MD Simulation Of Physical Adsorption In Nanopores

This study is financially supported by the Project (973).This study focuses on the adsorption in nanopores by molecular dynamic simulation (MD).These years, solid adsorption used in heat pumps and refrigerating/air- conditioning systems has been rapidly developed and saved energy because of the demands in the field of energy and environment. Most of molecular sieve diameters lie within the nano-scale, but the classical condensation theories show some limitations in explaining the adsorption phenomenon in nanopores. Comparatively, the molecular dynamic (MD) can overcome these shortcomings and can be applied in the research of adsorption in the nanopores.This study mainly includes two parts, one is the study on adsorption equilibrium in cylindrical nanopores, and the other is that on the adsorption in carbon-nanotubes.In the first part, a new potential model is introduced, and the isotherms for different nano-pore diameters are obtained. The adsorption phase has been presented, which has different fluid structure compared to liquid phase. Some particle configurations of the adsorbed phase are given.In the second part, the study argues some special properties of carbon-nanotubes and simulates the adsorption in the nanotubes. A proper potential function and boundary condition are introduced. Furthermore, the adsorption out of the tubes is considered, and the isotherms of nanotubes are obtained. Finally, some experiments are carried out to examine the results of molecular dynamic simulation.