How Can (or Why Should) Process Engineering Aid the Screening and Discovery of Solid Sorbents for CO₂ Capture?

Area of Science:

• Materials Science and Engineering
• Chemical Engineering
• Computational Chemistry

Background:

• Solid sorbent adsorption is a promising alternative to liquid amine absorption for post-combustion CO2 capture.
• Developing new adsorbents, such as zeolites and metal-organic frameworks (MOFs), has generated vast databases but identifying optimal materials remains challenging.
• Adsorbent performance is highly dependent on the deployment process, necessitating process-informed screening, which is computationally intensive.

Purpose of the Study:

• To discuss computational methods for process-based evaluation in adsorbent screening for CO2 capture.
• To present frameworks for both bottom-up (chemistry to engineering) and top-down (engineering to chemistry) screening.
• To highlight the integration of material properties and process performance for effective adsorbent selection and process design.

Main Methods:

• Development of the machine-assisted adsorption process learning and emulation (MAPLE) framework using deep artificial neural networks (ANNs) to predict process-level performance.
• Application of process engineering tools to evaluate the performance and cost limits of pressure vacuum swing adsorption (PVSA) processes.
• Utilizing physics-informed neural networks (PINNS) for rapid solution of complex partial differential equations to optimize adsorption cycles.

Main Results:

• The MAPLE framework provides a validated, reliable method for process-informed screening of large adsorbent databases.
• Process engineering tools can determine the viability and optimal conditions for PVSA processes, even with ideal adsorbents.
• PINNS offer potential for identifying optimal adsorption cycle configurations by efficiently solving complex simulations.

Conclusions:

• Computational methods integrating material science and process engineering are crucial for efficient adsorbent discovery and CO2 capture.
• Strong collaborations between chemists and chemical engineers are essential to accelerate the transition from laboratory discovery to field trials.
• These advancements are vital for meeting net-zero emission targets within the required timeframe.