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

Furmaniak S.

Computational Methods in Science and Technology

2013

Vol. 19, No. 1

47--57

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 αs-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.