Research

My main research topic is

• Kinetic Monte Carlo simulations of surface reactions.

This means that I'm involved in the application of kMC to all kinds of reaction systems, but I'm also working on the further development of kMC and the combination of kMC with other theoretical and computation methods. In particular

• the development of new kMC algorithms,
• the development of multi-scale methods to simulate very large systems with very fast diffusion,
• the development of parallel implementations of kMC,
• the development of analytical approaches to kinetics derived from kMC,
• the calculation of kinetic parameters, which are needed as input for kMC, with quantum chemical methods, and
• the combination of kMC with methods from Evolutionary Computations to increase the amount of information that one can obtain from experimental data.

Not related to kMC is my work on

• the calculations of molecular vibrations
  • of the acidic group in zeolites, and
  • of small molecules adsorbed on transition metal surfaces,
• Wavepacket Dynamics of the scattering from and reactions of small molecules on surfaces, and
• Molecular Dynamics studies of the diffusion of molecules in zeolites.

Applications of kMC

• Dehydrogenation of NH3 on Pt(111).
• Reduction of NO on Rh(111).
• Electrooxidation of oxygen on Pt(111).
• Temperature-Programmed Desorption of CO from Rh(100).
• Reactivity of CHx on Rh(0001).
• Oxidation of CO on Pt(110).
• Oxidation of CO on Pt(100).
• Electrooxidation of CO on Pt-Ru electrodes (link to movie of 500kb).
• Electrooxidation of CO on Pt.
• Temperature-Programmed Desorption of Xe from Pt(111).
• Ordering of NO on Rh(111).
• Oscillations in CO oxidation induced by an inert adsorbate.
• Reactivity and diffusion in a simple model of a one-dimensional zeolite.
• Oscillations and cascades in the Lotka model.

Collaborations

• Dr. S.V. Nedea, Dr. J.J. Lukkien, and Prof. P.A.J. Hilbers; Department of Mathematics and Computing Science, Eindhoven University of Technology.
• Dr. M.T.M. Koper, Electrochemistry Group, Department of Chemical Engineering, Eindhoven University of Technology.
• Prof. J.W. Niemantsverdriet, Surface Science Group, Department of Chemical Engineering, Eindhoven University of Technology.
• C. Tilimpea and Dr. C.F.J. Flipse, Department of Physics, Eindhoven University of Technology.
• Dr. G. Zvejnieks and Prof. V.N. Kuzovkov, Institute of Solide State Physics, University of Latvia.
• Dr. D. Mainardi and Prof. P. Balbuena, University of South Carolina.
• Dr. R. Grabowski, University of Cracow.
• Dr. J.-P. Hovi and Prof. R.M. Nieminen, Laboratory of Physics, Helsinki University of Technology.
• Prof. R. Imbihl, University of Hannover.