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Journal of Statistical Physics

, Volume 145, Issue 2, pp 240–252 | Cite as

Water Dynamics at Interfaces and Solutes: Disentangling Free Energy and Diffusivity Contributions

  • Felix Sedlmeier
  • Yann von Hansen
  • Liang Mengyu
  • Dominik Horinek
  • Roland R. Netz
Article

Abstract

The dynamics of single water molecules in bulk and at interfaces is studied by means of molecular dynamics simulations. We use a recently developed stochastic method based on the Fokker-Planck equation to disentangle the contributions of the free energy and diffusivity profiles on the local dynamics. The strong variations found in the diffusivity profiles are crucial for accurately modeling the water kinetics. A comparison of hydrophobic and hydrophilic substrates and solutes yields significant differences in the diffusivities, which can be attributed to the presence of hydrogen bonds.

Keywords

Water dynamics Molecular dynamics simulations Varying diffusion coefficient Mean first-passage times 

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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  • Felix Sedlmeier
    • 1
  • Yann von Hansen
    • 1
  • Liang Mengyu
    • 1
  • Dominik Horinek
    • 1
    • 2
  • Roland R. Netz
    • 1
    • 3
  1. 1.Physics DepartmentTechnical University MunichGarchingGermany
  2. 2.Institut für Physikalische und Theoretische ChemieUniversität RegensburgRegensburgGermany
  3. 3.Fachbereich PhysikFreie Universität BerlinBerlinGermany

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