Structure and Property of Alkylated Graphene Oxide Depending on the Chain Length: Grand Canonical Monte Carlo-Molecular Dynamics Approach

Herein, we present all-atomistic molecular dynamics (MD)
simulations
of alkylated graphene oxides (AGOs), which involve the following two
key procedures: (1) the structures of AGOs were determined using ab
initio and grand canonical Monte Carlo simulations and (2) the AGO
sheets were assembled and simulated in a layered structure using MD
simulation and the physical properties were calculated based on the
results. To investigate the effects of the chain length of the alkyl
groups on the structure and properties of AGO-based materials, we
performed two-step simulations, involving (1) equilibration of layered
AGOs and (2) tensile tests. The results showed that longer alkyl chains
reduce the interlayer distance and increase the density of the layered
structure. Young’s moduli of the layered structures were evaluated
using the developed method and were found to increase with increasing
alkyl chain length.