Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite

Myshakin, E; Saidi, W; Romanov, V; Cygan, R; Jordan, K; Guthrie, G

doi:10.18141/1432985

Title: Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite

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Abstract

Carbon Storage TRS

Authors:

Myshakin, E; Saidi, W; Romanov, V; Cygan, R; Jordan, K; Guthrie, G

National Energy Technology Laboratory

Publication Date:: Mon Nov 21 23:00:00 EST 2016

Other Number(s):: d04b3104-cbaf-4bdd-839f-abf14c555e22

Research Org.:: National Energy Technology Laboratory - Energy Data eXchange; NETL

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

Subject:: TRS

OSTI Identifier:: 1432985

DOI:: https://doi.org/10.18141/1432985

Citation Formats


                    Myshakin, E, Saidi, W, Romanov, V, Cygan, R, Jordan, K, and Guthrie, G. Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite.  United States: N. p., 2016. 
        Web.  doi:10.18141/1432985.

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                    Myshakin, E, Saidi, W, Romanov, V, Cygan, R, Jordan, K, & Guthrie, G. Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite.  United States.  doi:https://doi.org/10.18141/1432985

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                    Myshakin, E, Saidi, W, Romanov, V, Cygan, R, Jordan, K, and Guthrie, G. 2016.  
"Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite".  United States.  doi:https://doi.org/10.18141/1432985.  https://www.osti.gov/servlets/purl/1432985. Pub date:Mon Nov 21 23:00:00 EST 2016

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@article{osti_1432985,

  title        = {Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite},

  author       = {Myshakin, E and Saidi, W and Romanov, V and Cygan, R and Jordan, K and Guthrie, G},

  abstractNote = {Carbon Storage TRS},

  doi          = {10.18141/1432985},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Nov 21 23:00:00 EST 2016},

  month        = {Mon Nov 21 23:00:00 EST 2016}

}

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DOI: https://doi.org/10.18141/1432985

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Molecular Simulation Models of Carbon Dioxide Intercalation in Hydrated Sodium Montmorillonite

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In this study, classical molecular dynamics simulations and density functional theory (DFT)-based molecular dynamics are used to elucidate the process of CO₂ intercalation into hydrated Na-montmorillonite at P-T conditions relevant to geological formations suitable for CO₂ storage. Of particular interest are the structural and transport properties of interlayer species after CO₂ intercalation. The conducted simulations allowed the research team to quantify expansion/contraction of smectite as a function of CO₂ and H₂O compositions. The resulting swelling curves can be used to gauge the amount of stored CO₂, compare it to the experiment, and estimate changes in geomechanical properties of the storagemore »« less
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Glossary: Carbon Dioxide and Climate

Dataset O'Hara, F. N.

The contents of this file were taken from Glossary: Carbon Dioxide and Climate, 1990. The publication is known as ORNL/CDIAC-39. This glossary can be located by the Carbon Dioxide Information Analysis Center, Oak Ridge National Laboratory, Oak Ridge, Tennessee. This is the third edition and edited by Fred O'Hara Jr.See previous version here:https://www.osti.gov/biblio/5067232

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