Molecular simulation techniques as applied to silica and carbon-based adsorbents for carbon capture

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dc.contributor.authorWadi, Basil
dc.contributor.authorGolmakani, Ayub
dc.contributor.authorBorhani, Tohid N.
dc.contributor.authorManovic, Vasilije
dc.contributor.authorNabavi, Seyed Ali
dc.date.accessioned2023-07-12T10:56:19Z
dc.date.available2023-07-12T10:56:19Z
dc.date.issued2023-06-28
dc.description.abstractThere 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.en_UK
dc.identifier.citationWadi B, Golmakani A, Borhani TN, et al., (2023) Molecular simulation techniques as applied to silica and carbon-based adsorbents for carbon capture, Energies, Volume 16, Issue 13, June 2023, Article Number 5013en_UK
dc.identifier.issn1996-1073
dc.identifier.urihttp://dx.doi.org/10.3390/en16135013
dc.identifier.urihttps://dspace.lib.cranfield.ac.uk/handle/1826/19963
dc.language.isoenen_UK
dc.publisherMDPIen_UK
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectlow-carbon technologiesen_UK
dc.subjectcarbon captureen_UK
dc.subjectmolecular simulationen_UK
dc.titleMolecular simulation techniques as applied to silica and carbon-based adsorbents for carbon captureen_UK
dc.typeArticleen_UK

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