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

Date

2023-06-28

Supervisor/s

Journal Title

Journal ISSN

Volume Title

Publisher

MDPI

Department

Type

Article

ISSN

1996-1073

Format

Citation

Wadi 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 5013

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.

Description

Software Description

Software Language

Github

Keywords

low-carbon technologies, carbon capture, molecular simulation

DOI

Rights

Attribution 4.0 International

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