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Water Dynamics in Bulk and at Interfaces

We employ molecular dynamics simulations to study the properties of bulk and interfacial water on the atomistic scale. The results of these computer simulations are visualized in the following movies:

  1. Relative motion of a chosen pair of water molecules in the continuously rearranging hydrogen-bond network in liquid bulk water:

    High quality (112 MB), low quality (32 MB)

  2. Motion of a single water molecule next to a hydrophobic diamond surface:

    High quality (175 MB), low quality (50 MB)

  3. Motion of a single water molecule next to a lipid bilayer:

    High quality (397 MB), low quality (110 MB)

A careful stochastic analysis of the fluctuating coordinates shown in the movies reveals the separation- or position-dependent diffusion properties of the molecules and as explained in detail in the corresponding articles.

Related publications:

  •  F. Sedlmeier, Y. von Hansen, L. Mengyu, D. Horinek & R. R. Netz, "Water dynamics at interfaces and solutes: Disentangling free energy and diffusivity contributions", J. Stat. Phys. 145, 240–252 (2011), link
  •  Y. von Hansen, F. Sedlmeier, M. Hinczewski & R. R. Netz, "Friction Contribution to Water-Bond Breakage Kinetics", Phys. Rev. E 84, 051501 (2011), link
  • Y. von Hansen, S. Gekle & R. R. Netz, "Anomalous anisotropic diffusion dynamics of hydration water at lipid membranes" submitted (2013)