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Aggregation behavior of partially contacted graphene sheets in six-carbon alkanes: all-atom molecular dynamics simulation

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Abstract

Molecular dynamics simulations are used to investigate the aggregation of the cross-contacted and non-cross-contacted graphene sheets in n-hexane, 2,3-dimethylbutane, and cyclohexane solvents. The results show that the main driving force of the graphene aggregation is the interaction between the graphene sheets, and the interaction between solvent molecules also contributes to the aggregation slightly. The initial graphene configurations and the solvent molecule structures both have effects on the graphene aggregation speed. Specifically, the cross-contacted graphene sheets aggregate faster than the non-cross-contacted configuration, since the interaction between the graphene sheets is larger and the direction of this interaction is conducive to pushing away the solvent molecules adsorbed on the graphene surface. The graphene aggregation speed is larger in n-hexane mainly since the mobility of the solvent molecules is higher than the other two solvents, while the interaction between graphenes/solvents has little influence for the systems used in this work. This work provides useful insights into the graphene aggregation in the solvents with different initial graphene configurations and solvent molecule structures.

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All data concerning the results of this study is shown in this manuscript, and raw material may be sent upon request.

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Funding

This research is sponsored by the National Natural Science Foundation of China (Grant No. 12104202). We acknowledge Projects ZR2019PA005 supported by Shandong Provincial Natural Science Foundation.

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Authors and Affiliations

  1. School of Physics and Optoelectronic Engineering, Ludong University, Yantai, 264025, China

    Shenghui Chen, Quanjiang Li, Di He, Yanli Liu, Li Wang & Meishan Wang

  2. School of Integrated Circuits, Ludong University, Yantai, 264025, China

    Meishan Wang

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  1. Shenghui Chen
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  2. Quanjiang Li
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  3. Di He
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  4. Yanli Liu
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  5. Li Wang
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Contributions

S Chen: investigation, formal analysis, validation, writing (original draft). Q Li: methodology, writing (original draft), validation. D He: formal analysis, writing (review and editing). Y Liu: conceptualization, methodology, writing (review and editing). Li Wang: conceptualization, methodology. M Wang: computing resource, writing (review and editing).

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Correspondence to Quanjiang Li or Meishan Wang.

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Chen, S., Li, Q., He, D. et al. Aggregation behavior of partially contacted graphene sheets in six-carbon alkanes: all-atom molecular dynamics simulation. J Mol Model 28, 169 (2022). https://doi.org/10.1007/s00894-022-05164-1

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  • DOI: https://doi.org/10.1007/s00894-022-05164-1

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