Graphene oxide nanosheets synthesized by ultrasound: Experiment versus MD simulation

The binding energy, deformation energy, and formation energy were calculated for GO structures as a function of OH groups with different O/C ratios using molecular dynamics (MD) simulation. The MD results showed that the GO with higher O/C and less OH groups has lower binding energy. This theoretical result confirmed the experimental data that GO-U20 has more chance to attach oxygen-containing functional groups than that of GO-U50.