A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture-Reference-Cited by-同舟云学术

A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture

Published:2023 Issue:9 Volume:16 Page:3899-3918
ISSN:1754-5692
Container-title:Energy & Environmental Science
language:en
Short-container-title:Energy Environ. Sci.

Author:

Cleeton Conor¹^ORCID,de Oliveira Felipe Lopes²³,Neumann Rodrigo F.²,Farmahini Amir H.¹^ORCID,Luan Binquan⁴^ORCID,Steiner Mathias²,Sarkisov Lev¹^ORCID

Affiliation:

1. The University of Manchester, Manchester, UK

2. IBM Research, Av. República do Chile, 330, CEP 20031-170, Rio de Janeiro, RJ, Brazil

3. Instituto de Quımica, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, Brazil

4. IBM Research, 1101 Kitchawan Road, Yorktown Heights, 10519, NY, USA

Abstract

The question we pose in this study is to what extent the ranking of metal organic frameworks (MOFs) for pressure swing adsorption-based carbon capture depends on the choice of the commonly available forcefields.

Publisher

Royal Society of Chemistry (RSC)

Subject

Pollution,Nuclear Energy and Engineering,Renewable Energy, Sustainability and the Environment,Environmental Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/EE/D3EE00858D

Reference102 articles.

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3. High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture

4. Revealing the Structure–Property Relationships of Metal–Organic Frameworks for CO2 Capture from Flue Gas

5. Do adsorbent screening metrics predict process performance? A process optimisation based study for post-combustion capture of CO2

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