Molecular dynamics simulations of the graphene sheet aggregation in dodecane
Molecular dynamics simulations are used to investigate the aggregation and behavior of two parallel graphene sheets (22.0–64.0 Å in length) in dodecane. The dodecane layer formed on the graphene surface leads to an energy barrier which slows the rate of the graphene aggregation process when the two sheets are totally separated by dodecane molecules. The graphene sheets aggregate in dodecane only when portions of one graphene sheet are in contact with another sheet. The aggregation rate depends on the combined structures of the two graphene sheets. The aggregation rate for two parallel graphene sheets in half contact with one another is constant since the relative sheet geometry and spacing are nearly constant in the transition region between sheets where dodecane molecules are being displaced during aggregation. The aggregation rate for partially overlapped graphene sheets becomes progressively slower as aggregation continues since the area not overlapped decreases as the aggregation proceeds.
KeywordsGraphene sheets Dodecane Aggregation Molecular dynamics Modeling and simulation Graphene-based composites
We wish to thank the High Performance Computing Collaboratory (HPC2) at Mississippi State University for computer time.
Compliance with ethical standards
This work was supported by the National Natural Science Foundation of China (grant number 51201183, 51501226) and the Fundamental Research Funds for the Central Universities (grant number 14CX02221A, 15CX08009A, and 16CX05017A).
Conflict of interest
The authors declare that they have no conflict of interest.
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