Introduction and Applications to Molecular Dynamics

Prof. Fernando Álvarez González

DIPC seminar room

October  2021

Introduction to the general and broad topic of the computation of the collective properties of a many-particle system by solving the individual classical dynamics of each particle in interaction with the other particles. This field of molecular dynamics is a thriving field that have seen very interesting applications in the topics of soft matter such as biophysics and polymer physics as well as in gas dynamics, reactions and catalysis on solids and even in the general simulation of certain aspects of chemical reactions.

4 lectures of 60 minutes each distributed in the following way:

  • A general overview of elements in molecular dynamics simulations.
  • Synergetics of neutron scattering techniques and fully atomistic molecular dynamics simulations.
  • Applications of atomistic molecular dynamics in polymers and soft matter in general:
    • Linear homopolymers.
    • Polymer blends.
    • Graphite oxide layers intercalated by PEO.
    • Fully atomistic molecular dynamics simulations in water.

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