Investigating cylindrical porous materials using NLDFT and GCMC analysis

This application note examines the use of nonlocalized density functional theory (NLDFT) and grand canonical Monte Carlo (GCMC) simulation methods to analyze the pore size distribution and pore volume of materials with cylindrical pore structures, including zeolites and mesoporous silica. By comparing results obtained using nitrogen and argon adsorption isotherms, the study highlights key differences between NLDFT and GCMC approaches and demonstrates that GCMC provides more accurate pore size and volume estimates for microporous and mesoporous cylindrical materials.