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Molecular dynamics modeling of carbon dioxide, water and natural organic matter in Na-hectorite

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Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP03552J, Paper
A. Ozgur Yazaydin, Geoffrey M. Bowers, R. James Kirkpatrick
Molecular dynamics modeling of systems containing a Na-exchanged hectorite and model natural organic matter molecules along with pure H2O, pure CO2, or a mixture of H2O and CO2 provides significant new insight into the molecular scale interactions among silicate surfaces, dissolved cations and organic molecules, H2O and CO2.
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