MOLECULAR DYNAMICS SIMULATION OF GAS ADSORPTION AND ABSORPTION IN NANOTUBES

Abstract

Physi- and chemisorption are considered within the framework of classical and quantum molecular dynamics and density functional theory. We analyze coating (adsorption of metal monolayer) of carbon nanotubes as the cause of gas adsorption enhancement. Coarse-graining of less relevant degrees of freedom to obtain Hamiltonians spanning large length and time scales is a successful approach. The diffusion of adsorbed substances is modeled as well. Carbon nanotubes are regarded as mass conveyors as an application of diffusion. Charge fluctuations of electron density of the adsorbed molecules and of the carbon tube are the sources of metastability of the physisorption states.