Performance-based screening of porous materials for carbon capture.

Multiscale computational screening methods have been accelerating materials discovery and technology deployment in many areas from batteries to alloys. In this review, we focus on post-combustion carbon capture using adsorption in porous materials. Prompted by the recent unprecedented developments in material science, researchers in material engineering, molecular simulations, and process modelling have been interested in finding the best porous materials for carbon capture which would offer a less energy demanding alternative to the current technologies. Recent efforts have been directed towards development of new screening approaches where molecular-level simulation techniques are combined with process modelling into performance-based multiscale screening workflows. The idea of such workflows envisages being able to go from structure of a porous material to equilibrium and transport properties, and eventually to the performance of the material in the actual process, predicted by process modelling and optimization. Development of these methods requires stepping into a highly interdisciplinary field where scientists from very different backgrounds should work together to address the multitude of technical problems. The objective of this review is to facilitate this process. We provide a complete and systematic overview of the methods and elements required for the implementation of multiscale screening workflows, a comprehensive and single source of references combining information about available materials databases, state-of-the-art molecular simulation and process modelling tools, and the full list of data and parameters required for performance-based materials screening. We review recent developments, identify key existing challenges, pose new questions, and propose directions for the future.