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

Criscenti, Louise Jacqueline ; Bracco, Jacquelyn (Georgia Institute of Technology, Atlanta, GA)

关键词: KAOLINITE;    SILICA;    SIMULATION;    WATER;   

DOI  :  10.2172/1010420
RP-ID  :  SAND2011-0257
PID  :  OSTI ID: 1010420
Others  :  TRN: US201108%%435

美国|英语

来源: SciTech Connect

【 摘 要 】

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.