Citation:
Lev D. Gelb and K. E. Gubbins, AIChE Symposium Series 97 #325 (2001) 292-295

Abstract: Molecular simulation studies of the adsorption and desorption of gases in models of controlled-pore glasses and their structural properties are discussed. The connections between materials characterization methods, capillary phase equilibria, and structural models are examined. Computer simulation studies of this type offer the possibility of significantly advancing our understanding of nano-scale phenomena and nano-structured materials in ways which are not presently possible through experimental studies.