Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 36: Poster Session II (Organic films and electronics, photoorganics; Nanostructures; Plasmonics and nanooptics, Surface chemical reactions and heterogeneous catalysis, Surface dynamics )

O 36.76: Poster

Dienstag, 12. März 2013, 18:15–21:45, Poster B2

Structural and Dynamical Properties of Nitrates of Alkali Metal in the Vapor-aqueous Interface — •Gang Huang — Institute for Pysics, University of Mainz,Mainz, Germany

The structure of ions at the vapor-aqueous interface, and their influence on the water's hydrogen bond network is of special interest to the atmospheric chemistry community. The use of surface specific vibrational spectroscopy techniques has permitted to elucidate some aspects of surface hydrogen bond structure for water in the presence of ions [1]. The influence of molecular ions (such as nitrate and sulfate ions ) has been analyzed, but proved more elusive than that for halide solution [2].

We use ab initio molecular dynamics to analyze the structure and dynamics of the vapor-aqueous interface containing LiNO3 and to provide a microscopic interpretation of recent experimental results from the group of H. Allen. Vibrational density of states is used to extract the vibrational signatures for the ions and the surrounding water molecules. Gas phase clusters of (Alkali)NO3(H2O)n (n=3,4,5) have been used to obtain the effects of different Alkali ions on hydrogen bond network. The MD simulations were performed with the software suite CP2K.

[1] A. Jubb, W. Hua, and H. Allen, Ann. Rev. Phys. Chem. 2012, 63:107

[2] S. Gopalakrishnan, P. Jungwirth, D. Tobias, and H. Allen, J. Phys. Chem. B 2005, 109, 8861-8872