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Molecular Modeling of Adsorption in Carbon Nanotubes
Author(s) -
Düren T.,
Keil F. J.
Publication year - 2001
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/1521-4125(200107)24:7<698::aid-ceat698>3.0.co;2-m
Subject(s) - adsorption , carbon nanotube , nanoporous , porous medium , molecular dynamics , materials science , molecule , nanotechnology , activated carbon , carbon fibers , chemical engineering , porosity , chemical physics , chemistry , computational chemistry , organic chemistry , composite material , engineering , composite number
Understanding the transport and adsorption properties of mixtures in porous materials is desirable for technologically important media such as activated carbon. On the molecular level, these processes are not fully understood in nanoporous materials, complicated by interactions between the adsorbed molecules and the pore walls. Molecular simulations can give a deeper insight into the phenomena. This paper investigates the adsorption of CH 4 and CF 4 , and their mixtures, in carbon nanotubes.