Performance-Based Screening of Porous Materials for Carbon Capture

Area of Science:

• Materials Science
• Computational Chemistry
• Chemical Engineering

Background:

• Computational screening methods are revolutionizing materials and process discovery.
• Multiscale and performance-based screening workflows are emerging for adsorption-based gas separations and carbon capture.
• These workflows link adsorbent atomistic structure to equilibrium and transport properties, and ultimately to process-level separation performance.

Purpose of the Study:

• To review the current status of multiscale screening workflows for gas separations and carbon capture.
• To discuss the potential impact of these workflows on materials screening.
• To highlight challenges limiting their application and propose future research directions.

Main Methods:

• Compilation and introduction of elements for developing, implementing, and operating multiscale workflows.
• Review of available materials databases and state-of-the-art molecular simulation and process modeling tools.
• Cataloguing of data and parameters required at each stage of multiscale screening.

Main Results:

• Provides a practical guide and reference for scientific communities in multiscale materials screening.
• Identifies challenges including data availability, model consistency, and data reproducibility.
• Outlines new directions for advancing multiscale screening in materials science.

Conclusions:

• Multiscale screening workflows offer a powerful approach for designing adsorbents for gas separations and carbon capture.
• Addressing challenges in data and model consistency is crucial for widespread adoption.
• Continued development is needed to fully realize the potential of these advanced computational methods.