Molecular Dynamics Simulations Study The Folding Behavior Of Alkyl Groups On The Surface Of Alkyl-modified Graphene When N-alkanes Are Oriented

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 contents of this thesis are as follows:1.First,The fold behaviors of alkyl groups on graphene surface under the constraint of alkanes were discussed.The alkyl groups with different lengths have different fold behaviors.The fold of alkyl groups are influenced by the n-alkane chain and the graphene surface.The fold of alkyl groups undergo two basic processes:adsorption,orientation.With increasing alkyl group length,the maximum number and region of alkyl group fold increase.The alkyl group is parallel to the n-alkane molecules in the ordered orientation regions,and the fold length of the alkyl groups are about the length of the n-alkane chain.2.The influences of the length of n-alkane chain and simulation temperature on the fold behavior of alkyl groups on graphene surface are investigated.The alkyl group on the graphene surface is perpendicular to the surface under the confine of short n-alkane chains.The alkyl group constrained by long n-alkane chains is parallel to the surface of graphene.The alkyl group is prone to fold at relatively low temperatures.The maximum fold number of alkyl groups increases with the decrease of n-alkane chain length.When the n-alkane chain molecules form a perpendicular ordered structure on the graphene surface,the fold length of the alkyl group is almost equal to the linear length of the n-alkane chain.