The Properties of Confined Water and Fluid Flow at the Nanoscale [electronic resource].

Published:: Washington, D.C. : United States. Dept. of Energy, 2009.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description:: PDF-file: 153 pages; size: 10.4 Mbytes
Additional Creators:: Lawrence Berkeley National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information

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Summary:

This project has been focused on the development of accurate computational tools to study fluids in confined, nanoscale geometries, and the application of these techniques to probe the structural and electronic properties of water confined between hydrophilic and hydrophobic substrates, including the presence of simple ions at the interfaces. In particular, we have used a series of ab-initio molecular dynamics simulations and quantum Monte Carlo calculations to build an understanding of how hydrogen bonding and solvation are modified at the nanoscale. The properties of confined water affect a wide range of scientific and technological problems - including protein folding, cell-membrane flow, materials properties in confined media and nanofluidic devices.

Report Numbers:

E 1.99:llnl-tr-411150
llnl-tr-411150

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Note:

Published through SciTech Connect.
03/09/2009.
"llnl-tr-411150"
Reed, J; Lau, E; Grossman, J C; Cicero, G; Galli, G; Schwegler, E; Prendergast, D.

Funding Information:

W-7405-ENG-48

View MARC record | catkey: 13822786