Marrying Materials and Processes: A Unified Optimization for Adsorption Processes

24 February 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


The performance of an adsorption-based separation process is dictated by the choices of the adsorbent and the process configuration. In typical studies, either several materials are screened for a specific process configuration to find the best candidate, or the performance of several process configurations is evaluated for a specific material. However, it has long been suggested that to truly maximize the potential of a given material, it should be “married” to processes. Here, we have developed a modeling framework for a hybrid adsorption cycle composed of several process configurations and a unified optimization approach to select the optimal material-process combination. We have shown through several case studies that (1) one needs to employ an integrated optimization approach to maximize the potential of any material when screening for a given application; (2) one should not generalize the observations regarding the best process configuration from one material to every other material.


CO2 capture
Pressure swing adsorption
Metal-organic frameworks
Activated Carbon
Process optimization

Supplementary materials

Supporting Information for "Marrying Materials and Processes: A Unified Optimization of Adsorption Processes"
Isotherm parameters for all the materials used in this work; visualization of the individual process configurations and their pressure profiles; equations and boundary conditions for the process model; simulation and optimization parameters; the range of the decision variables used in the optimization routine; illustration of the comparison of the Pareto fronts for the three process configurations obtained from a single objective and a multiobjective optimization routine; optimization results of hybrid cycle for ZIF-8, zeolite 13X and, activated carbon AP3-60 for precombustion CO2 capture; detailed analysis on the behavior of materials used in problem 1; data associated with the simulations and the Pareto fronts for all the materials and the conditions explored in this work.


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