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Adhesion and peeling of a Fugu coal molecule on a graphene substrate: molecular dynamics simulations

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Abstract

Controlling coal dust produced in the process of underground coal mining is imperative because it can cause serious health problems, such as pneumoconiosis. In the present work, we have conducted a comprehensive investigation of the adhesion and peeling process of a coal molecule on graphene using molecular dynamics (MD) simulation. First, we simulate the adhesion of a coal molecule on a graphene substrate, where the critical adhesion distance and adhesion force are analyzed. Next, the process of a coal molecule peeled from the substrate is simulated, the equilibrium configurations, loading position, peeling force, and peeling angle of which are discussed. After comparing the MD simulation results with those of continuum models, we conclude that they are in excellent agreement. These analyses have deepened our understanding of the interplay between coal molecules and solid surfaces, which may prove beneficial when creating scientific methods of dust control.

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Authors and Affiliations

  1. College of Energy and Mining Engineering, Shandong University of Science and Technology, Qingdao, 266590, China

    Peng Hao

  2. College of Pipeline and Civil Engineering, China University of Petroleum (East China), Qingdao, 266580, China

    Peng Hao, YaLin Luan & JianLin Liu

  3. College of Civil Engineering and Architecture, Shandong University of Science and Technology, Qingdao, 266590, China

    Qing Wang

Authors
  1. Peng Hao
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  2. YaLin Luan
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  3. Qing Wang
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  4. JianLin Liu
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Corresponding authors

Correspondence to Qing Wang or JianLin Liu.

Additional information

This work was supported by the National Natural Science Foundation of China (Grant No. 11972375), the Natural Science Foundation of Shandong Province (Grant No. ZR2017MA013), and the Scientific Research Foundation of Shandong University of Science and Technology for Recruited Talents (Grant No. 2013RCJJ025).

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Hao, P., Luan, Y., Wang, Q. et al. Adhesion and peeling of a Fugu coal molecule on a graphene substrate: molecular dynamics simulations. Sci. China Phys. Mech. Astron. 63, 294613 (2020). https://doi.org/10.1007/s11433-020-1542-6

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  • DOI: https://doi.org/10.1007/s11433-020-1542-6

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