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Theoretical characterization of H3O+ on the water - vapor interface (Summer Research Institute, PNNL Scope #16248)


EMSL Project ID
18414

Abstract

Proton transport plays an important role in biochemistry, chemistry and many other fields. Currently there are several high quality potential models for neutral water. However, the model potentials for studying excess protons in water are not nearly as advanced. One of the most promising approaches is the multistate empirical valence bond (MS-EVB) approach of Voth and coworkers. The MSEVB model treats the excess proton quantum mechanically but uses the TIP3P model for the interaction between neutral water molecules. However, the TIP3P model, due to its inadequate representation of the quadrupole moment of the monomer and its lack of explicit polarization, is not well suited for describing interfaces. The major goal of this project is to interface Dang-Chang model with MSEVB approach, and apply it to water – vapor interface. The molecular dynamics method will be used in the simulations.

Project Details

Project type
Exploratory Research
Start Date
2006-05-01
End Date
2007-03-21
Status
Closed

Team

Principal Investigator

Kenneth Jordan
Institution
University of Pittsburgh

Team Members

Liem Dang
Institution
Pacific Northwest National Laboratory