Berlin 2018 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 29: Particulate Matter: From microscopic interactions to collective motion (joint session DY/CPP)
DY 29.6: Vortrag
Dienstag, 13. März 2018, 15:15–15:30, EB 107
Relaxation of hydrogen bond network in water subject to E-field — •Andreas Baer1, Zoran Milicevic1,2, David Matthew Smith2,3, and Ana-Suncana Smith1,2 — 1PULS Group at the Institute for Theoretical Physics and EAM, FAU Erlangen-Nürnberg, Germany — 2Division of Physical Chemistry, Institute Ruđer Bošcović, Zagreb, Croatia — 3Computer Chemistry Center, FAU Erlangen-Nürnberg, Germany
Most of the amazing properties of liquid water stem from the fluctuations in the uninterrupted network of hydrogen-bonded molecules.1 One such phenomena is the splitting of transport coefficients in an electric field, which despite the enormous technological implication, is an effect not yet understood from the microscopic point of view. We address this problem by simulating pure water in a uniaxial E-field under ambient conditions using the GROMACS framework.2 After quantifying the translational and orientational dynamics of water molecules, characteristic, anisotropic timescales for the reordering of hydrogen bonds are retrieved. A novel relaxation process occurring on the picosecond timescale is detected, and unambiguously associated with cooperative rotations of multiple hydrogen-bonded molecules that induce a slow relaxation of components of the macroscopic shear viscosity that are parallel to the field direction.3 [1] Luzar, A.; Chandler, D. Nature 1996 379, 55-57. [2] Milicevic Z., Marrink S. J., Smith A.-S., Smith D. M. J. Mol Mod 2014 20, 2359 [3] Milicevic Z., Baer A., Smith D. M., Smith A.-S., PRX submitted