Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO2/CH4 separation-Reference-Cited by-同舟云学术

Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO2/CH4 separation

Published:2020 Issue:2 Volume:5 Page:532-543
ISSN:2058-9689
Container-title:Molecular Systems Design & Engineering
language:en
Short-container-title:Mol. Syst. Des. Eng.

Author:

Altintas Cigdem¹²³⁴,Keskin Seda¹²³⁴^ORCID

Affiliation:

1. Department of Chemical and Biological Engineering

2. Koc University

3. Istanbul

4. Turkey

Abstract

The role of partial charge assignment methods used in high-throughput computational screening of metal organic frameworks (MOFs) for CO₂/CH₄ separation is examined.

Funder

H2020 European Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Industrial and Manufacturing Engineering,Process Chemistry and Technology,Energy Engineering and Power Technology,Biomedical Engineering,Chemical Engineering (miscellaneous),Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2020/ME/C9ME00163H

Reference50 articles.

1. High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas

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4. Computational screening, synthesis and testing of metal–organic frameworks with a bithiazole linker for carbon dioxide capture and its green conversion into cyclic carbonates

5. Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

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