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New Virtual Porous Carbons Based on Carbon EDIP Potential and Monte Carlo Simulations

机译：基于碳EDIP势和Monte Carlo模拟的新型虚拟多孔碳

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Using simple Metropolis Monte Carlo simulations, the series of virtual porous carbons (VPCs) is generated. During the computations, the carbon EDIP potential is employed. Structures in the series have systematically changing porosity due to the differences in the carbon density. The obtained VPCs are similar to the model proposed by Harris et al., but they do not show its main drawback, because they contain curved fullerene-like sheets, which are interconnected and form one three-dimensional structure. The porosity of VPCs is characterised using a simple geometrical method proposed by Bhattacharya and Gubbins. In order to confirm the reality of the obtained new model carbons and their usefulness for modelling of adsorption phenomena, Monte Carlo simulations of argon adsorption on them are performed. The obtained isotherms are analysed using standard adsorption methods like s-plots, adsorption potential distributions curves and Dubinin-Astakhov model. The results reveal a close relationship between the systematic changes in the porosity and the adsorption properties. The observed regularities correspond with experimental observations and theoretical studies.
机译：使用简单的Metropolis蒙特卡洛模拟，可以生成一系列虚拟多孔碳（VPC）。在计算过程中，采用了碳EDIP电位。由于碳密度的差异，该系列中的结构具有系统地改变的孔隙率。所获得的VPC与Harris等人提出的模型相似，但是它们没有显示出主要缺点，因为它们包含弯曲的富勒烯状薄片，它们相互连接并形成一个三维结构。 VPC的孔隙率使用Bhattacharya和Gubbins提出的简单几何方法进行表征。为了确认所获得的新模型碳的真实性及其对吸附现象建模的有用性，对它们上的氩吸附进行了蒙特卡洛模拟。使用标准吸附方法（例如s-图，吸附势分布曲线和Dubinin-Astakhov模型）分析获得的等温线。结果揭示了孔隙度的系统变化与吸附性能之间的密切关系。观察到的规律与实验观察和理论研究相对应。

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