Performance-Based Screening of Porous Materials for Carbon Capture

Abstract

Computational screening methods have changed the way new materials and processes are discovered and designed. For adsorption-based gas separations and carbon capture, recent efforts have been directed toward the development of multiscale and performance-based screening workflows where we can go from the atomistic structure of an adsorbent to its equilibrium and transport properties at different scales, and eventually to its separation performance at the process level. The objective of this work is to review the current status of this new approach, discuss its potential and impact on the field of materials screening, and highlight the challenges that limit its application. We compile and introduce all the elements required for the development, implementation, and operation of multiscale workflows, hence providing a useful practical guide and a comprehensive source of reference to the scientific communities who work in this area. Our review includes information about available materials databases, state-of-the-art molecular simulation and process modeling tools, and a complete catalogue of data and parameters that are required at each stage of the multiscale screening. We thoroughly discuss the challenges associated with data availability, consistency of the models, and reproducibility of the data and, finally, propose new directions for the future of the field.

A scalable metal-organic framework as a durable physisorbent for carbon dioxide capture

“…In terms of gas separations, there is an increasing body of evidence showing that simple metrics such as selectivity and working capacity correlate poorly with ultimate process performance (49)(50)(51)(52)(53). A recent study that screened >5000 MOFs (54) showed that sorbent screening should include detailed process modeling and optimization.…”

Experimental and simulation study of CO2 breakthrough curves in a fixed-bed adsorption process

“…An experimental acquisition of these parameters is the most valuable, but generally expensive and time-consuming. The prevailing trend is to use a mathematical simulation to predict the physical properties of certain adsorbents (typically, finely tuned MOFs by so-called "adsorbent screening" [22,23]), as well as the process performance in a fraction of the time [24]. Once verified by experimental data, the mathematical model can be applied to any system with a similar configuration, allowing to use different parameters or materials.…”

A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials

“…12 Often, it is assumed that the heat capacity is a constant for all materials in these energy penalty calculations. [13][14][15] However, there is little foundation for this assumption, and it is rather a pragmatic simplification. Only few experimental studies on the heat capacity of these materials exist,, 16,17 and their reported values have been used throughout the literature ever since for the energy penalty calculations.…”