XIII European Conference on the Spectroscopy of ... - ecsbm 2009

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Palermo, August 28 – September 2, 2009 13 th ECSBM −−−− Book of Abstracts Water in narrow pores CHRISTOPH DELLAGO Faculty of Physics, University of Wien, Austria Water confined into the interior channels of narrow carbon nanotubes or transmembrane proteins forms collectively oriented molecular wires held together by tight hydrogen bonds. Here, I will explore the thermodynamic stability and dipolar orientation of such one-dimensional (1D) water chains from nanoscopic to macroscopic dimensions. A simple dipole lattice model accurately recovers key properties of 1D-confined water when compared to atomically detailed simulations. In a major reduction in computational complexity, the dipole model can be represented in terms of effective Coulombic charges, which allows us to study pores of macroscopic lengths in equilibrium with a water bath (or vapor). At ambient conditions, the water chains filling the tube are essentially continuous up to macroscopic dimensions. The properties of nanopore water can be probed experimentally with dielectric spectroscopy. Our computer simulations, carried out for a simplified water model, demonstrate that the dielectric response of 1d water chains follows Debye behavior. Exploiting that the time evolution of the total dipole moment of a 1D water chain is determined by the diffusive dynamics of essentially uncorrelated defects, we have derived simple formulas for the susceptibility and relaxation times as a function of chain length. These expressions, verified in extensive computer simulations, permit to extract fundamental molecular information such as the defect energy and their diffusion constant from dielectric relaxation spectra. The implications of the dipolar order of nanoconfined 1D water for long-range proton transport are also discussed. 16
Palermo, August 28 – September 2, 2009 13 th ECSBM −−−− Book of Abstracts ORAL PRESENTATIONS AUGUST 29 th Saturday 17
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Neutron scattering 13 th ECSBM −
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Optical spectroscopy 13 th ECSBM
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Synchrotron and XFEL spectroscopy 1
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Biomedical applications 13 th ECSBM
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DNA & RNA 13 th ECSBM −−−−
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Nanotechnology 13 th ECSBM −−
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Protein dynamics 13 th ECSBM −−
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Abramczyk H. 61, PA-37, PB-33 Acker
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XIII European Conference on the Spectroscopy of ... - ecsbm 2009

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