Adsorption and surface were observed using molecular dynamics simulation. The simulation scheme was applied to an amorphous silica membrane. The number of adsorbed molecules was counted and an adsorption isotherm was identified. Gas permeation was also simulated, and the results were compared with experimental data. Carbon dioxide permeability was investigated for the pressure change.

Observation of Adsorption and Permeation Phenomena in Silica Membrane System Through Molecular Dynamics Simulation. Chang, W., Lee, T.Y.: Computer Aided Chemical Engineering, 2003, 15[C], 1159-64. See also: Computers and Chemical Engineering, 2004, 29[1], 209-16