HR: 1340h
AN: MR23A-1023    [Abstracts]
TI: The local structure of compressed water
AU: * Schwegler, E
EM: schwegler@llnl.gov
AF: Lawrence Livermore National Lab, 7000 East Avenue, L-415, Livermore, CA 94550, United States
AU: Lin, J
EM: lin24@llnl.gov
AF: Lawrence Livermore National Lab, 7000 East Avenue, L-415, Livermore, CA 94550, United States
AB: The structural properties of liquid water are known to undergo significant changes upon compression, yet a clear description of these changes in terms of local structural properties has been lacking. We have used a combination of molecular dynamics simulations and high-pressure diamond anvil cell experiments to characterize the changes that occur in the hydrogen bonding network of water as it moves from ambient to high- pressure conditions. In particular, first-principles electronic structure theory has been used to make a direct comparison between structural data obtained from simulations to various experimental measurements, including x-ray diffraction and inelastic x-ray scattering. Our results provide new insights into the hydrogen bonding environment in compressed liquid water and ice. This work was performed under the auspices of the U.S. Dept. of Energy at the University of California/Lawrence Livermore National Laboratory under contract no. W-7405-Eng-48.
UR: http://www.llnl.gov/qsg
DE: 3620 Mineral and crystal chemistry (1042)
DE: 3924 High-pressure behavior
DE: 5422 Ices
DE: 5460 Physical properties of materials
DE: 8147 Planetary interiors (5430, 5724, 6024)
SC: Mineral and Rock Physics [MR]
MN: 2007 Fall Meeting