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ASYSimg
COMPUTATIONAL MODELING IN CLAY MINERALOGY
Instituto Andaluz de Ciencias de la Tierra (IACT) CSIC- Universidad de Granada
Av. de las Palmeras, 4.
18100-Armilla, Granada, Spain
This workshop is a good opportunity to know the potential application of computational modeling methodologies in Clay Science for scientists without background in theoretical chemistry or physics and for experimental researchers looking for tools applied to their experimental investigations. At the same time, this workshop can be useful to theoreticians to know different methodologies techniques and applications. From the meeting between experimentalists and theoreticians useful discussions will be welcome in order to promote future scientific collaborations in clay science.
Program (provisional)

  • Introduction (C. Ignacio Sainz-Díaz, IACT).
  • Molecular modeling with forcefields based on empirical interatomic potentials (Hendrick Heinz, University of Colorado USA).
  • Molecular dynamics simulations of clays and related materials with CLAYFF force field (Andrey Kalinichev, Nantes France).
  • Thermodynamical analysis and applications of molecular modeling with forcefields and coarse-grained simulations (Valentina Erastova and Tom Underwood, Durham University UK).
  • Fundamentals ab initio calculations (Alfonso Hernández-Laguna, IACT).
  • Quantum mechanical modeling of the vibrational spectra of clays (James Kubicki, University of Texas at El Paso, USA).
  • Multiscale simulation of hydrated clays: ab initio and classical Molecular Dynamics (Edo S. Boek, Cambridge University UK)
  • Ab initio molecular dynamics and metadynamics (Sergey Churakov, University of Bern Switzerland)
  • Mesoscale simulations on clays (James Suter, University College of London, UK)
  • Practical sessions (Ana Borrego-Sánchez and Elizabeth Escamilla-Roa, IACT)

For practical sessions a room with 10 PC’s will be available. Exercises will be based on the use of visualizers of crystal structures for building models and results analysis and some small molecular modelling calculations. Students can bring their own research items and use them for the training practical sessions.

If you are interested in taking this course please fill this form and send it to C. Ignacio Sainz-Díaz ([email protected])


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