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Adhesion and peeling of a Fugu coal molecule on a graphene substrate: molecular dynamics simulations
Science China Physics, Mechanics & Astronomy ( IF 6.4 ) Pub Date : 2020-05-11 , DOI: 10.1007/s11433-020-1542-6
Peng Hao , YaLin Luan , Qing Wang , JianLin Liu

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.

中文翻译:

Fugu煤分子在石墨烯基底上的粘附和剥离:分子动力学模拟

必须控制地下煤矿开采过程中产生的煤尘,因为它会引起严重的健康问题,例如尘肺。在目前的工作中,我们使用分子动力学(MD)模拟对煤分子在石墨烯上的粘附和剥离过程进行了全面研究。首先,我们模拟了煤分子在石墨烯基底上的粘附力,其中分析了临界粘附距离和粘附力。接下来,模拟了煤分子从基底上剥离的过程,讨论了其平衡构型,加载位置,剥离力和剥离角。在将MD模拟结果与连续模型相比较后,我们得出结论,它们具有极好的一致性。
更新日期:2020-05-11
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