Model-Based Analysis of a Highly Efficient CO₂ Separation Process Using Flexible Metal–Organic Frameworks with Isotherm Hysteresis

To realize large-scale CO2 separation to prevent global warming, energy and space saving technologies are required. Flexible metal–organic frameworks (flexible MOFs) with gate-opening properties have been found be promising adsorbents, but the unconventional sigmoidal shapes hysteresis of isotherms hindered quantitative evaluation their applications in processes. This paper is first evaluate ELM-11, a flexible MOF that exhibits hysteresis, process model quantify its advantages over conventional adsorbent. Based on experimental uptake data, isotherm models for adsorption desorption were developed, parameters estimated. The resulting incorporated into rigorous dynamic partial differential algebraic equations (PDAEs) simulate vacuum pressure swing (VPSA) performance. Numerical challenges solve PDAEs, including models, resolved proposed numerical approaches. Sensitivity analysis feed temperature was performed identify optimal operating strategy. A comparison adsorbent, zeolite 13X, showed high selectivity ELM-11 give higher productivity product purity exceeding 99% without rinse purge operations as well lower power consumption compressor pump.