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Modelling the interaction of graphene oxide using an atomistic-continuum model

机译:使用原子连续模型对氧化石墨烯的相互作用进行建模

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In this paper, we construct a continuum model for graphene oxide based upon the Lerf-Klinowski structure to investigate the interaction forces between sheets of graphene oxide. We use the Lennard-Jones potential and coulombic potential to determine the total potential energy between sheets of graphene oxide. We analytically calculate the interaction forces within the system using sums of hypergeometric functions. Our model is then modified to investigate different levels of hydration and oxidation within the system. Our investigations are reconstructed using the LAMMPS molecular dynamics simulator and we find that the analytical solution quickly and effectively calculates results that match well against our simulation data and values taken from literature.
机译:在本文中,我们基于Lerf-Klinowski结构构造了氧化石墨烯的连续模型,以研究氧化石墨烯片之间的相互作用力。我们使用Lennard-Jones势和库仑势来确定氧化石墨烯片之间的总势能。我们使用超几何函数的总和来分析计算系统内的相互作用力。然后修改我们的模型,以研究系统中不同程度的水合和氧化。我们的研究是使用LAMMPS分子动力学模拟器进行重建的,我们发现该分析解决方案可以快速有效地计算出与我们的模拟数据和来自文献的值相匹配的结果。

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