Molecular Simulation of Separation Process in Inorganic Membranes

The separation process of various molecules in inorganic membranes was investigated by using molecular dynamics, quantum chemical calculation, and computer graphics. It was indicated that an inorganic membrane with the high selective affinity to CO2 molecules is effective and efficient to separate CO2 molecules from the industrial exhaust gas even at high temperatures. The affinity of various membranes to CO2 and N2 molecules was quantitatively evaluated by quantum chemical calculations. The separation mechanism of water and various alcohol, such as methanol, ethanol, 1-propanol, and 2-propanol, in zeolite membranes was suggested. Moreover, the applicability of carbon nanotubes for the separation of organic molecules, such as 2, 6-dimetyl naphthalene and 2, 7-dimetyl naphthalene was also demonstrated.