Molecular Simulation Techniques as Applied to Silica and Carbon-Based Adsorbents for Carbon Capture

Basil Wadi (), Ayub Golmakani, Tohid N.Borhani, Vasilije Manovic and Seyed Ali Nabavi ()
Additional contact information
Basil Wadi: Chemical Engineering Department, University of Ottawa, Ottawa, ON K1N 6N5, Canada
Ayub Golmakani: Centre for Climate and Environmental Protection, Cranfield University, Bedford MK43 0AL, UK
Tohid N.Borhani: Faculty of Science and Engineering, University of Wolverhampton, Wolverhampton WV1 1LY, UK
Vasilije Manovic: Centre for Climate and Environmental Protection, Cranfield University, Bedford MK43 0AL, UK
Seyed Ali Nabavi: Centre for Climate and Environmental Protection, Cranfield University, Bedford MK43 0AL, UK

Energies, 2023, vol. 16, issue 13, 1-32

Abstract: There has been ongoing interest in research to mitigate climate change through carbon capture (CC) by adsorption. This guideline is meant to introduce computational chemistry techniques in CC by applying them to mesoporous structures and disordered morphologies. The molecular simulation techniques presented here use examples of literature studies on silica and carbon-based adsorbents. An initial summary of molecular simulation techniques and concepts is first presented. This is followed by a section on molecular simulation applications in mesoporous amorphous silica, both functionalized and not. Novel strategies to validate and output useful results are discussed, specifically when modelling chemisorption. The use of computational chemistry to build upon experimental results is reviewed, and a similar summation is presented for carbon-based adsorbents. The final section provides a short review of computational chemistry methods in novel applications and highlights potential complications. Computational chemistry techniques provide a streamlined method of gathering data across a range of conditions. Alongside experimental studies, these techniques can provide valuable information on underlying molecular mechanisms. This paper aims to be a starting point for navigating these numerical methods by providing an initial understanding of how these techniques can be applied to carbon capture while clarifying the current and inherent limitations present.

Keywords: low-carbon technologies; carbon capture; molecular simulation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2023
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.mdpi.com/1996-1073/16/13/5013/pdf (application/pdf)
https://www.mdpi.com/1996-1073/16/13/5013/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jeners:v:16:y:2023:i:13:p:5013-:d:1181758

Access Statistics for this article

Energies is currently edited by Ms. Agatha Cao

More articles in Energies from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().