Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework-Reference-Cited by-同舟云学术

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Effect of Flexibility in Molecular Simulations of Carbon Dioxide Adsorption and Diffusion in a Cuprous Triazolate Framework

Published:2023-08-29 Issue:35 Volume:127 Page:17524-17531
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Baucom Tiernan¹²³^ORCID,Budhathoki Samir¹⁴,Steckel Janice A.¹^ORCID

Affiliation:

1. U.S. Department of Energy, National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, United States

2. Oak Ridge Institute for Science and Education, 100 ORAU Way, Oak Ridge, Tennessee 37830, United States

3. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, United States

4. Research Support Contractor, U.S. Department of Energy, National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, United States

Funder

National Energy Technology Laboratory

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.3c03012

Reference37 articles.

1. The Chemistry and Applications of Metal-Organic Frameworks

2. High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes

3. The role of metal–organic frameworks in a carbon-neutral energy cycle

4. Ab Initio Flexible Force Field for Metal–Organic Frameworks Using Dummy Model Coordination Bonds

5. A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities

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1. Insights into Isotherm Step and Pore-Filling Mechanisms for Water Adsorption in Covalent Organic Frameworks;Chemistry of Materials;2024-05-30

2. Integrating crystallographic and computational approaches to carbon-capture materials for the mitigation of climate change;Journal of Materials Chemistry A;2024

3. An automated protocol to construct flexibility parameters for classical forcefields: applications to metal–organic frameworks;RSC Advances;2024

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