Integrated metal-organic framework (MOF) and pressure/vacuum swing
adsorption process design: MOF matching
Abstract
A two-step integrated MOF and pressure/vacuum swing adsorption (P/VSA)
process design has been recently established for gas separation. In the
first step, selected MOF descriptors and process operating conditions
are simultaneously optimized to maximize the process performance. Based
on the obtained results, the second step (i.e., MOF matching) is
addressed and exemplified by propene/propane separation in this work.
Computational MOF synthesis and screening are carried out to find new
advanced material candidates for enhancing the separation process
efficiency. First, model-based property-performance relationships are
developed for fast MOF screening. Then, MOF building blocks are
extracted from 471 CoRE MOFs. With these building blocks, 45472
hypothetical MOFs are created. After model-based and molecular
simulation-based screening, six candidates are left and sent to P/VSA
process optimization. Finally, three candidates are found to meet the
pre-defined separation specifications and one candidate shows a better
process performance than the best out of the 471 MOFs.