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

Technical Report · Sat Jan 01 04:00:00 EST 2011

DOI:https://doi.org/10.2172/1010420· OSTI ID:1010420

Criscenti, Louise Jacqueline; Bracco, Jacquelyn ^[1]

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1. Georgia Institute of Technology, Atlanta, GA

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.

• Research Organization: Sandia National Laboratories
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1010420
• Report Number(s): SAND2011-0257
• Country of Publication: United States
• Language: English

Related Subjects

04 OIL SHALES AND TAR SANDS
KAOLINITE
SILICA
SIMULATION
WATER