Compuational studies on the thermal conductivity of functionalized graphene oxide nanosheets

In this paper, the influence of alkyl functional groups with different chain length on thermal conductivity ofgraphene oxide nanosheets was studied using a reverse non-equilibrium molecular dynamics (RNEMD) simulation. Fourtypes of alkyl functionalized graphene oxide with functional groups containing six, twelve, sixteen and eighteen carbonatoms were investigated while the functional groups were bonded to the graphene oxide nanosheets both covalently andnon-covalently. The objective was to investigate the effect of functional groups length as well as functionalizationmechanisms on thermal conductivity of nanosheets. The results demonstrated that thermal conductivity decreases afteralkyl functionalization and reduces with an increase in the chain length of functional groups. Furthermore, investigationof mechanisms showed that the major portion of the reduction in thermal conductivity is due to the non-covalentfunctionalization.

Keywords:

Molecular dynamics simulation , Thermal conductivity , Alkyl functionalization , Graphene oxide