its derivatives have widely studied for decades as for their distinct mechanical, electrical and thermal properties. Especially graphene oxide (GO) could be made to centimeter scale material after alkylation process. However, it is not well known about their stoichiometry or microscopic structure of the molecules. To find out the underlying physics in relation between their molecular structure and bulk properties, grand canonical montecarlo (GCMC) and molecular dynamic simulation is being conducted.

Fig. Molecular structure of GO and lowly alkylated GO(L-GO) and highly alkylated GO(H-GO) (a). Layered structured of L-GO and G-GO (b). Young’s modulus of GO and alkylated GO calculated from molecular dynamics simulation. (c) Young’s modulus of layered GO and alkylated GO calculated from MD simulation (d). Experimental results of Young’s modulus measurement.