Covalent organic framework (COF) membrane materials are
being increasingly
utilized in gas separation processes due to their low-carbon, clean,
and efficient properties. These materials are expected to have large-scale
industrial applications in natural gas clean-up and separation processes.
The separation effects of COFs materials vary for the CO2 membrane separation process, which has a significant impact on gas
recovery. This paper aims to compare the mass transfer patterns of
different COFs to separate CO2 and to expose the mechanism
of separation. Employing a combination of Monte Carlo (GCMC) and molecular
dynamics (MD) methods, this paper analyzes the mass transfer behaviors
of CO2 separation from CH4/CO2. The
study also examines the thermodynamic parameters, such as separation
temperature, separation pressure, and gas components, to reveal the
properties of CO2 separation from different COFs and the
transport rules of gas molecules at the microscopic level. The findings
suggest that pore size, CO2 concentration, and lower temperature
environment contribute to the ability of CO2 adsorption.
Additionally, COFs with oxygen-containing groups (NUS-2, COF-5, etc.)
have better diffusion separation ability, and the AA stacking forms
should be maintained during the process of completing the diffusion
separation CO2. This paper could provide the essential
basis for the design and adjustment of the structure of COFs and the
enhancement of the gas membrane separation technology.