Dresden 2014 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 13: Poster - Glasses / Stat. Phys. Bio. / Networks (joint session DY/BP/CPP/SOE)

DY 13.10: Poster

Dienstag, 1. April 2014, 09:30–12:30, P1

Understanding the energy landscape of a simple water model — •Katharina Ferling and Andreas Heuer — Institut für Physikalische Chemie, WWU Münster

Liquid water plays an important role not only in our everyday life but also in simulations and experiments where it serves as a solute with many applications. The understanding of the water behaviour, including its anomalies, can play an important role in improving the description of water. Here the emphasis lies on the property of building H-bonds which is believed to be one major factor for many anomalies such as the density change or the liquid-liquid phase transition at low temperatures. For the present investigation a simple model has been chosen which focuses on the distinction between a close-packed and an open structure. The one dimensional model - which was first introduced by Ben-Naim [1,2] - has now been extended with additional long range interactions in the underlying potential to get rid of the mean-field character of that model. First, simulations are performed in the NPT-ensemble with the aim to show water-like behaviour such as a high-density liquid and low-density liquid (HDL-LDL) transition. Second, from simulations in the NVT-ensemble for different volumes (lengths, resp.) a closer understanding of the possible anomalies can be reached, related to properties of the underlying potential energy landscape.

[1] Arieh Ben-Naim, J. Chem. Phys. 128, 024505 (2008)

[2] Lotta Heckmann and Barbara Drossel, J. Chem. Phys. 137, 064503 (2012)