title: Self consistent tight binding model for dissociable water.
abstract: We report results of development of a self consistent tight binding model for water. The model explicitly describes the electrons of the liquid self consistently, allows dissociation of the water and permits fast direct dynamics molecular dynamics calculations of the fluid properties. It is parameterized by fitting to first principles calculations on water monomers, dimers, and trimers. We report calculated radial distribution functions of the bulk liquid, a phase diagram and structure of solvated protons within the model as well as ac conductivity of a system of 96 water molecules of which one is dissociated. Structural properties and the phase diagram are in good agreement with experiment and first principles calculations. The estimated DC conductivity of a computational sample containing a dissociated water molecule was an order of magnitude larger than that reported from experiment though the calculated ratio of proton to hydroxyl contributions to the conductivity is very close to the experimental value. The conductivity results suggest a Grotthuss-like mechanism for the proton component of the conductivity.
authors.affiliation: Brion Technologies Incorporated, 4211 Burton Drive, Santa Clara, California 95054, USA.
authors.forename: You
authors.initials: Y
authors.lastname: Lin
authors.forename: Aaron
authors.initials: A
authors.lastname: Wynveen
authors.forename: J W
authors.initials: JW
authors.lastname: Halley
authors.forename: L A
authors.initials: LA
authors.lastname: Curtiss
authors.forename: P C
authors.initials: PC
authors.lastname: Redfern
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D017136:Ion Transport; D008956:Models, Chemical; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D011522:Protons; D011789:Quantum Theory; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D011522:Protons; D014867:Water