470750 Monte Carlo Simulation of High Pressure CO2 Adsorption Isotherms for Characterization of Micro-Mesoporous Carbons
This work presents a novel adsorption model for CO2 adsorption in heterogeneous (rough) carbon nanopores at 273 K, calculated using Hybrid Reverse (HR) and Grand Canonical (GC) Monte Carlo. The models of slit-shaped and cylindrical pores are developed using heterogeneous pore walls, which molecular structure is fitted with HRMC to the radial distribution function of a reference amorphous carbon. Validation of model parameters is done by: (1) vapor-liquid equilibrium calculations in a bulk system; (2) prediction of adsorption isotherm on graphite surface; (3) comparison of the isotherms with experimental data and the QSDFT isotherms. The calculated isotherms are combined into adsorption kernels and used to generate the surface area, pore volume, and pore size distribution of several characteristic carbon materials.
1. Cimino R., C.K., Thommes M. and Neimark A. V., Characterization of Hierarchically Structured Porous Carbons by High Pressure CO2 Adsorption.