MODELS AND SIMULATIONS OF CO2 MOVING IN NANOPOROUS

Abstract

The mathematical models are used to develop molecular interactions
between CO2 molecule and zeolitic imidazolate framwork-8. These interactions are applied in molecular simulations of CO2 in ZIF-8 nanoporous
in order to understand the behaviors of diffusion process. The molecular moving part to the pore windows is explored by statistical geometry
analysis and some graphical snapshots.