title: Dynamical screening and ionic conductivity in water from ab initio simulations.
abstract: We present a method to calculate ionic conductivities of complex fluids from ab initio simulations. This is achieved by combining density functional theory molecular dynamics simulations with polarization theory. Conductivities are then obtained via a Green-Kubo formula using time-dependent effective charges of electronically screened ions. The method is applied to two different phases of warm dense water. We observe large fluctuations in the effective charges; protons can transport effective charges greater than +e for ultrashort time scales. Furthermore, we compare our results with a simpler model of ionic conductivity in water that is based on diffusion coefficients. Our approach can be directly applied to study ionic conductivities of electronically insulating materials of arbitrary composition, e.g., complex molecular mixtures under such extreme conditions that occur deep inside giant planets.
authors: Universität Rostock, Institut für Physik, D-18051 Rostock, Germany.
authors: Martin
authors: M
authors: French
authors: Sebastien
authors: S
authors: Hamel
authors: Ronald
authors: R
authors: Redmer
mesh_terms: D004553:Electric Conductivity; D006859:Hydrogen; D007477:Ions; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D010100:Oxygen; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
chemical_list: D007477:Ions; D014867:Water; D006859:Hydrogen; D010100:Oxygen