Dresden 2011 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

DY: Fachverband Dynamik und Statistische Physik

DY 15: ISPS Intersectional Poster Session

DY 15.8: Poster

Tuesday, March 15, 2011, 18:00–20:00, P1

Structure of the Tip4p water model in the ice I_h phase — •Johannes Zierenberg¹, Bernd A. Berg², and Wolfhard Janke¹ — ¹Institut für Theoretische Physik, Universität Leipzig, Germany — ²Dept. of Physics, Florida State University, Tallahassee, USA

Potential water models have been widely used throughout the last decades in a variety of computer simulations. Especially in the simulations of processes where water is used as a solvent, the influence of the model is easily underestimated and can provide a large source of error. We investigated the behavior of the Tip4p model with different parametrizations in the hexagonal, ordinary ice phase. To this end random spherical nanosized water clusters were arranged in the experimentally determined tetrahedral structure. These configurations were minimized in energy with a semi-dynamic technique, resulting in local energy minimium configurations of the specific water model. Important to notice is the necessity to correctly consider the involved long-range interactions, especially the electrostatic one which cannot be handled trivially by a cutoff. This process revealed insight into the properties of the model near and in the ice phase, confirming the stability of the hexagonal structure with multiple local minima, with almost identical energies. That way the principle structure of the unit cell was obtained and compared for the different parameterizations.