Hauptseminar Multiscale Simulations SS 2016/Ab initio molecular dynamics: Proton transport in water

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Datum
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Thema
Ab initio molecular dynamics: Proton transfer in water
Vortragender
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Betreuer
Frank Uhlig

Contents

In this topic, the mechanism of proton transfer in water will be discussed. Basics of ab initio molecular dynamics, and the mechanism of proton transfer in water will be presented. The mechanism in water will be compared to the one in phosphoric acid. Furthermore, influences of applied methods, solvation environment, and quantum nuclear effects should be discussed briefly.

Literature

AIMD

  • Kirchner, B; di Dio, P.J.; Hutter, J; Top Curr Chem. 307, 109-53. (2012) doi:10.1007/128_2011_195
  • Hutter, J. et al.; Wiley Interdisciplinary Reviews: Computational Molecular Science 4, 15-25 (2014) doi:10.1002/wcms.1159
  • Marx, D and Hutter, J; Ab-initio Molecular Dynamics: Theory and Implementation In: Modern Methods and Algorithms of Quantum Chemistry, ed. by J. Grotendorst. Forschungszentrum Jülich, chap. 13, pp. 301-449.; link

Proton-transfer in water

Proton-transfer in phosphoric acid and in general