Molecular simulation and density function theory for the CO2 capture in porous materials

Abstract

Carbon capture and storage (CCS) has been one of most pressing issues in environmental protection. CO2 capture from flue gas and natural gas by using porous adsorbents is considered to be a cost-effective and technically feasible method. In this work, molecular simulation including Monte Carlo (MC) and molecular dynamics (MD) methods and the three-dimensional density functional theory (DFT) were adopted to study the adsorption and diffusion of gas molecules in the different adsorbents.