Grand Canonical Ensemble Monte Carlo Simulation for Determination of Pore Size of Activated Carbon

Abstract

Abstract: A grand canonical Ensemble Monte Carlo (GCEMC) simulation for determination of pore width of activated carbon has been carried out by using the adsorption of methane in activated carbon at 299 K.In our GCEMCsimulation, Non-polar methane molecule is modeled as a spherical Lennard-Jones molecule.Activated carbon is modeled as slit pores and the 10-4-3 potential is used for the description of the interaction between methane and a slit pore in the GCEMC simulation.In the simulation, by adjusting the parameter of pore size,the adsorption isotherms of different pore widths are obtained.Compared with experiment data of methane adsorbed in activated carbon, based on the statistical integral equation, the average pore width of activated carbon is solved, which indicates that a combination of GCEMC method and statistical integral equation is a new and useful tool for investigating the pore size distribution or the average pore width of macro-pore material.

Key words: Grand canonical ensemble, Monte Carlo simulation, Activated carbon, Adsorption of methane, Average micro-pore width

CLC Number:

O647.3

TrendMD:

CAO Da-Peng, WANG Wen-Chuan . Grand Canonical Ensemble Monte Carlo Simulation for Determination of Pore Size of Activated Carbon[J]. Chem. J. Chinese Universities, 2002, 23(5): 910.

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Grand Canonical Ensemble Monte Carlo Simulation for Determination of Pore Size of Activated Carbon

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