Molecular Dynamics for Reactions of Heterogeneous Catalysis

  • A. P. J. Jansen
Part of the NATO ASI Series book series (NSSB, volume 265)


An overview is given of Molecular Dynamics, and numerical integration techniques, system initialization, boundary conditions, force representation, statistics, system size, and simulations duration are discussed. Examples from surface science are used to illustrate the pros and cons of the method. Two new methods are presented with which it is possible to compute reaction rates and reaction mechanisms in spite of activation barriers that are much higher than thermal energies, and results are shown for Xe desorption from Pd(100).


Molecular Dynamics Molecular Dynamics Simulation Activation Barrier Schrodinger Equation Phase Space Density 
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Copyright information

© Plenum Press, New York 1991

Authors and Affiliations

  • A. P. J. Jansen
    • 1
  1. 1.Laboratory for Inorganic Chemistry and CatalysisEindhoven University of TechnologyEindhovenThe Netherlands

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