Berlin 2015 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 57: Poster - Diffusion

DY 57.3: Poster

Donnerstag, 19. März 2015, 16:00–18:00, Poster A

Thermal conductivity and self-diffusion coefficients for the TIP4P/2005 water model over a wide range of thermodynamic conditions — •Sven Engelmann and Reinhard Hentschke — Bergische Universität, 42279 Wuppertal, Germany

Using the Molecular Dynamics simulation technique we compute thermal conductivity and self-diffusion coefficients for the TIP4P/2005 water model together with a number of other thermodynamic quantities. The transport coefficients are obtained using the attendant Green-Kubo relations applied to equilibrium trajectories. The thermodynamic conditions include the saturation line in the temperature range from 273K to 373K. In addition we obtain results along two isotherms at 300K and 400K for pressures ranging from about 10 bar to 10 kbar and along an isobar at 1 bar covering again the above temperature range. The simulation data are compared to experimental measurements as well as to previous simulation results obtained with a number of other methods including also other water models. We present a critical evaluation of all simulation results in relation to the different thermodynamic conditions.