Dresden 2003 – wissenschaftliches Programm

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SYSE: Simulation and experiment

SYSE 2: Poster (gemeinsam mit SYCN und CPP)

SYSE 2.5: Poster

Dienstag, 25. März 2003, 19:00–21:00, ZEU/250

A coarse-grained description of many-particle solvation structures in liquids: Monitoring temperature-induced structural transitions in water — •Matthias Schmitz, Marco Nonella, and Paul Tavan — Lehrstuhl Biomolekulare Optik, Sektion Physik, LMU München

MD simulations of liquids provide a complete ”virtual reality” in terms of huge data sets. However, it is by no means a trivial task to extract from these data sets a microscopic understanding of liquid structure and dynamics, which in the case of water includes the structural basis of various thermodynamic anomalies. Here, we introduce a coarse-grained representation of solvent structures by high-dimensional vectors, that are invariant under permutation of solvent molecules. Density oriented partition functions are applied to sort solvation structures to classes of similar geometry. As a test case, this classification is applied to monitor structural changes of water around the temperature of maximum density at ambient pressure.