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Cited by 337

The DOI matches its Crossref record; 35 of the 35 references it cites were found in a registry or an index.

Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field

Cygan, Randall T., Romanov, Vyacheslav N., Myshakin, Evgeniy M.·2012·The Journal of Physical Chemistry C
DOI 10.1021/jp3007574
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Abstract

Naturally occurring clay minerals provide a distinctive material for carbon capture and carbon dioxide sequestration. Swelling clay minerals, such as the smectite variety, possess an aluminosilicate structure that is controlled by low-charge layers that readily expand to accommodate water molecules and, potentially, CO 2 . Recent experimental studies have demonstrated the efficacy of intercalating CO 2 in the interlayer of layered clays, but little is known about the molecular mechanisms of the process and the extent of carbon capture as a function of clay charge and structure. A series of molecular dynamics simulations and vibrational analyses have been completed to assess the molecular interactions associated with incorporation of CO 2 and H 2 O in the interlayer of montmorillonite clay and to help validate the models with experimental observation. An accurate and fully flexible set of interatomic potentials for CO 2 is developed and combined with Clayff potentials to help evaluate the intercalation mechanism and examine the effect of molecular flexibility on the diffusion rate of CO 2 in water.

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Metadata

Authors
Cygan, R. T., Romanov, V. N., & Myshakin, E. M.
Venue
The Journal of Physical Chemistry C
Publisher
American Chemical Society (ACS)
Published
2012-06-07
Volume
116
Issue
24
Pages
13079-13091
ISSN
  • 1932-7447 (ISSN-L)
  • 1932-7455
DOI
10.1021/jp3007574
OpenAlex
W2056227679
Cited by
337
References
35
FWCI
11.54
Type
journal article
Language
en
Open access
closed

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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