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Dynamical and structural properties of linear water Clusters: Long range Proton Transport in an ordered Water Phase (VENDRELL_TC_06)
Start date: 01 Sep 2007, End date: 31 Aug 2009 PROJECT  FINISHED 

The aim of this project is to provide an in depth analysis of linear water clusters, and their long range proton transport capabilities, from a quantum dynamics perspective, and to give a detailed description of their operation, in view of the envisaged technological relevance these systems may acquire in the near future. The project will first focus on the dynamical aspects of the Zundel cation, composed of two water molecules and an excess proton, the smallest system where the proton relay mechanism can operate. The research will be based on the extremely acurate Potential Energy Surface made available last year, which will allow for very detailed quantum dynamical investigations. Our goal will be to establish the factors governing the efficiency of the proton relay mechanism, drain of energy to non productive modes, energy loss to the supramolecular environment due to confinement. We will also focus on the photodynamics of the system, which breaks apart upon photoexcitation. The behaviour of the system under such conditions is not only important to proton wires themselves, but also to bulk phase and gas phase properties of water under irradiation. Last but not least, an important part of the project will be the development and coding of new algorithms that will allow for the quantum simulation of even larger systems. The development work will be done on the basis of the MCTDH program, under continuous development at the University of Heidelberg for more than 15 years. This will allow many more studies to be performed in the future, which adds an increased value to the project itself. The realization of this research proposal will allow an experienced researcher to complement his background and consolidate a position of professional maturity at an European level. The expected international impact would show the high quality of the fundamental research going on in Europe.
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