(478e) Large-Scale Screening of Metal-Organic Frameworks (MOF) for CO2 Capture from Ngcc Plants in a Combined Process Optimization and Atomistic Simulation Approach

Adsorption-based post-combustion CO₂ capture has seen major developments in the last few years. The shift of focus from traditional fuels to alternative ones such as natural gas emphasizes the need to explore novel process designs. Due to the flue gas's dilute nature, processes such as temperature swing adsorption (TSA) are suitable. Notably, metal-organic frameworks (MOFs), that have long eluded large-scale applications have been commercialized for industrial CO₂ capture [1]. These provide sufficient motivation to explore new MOFs for enhancing process performance. Recent studies have also clearly articulated the need to combine process design and optimization techniques to effectively screen for various adsorbents [2,3,4]. This work aims to understand the most relevant, efficient, and appropriate adsorbent-process combination for separating CO₂ from natural gas combined cycle (NGCC) flue gas using TSA. In the screening step, pure and binary adsorption isotherms of CO₂ and N₂ were obtained from Grand Canonical Monte Carlo (GCMC) simulations for core and hypothetical MOFs. The GCMC data were then described using suitable isotherm parameters. We found that the extended Langmuir model sufficiently described the binary data. Based on these isotherm parameters, detailed process optimization indicated a suitable material-process configuration. The water isotherms were simulated using atomistic methods for the materials that met the optimal process performance criteria (quantified as Energy consumption and process productivity). This step removed materials that were affected by water. The screening framework and the results will be presented.

References

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