Open AccessPore Characterization of Carbonaceous Materials by DFT and GCMC Simulations: A Review
Author(s) -
D.D. Do,
H.D. Do
Publication year - 2003
Publication title -
adsorption science and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.682
H-Index - 36
eISSN - 2048-4038
pISSN - 0263-6174
DOI - 10.1260/026361703769645753
Subject(s) - adsorption , characterization (materials science) , carbon fibers , density functional theory , chemistry , activated carbon , monte carlo method , carbon nanotube , chemical engineering , nanotechnology , computational chemistry , materials science , composite material , statistics , mathematics , composite number , engineering
A review is given of the pore characterization of carbonaceous materials, including activated carbon, carbon fibres, carbon nanotubes, etc., using adsorption techniques. Since the pores of carbon media are mostly of molecular dimensions, the appropriate modern tools for the analysis of adsorption isotherms are grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT). These techniques are presented and applications of such tools in the derivation of pore-size distribution highlighted.