VENDRELL_TC_06 · Dynamical and structural properties of linear water Clusters: Long range Proton Transport in an ordered Water Phase
FP6 — Marie Curie Actions (Human Resources and Mobility)
- Duration
- 2007-09-01 → 2009-08-31
- EU contribution
- €157,630
- Participants
- 1
- Scheme
- EIF
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Results in brief
Final Activity Report Summary - VENDRELL_TC_06 (Dynamical and Structural Properties of Linear Water Clusters: Long Range Proton Transport in an Ordered Water Phase)
We have studied in full quantum-dynamical detail the protonated water dimer, which is the smallest water cluster in which a proton is shared by two water molecules. Protonated water clusters play a very important role as charge carriers in liquid water, as well as in biological environment. Thanks to recent advances in laser technology, very accurate vibrational spectra for this kind of systems have become available during the last years. Such spectra could not be assigned by standard methods of vibrational analysis, due to the large amplitude motions and floppiness of the cation caused by the soft interatomic potential governing the motion of the atoms. In a set of works, which have involved important methodological developments in the field of quantum dynamical studies of molecular vibrations, we have been able to explain the experimental spectra, and so we have been able to understand much better the structure and dynamics of the hydrated proton. Our studies reveal that the motions of the shared proton are coupled to vibrations of the whole cluster, which causes ultrafast vibrational energy dissipation. In full quantum-mechanical simulations of the proton transfer event between two water molecules, we have shown that the energy involved in the proton transfer is dissipated to the vibrations of the whole complex in less than 300 femtoseconds. This implies that coherent proton transfer over a large chain of water molecules is highly unlikely, and that the activation for multiple proton transfer processes along chains has to be of thermal nature. Such studies set the bases to be taken into account, if chains of water molecules are to be used as long range proton carriers in technological applications.
Data: CORDIS, © European Union
Project objective
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.
Original text from CORDIS.
Participants
- RUPRECHT-KARLS-UNIVERSITÄT HEIDELBERG · HEIDELBERGCoordinatorGermany
Links
Data: CORDIS, © European Union