Molecular modeling in support of CO2 sequestration and enhanced oil recovery.

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Classical molecular dynamics simulations were used to investigate the formation of water droplets on two kaolinite surfaces: the gibbsite-like surface which is hydrophilic and the silica surface which is hydrophobic. Two methods for calculating contact angles were investigated in detail. The method of Giovambattista et al. was successful in calculating contact angles on both surfaces that compare well to the experimental data available. This is the first time that contact angles have been calculated for kaolinite surfaces from molecular simulations. This preliminary study provides the groundwork for investigating contact angles for more complex systems involving multiple fluids (water, CO{sub 2}, ... continued below

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40 p.

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Criscenti, Louise Jacqueline & Bracco, Jacquelyn (Georgia Institute of Technology, Atlanta, GA) January 1, 2011.

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Description

Classical molecular dynamics simulations were used to investigate the formation of water droplets on two kaolinite surfaces: the gibbsite-like surface which is hydrophilic and the silica surface which is hydrophobic. Two methods for calculating contact angles were investigated in detail. The method of Giovambattista et al. was successful in calculating contact angles on both surfaces that compare well to the experimental data available. This is the first time that contact angles have been calculated for kaolinite surfaces from molecular simulations. This preliminary study provides the groundwork for investigating contact angles for more complex systems involving multiple fluids (water, CO{sub 2}, oil) in contact with different minerals in the subsurface environment.

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40 p.

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  • Report No.: SAND2011-0257
  • Grant Number: AC04-94AL85000
  • DOI: 10.2172/1010420 | External Link
  • Office of Scientific & Technical Information Report Number: 1010420
  • Archival Resource Key: ark:/67531/metadc831732

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  • January 1, 2011

Added to The UNT Digital Library

  • May 19, 2016, 3:16 p.m.

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  • Nov. 29, 2016, 8:26 p.m.

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Criscenti, Louise Jacqueline & Bracco, Jacquelyn (Georgia Institute of Technology, Atlanta, GA). Molecular modeling in support of CO2 sequestration and enhanced oil recovery., report, January 1, 2011; United States. (digital.library.unt.edu/ark:/67531/metadc831732/: accessed August 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.