The separation of CO2 from CH4 is an industrially important process, and polymeric membranes have the potential to greatly increase the efficiency of current separation techniques. In this work, we evaluate four novel sulfur-containing polymers of intrinsic microporosity (PIMs) for use in CO2/CH4 gas separation membranes through the use of molecular simulations. Using a three-step multi-scale approach, we found that the CO2/CH4 separation ability of PIMs is directly correlated with the number of polar groups per repeat unit, and sulfur PIMs may be profoundly improved upon by a post-polymerization oxidation to contain sulfonyl functionalities. In addition, a quantitative structure�property relationship model was constructed to correlate the polymer's essential characteristic to the selectivity under those conditions, which, moving forward, will allow for the predictive screening of many PIM functionalities. The results presented in this work should facilitate the design of new intrinsically microporous polymer membranes with increased CO2/CH4 gas separation performance.

Toward effective CO<sub>2</sub>/CH<sub>4</sub> separations by sulfur-containing PIMs: Insight from molecular simulations

245th National Meeting (2013)

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Toward effective CO2/CH4 separations by sulfur-containing PIMs: Insight from molecular simulations

Toward effective CO₂/CH₄ separations by sulfur-containing PIMs: Insight from molecular simulations