A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment-Reference-Cited by-同舟云学术

A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment

Published:2017-10-20 Issue:43 Volume:121 Page:24025-24035
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Silvestri A.¹^ORCID,Budi A.¹,Ataman E.¹,Olsson M. H. M.¹,Andersson M. P.¹,Stipp S. L. S.¹,Gale J. D.²,Raiteri P.²^ORCID

Affiliation:

1. Nano-Science Center, Department of Chemistry, University of Copenhagen, Universitetsparken 5, København Ø DK-2100, Denmark

2. Curtin Institute for Computation, The Institute for Geoscience Research (TIGeR), Department of Chemistry, Curtin University, PO Box U1987, Perth, WA 6845, Australia

Funder

Australian Research Council

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.7b06700

Reference92 articles.

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2. Rapid carbon mineralization for permanent disposal of anthropogenic carbon dioxide emissions

3. Carbon Dioxide in Montmorillonite Clay Hydrates: Thermodynamics, Structure, and Transport from Molecular Simulation

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

5. Molecular dynamics computations of brine–CO2 interfacial tensions and brine–CO2–quartz contact angles and their effects on structural and residual trapping mechanisms in carbon geo-sequestration

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