Journal of Materials Science

, Volume 52, Issue 10, pp 5672–5685 | Cite as

Effect of graphene dispersion on the equilibrium structure and deformation of graphene/eicosane composites as surrogates for graphene/polyethylene composites: a molecular dynamics simulation

  • Shenghui Chen
  • Qiang Lv
  • Zhikun Wang
  • Chunling Li
  • Charles U. PittmanJr.
  • Steven R. Gwaltney
  • Shuangqing Sun
  • Songqing Hu
Original Paper


Molecular dynamics simulations are used to investigate the effect of graphene dispersion on the equilibrium structure and deformation of graphene/eicosane composites. Two graphene sheets with four different interlayer distances are incorporated, respectively, into a eicosane matrix to form graphene/eicosane composites representing different graphene dispersions. With greater graphene dispersion, the “adsorption solidification” of the eicosane increases, where eicosane molecular lamination, orientation, and extension become more uniform and stronger. In addition, eicosane molecular motion is inhibited more in the direction perpendicular to graphene surfaces. When these graphene/eicosane composites are deformed, the free volume initially increases slowly due to small, scattered voids. After reaching the yield strains, the free volume rises sharply as the structures of composites are damaged, and small voids merge into large voids. The damage always occurs in the region of the composite with the weakest “adsorption solidification.” Since this effect is stronger when the graphene sheets are more dispersed, more complete dispersion results in higher composite yield stresses. Lessons from these simulations may provide some insights into graphene/polyethylene composites, where suitable models would require very long equilibration times.


Free Volume Graphene Sheet Adsorption Layer Reduce Graphene Oxide Bulk Phase 



This work is supported by the National Natural Science Foundation of China (51501226 and 51201183) and the Fundamental Research Funds for the Central Universities (15CX08009A, 15CX02066A and 14CX02221A). Shenghui Chen wishes to thank Dr. Thomas E. Lacy (Mississippi State University) for the helpful discussions with him.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.


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Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  • Shenghui Chen
    • 1
  • Qiang Lv
    • 1
  • Zhikun Wang
    • 1
  • Chunling Li
    • 1
  • Charles U. PittmanJr.
    • 2
  • Steven R. Gwaltney
    • 2
  • Shuangqing Sun
    • 1
  • Songqing Hu
    • 1
    • 3
  1. 1.College of ScienceChina University of Petroleum (East China)QingdaoPeople’s Republic of China
  2. 2.Department of ChemistryMississippi State UniversityMississippi StateUSA
  3. 3.Key Laboratory of New Energy Physics and Materials Science in Universities of ShandongChina University of Petroleum (East China)QingdaoChina

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