Exploring CO2/CH4 separation potential of cellulose acetate-based membranes through molecular simulation

Abstract. The separation of CO2 from natural gas is a critical process for meeting methane product specifications and mitigating greenhouse gas emissions. While conventional separation methods are often complex, energy-intensive, and costly, membrane separation technology has emerged as a promising alternative due to its energy efficiency, simple design, scalability, and small footprint. This study focuses on cellulose acetate (CA)-based membranes for CO2/CH4 separation. The physical properties of CA membranes, including density, fractional free volume, and gas transport behaviors, are evaluated through molecular simulations using Material Studio software. The simulated CO2 affinity and separation performance are validated against experimental data, demonstrating the accuracy of the computational approach. The findings contribute to the development of efficient and sustainable membrane solutions for CO2 capture from natural gas, aligning with goals of environmental impact mitigation and energy- efficient processes. The insights from simulations and experimental validation provide a foundation for further optimization and scale-up of CA-based membranes for industrial gas separation applications.