Performance-based Screening of Porous Materials for Carbon Capture

Amir Hajiahmadi Farmahini*, Shreenath Krishnamurthy, Daniel Friedrich, Stefano Brandani, Lev Sarkisov*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

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 irected towards 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 article 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 modelling 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 the data availability, consistency of the models, and reproducibility of the data and finally, propose new directions for the future of the field.
Original languageEnglish
Pages (from-to)10666–10741
JournalChemical Reviews
Issue number17
Early online date10 Aug 2021
Publication statusPublished - 8 Sept 2021

Keywords / Materials (for Non-textual outputs)

  • separation science
  • energy
  • carbon capture and storage
  • adsorption
  • materials


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