▎ 摘　　要

The organic functionalized modification of graphene surface is of great significance for the fabrication of graphene based composites. And the study of fold of alkyl groups under the constraint of alkanes is helpful for understanding the fold behavior of polymers. Molecular dynamics simulation was used to study the fold behavior of a single alkyl group on the graphene surface under the constraint of alkane chains. The fold details of alkyl groups were described. With the increasing of alkyl group length, the maximum fold time increases. The alkyl groups lengths determine their fold way. The C6 molecules and graphene surface both influence the orientation of alkyl group. The fold of alkyl groups has undergone two basic processes: adsorption and orientation. The time of alkyl group fold is also related to the length of alkyl group.