The University of Tennessee
The Department of Chemical Engineering


Molecular Simulation Images
from the Computational Materials Research Group

These animations are created from various molecular dynamics simulations and quantum calculations.   The JavaScript code JSMol is used to view and interact with these structures. Therefore, a modern browser capable of running JavaScript is required. In 2014, Eleanor Leffler updated these pages from Chime to JSMol.
Animations by David Keffer.

    1,4-Benzenedithiol on Au (1,1,1)

  • movie 1  (2001)
    1,4-benzenedithiol on Au (1,1,1)
    Temperature = 300 K
    delta time = 0.5 fs
    equilibration from initial configuration close to equilibrium configuration
    using Wick's benzene potential
  • movie 2  (2001)
    1,4-benzenedithiol on Au (1,1,1)
    Temperature = 300 K
    delta time = 0.1 fs
    equilibration from initial configuration close to equilibrium configuration
    using Wick's benzene potential
  • movie 3  (2001)
    1,4-benzenedithiol on Au (1,1,1)
    Temperature = 300 K
    delta time = 0.5 fs
    equilibration from initial configuration close to equilibrium configuration
    using Wick's benzene potential
    binding S is mobile
  • movie 4  (2001)
    144 adsorbates on a square area of gold surface with sides of length 80.0* sAu
    At infinite dilution. No intermolecular adsorbate-adsorbate interactions
  • movie 5  (2001)
    300 adsorbates on Au (111)
    time step = 0.5 fs
    starting from an equilibrium configuration.
  • movie 6  (2001)
    300 adsorbates on Au (111)
    time step = 0.1 fs
    starting from a non-equilibrium configuration.
  • movie 7  (2001)
    more testing

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