Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 33: Ionic Liquids and Water

CPP 33.8: Vortrag

Mittwoch, 9. März 2016, 11:45–12:00, H40

Markov State Modeling for Water Dynamics — •Robert Schulz and Roland R. Netz — Freie Universität Berlin, Theoretical Bio- and Soft Matter Physics, Berlin, Deutschland

The unique properties of liquid water are relevant for a broad range of processes throughout many disciplines, e.g. protein folding. A long standing goal has been to relate the macroscopic properties such as the notable anomalies and singularities or transport properties to the microscopic structure, and thus to the hydrogen bonding pattern between individual molecules. We consider a Molecular Dynamics simulation of SPC/E water based on a 10ns long trajectory in bulk water. Pairs of water within a certain separation length R are considered and analyzed. With a Markov state model, we are able to discern different processes which describe switching of hydrogen bonds between different partners of water molecules. The application of transition path theory for discrete Markov chains reveal competitive reaction pathways when a hydrogen bond is broken and a new one is formed with another water molecule.