Regensburg 2016 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 28: Poster - Complex Fluids, Granular Matter, Glasses

DY 28.16: Poster

Dienstag, 8. März 2016, 18:15–21:00, Poster C

Molecular dynamcis study of modified SPC/e water in neutral confinements — •Robin Horstmann, Michael Vogel, and Felix Klameth — Institut für Festkörperphysik, TU Darmstadt, Hochschulstraße 6, 64289 Darmstadt, Germany

Liquids either supercooled close to the glass transition temperature or inside nanoscopic confinements exhibit a slowdown of dynamics of several orders of magnitude. While a full explanation is still missing the ECNLE (elastic collective nonlinear Langevin equation) theory proposed by Mirigian and Schweizer et al. [1] shows promising features explaning the α relaxation as a combination of a local hopping motion and the elastic distortion of the environment.

Recent molecular dynamics simulations [2] showed that the ECNLE theory, proposed for supercooled vdW-like systems, well describes the dynamcis of interfacial water. In this simulation work, neutral pores were used, i.e., a fraction of the bulk water was pinned leaving a nanoscopic pore of selectable geometry. Here, we reduce the partial charges of SPC/e water to systematically study the role of hydrogen bonds and to move in the direction of vdW-like behavior. Using the advantages of trajectories from molecular dynamics simulations we perform spatially resolved calculations of correlations, e.g., of the incoherent scattering functions, near the pore wall.
[1] Mirigan & Schweizer et al., J. Phys. Chem. Lett., 2013, 4 (21), pp 3648-3653
[2] Klameth et al., J. Phys. Chem. Lett., 2015, 6(21), pp 4385-4389