Predicting the properties of hydrated silica at extreme conditions

COMP 103

Kelly E. Anderson, Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, MN 55455, J. Ilja Siepmann, siepmann@chem.umn.edu, Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, Minneapolis, MN 55455-0431, and Marc M. Hirschmann, Department of Geology and Geophysics, University of Minnesota, 310 Pillsbury Drive SE, Minneapolis, MN 55455.
While high-pressure phases of silica (SiO2) have been studied extensively, less is known about the properties of liquid silica under extreme conditions. In particular, little is known about hydrated liquid silica at concurrent high pressures and high temperatures. Using Monte Carlo simulations and reactive potentials, we examine the thermodynamic properties of the hydrated silica system at temperatures ranging from 2000 - 6000 K, pressures from 1 atm - 1 GPa, and mole fractions of water up to 0.4.
 

Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007