A New Method to Model the Dynamic Structure Factor by Molecular Dynamics Simulations

Coordinating university or institute

Chalmers University of Technology, www.chalmers.se



Project description

In this collaborative project between Chalmers, ESS, ISIS and the Niels Bohr Institute we aimed to overcome the difficulty to interpret and understand inelastic and quasielastic neutron scattering data (information about molecular and atomic motions) by developing a new computer modelling method to model the dynamic structurefactor, S(Q,w). The method is a dynamical correspondence to the Empirical Potential Structure Refinement (EPSR) method used to produce structural models of materials in quantitative agreement with neutron and x-ray diffraction data. The developed tool is a computer-based simulation tool that can then model the dynamic data (how atoms and molecules move) from neutron scattering by refining the model potentials in a molecular dynamics simulation until the simulation can reproduce the experimentally measured data.




  • Jan Swenson, Professor, Chalmers University of Technology, Department of Physics
  • Heloisa Bordallo, Associate professor, Niels Bohr Institute, Condensed Matter Physics
  • Anders Markvardsen, Researcher, ISIS Neutron and Muon Source, STFC
  • Thomas Holm Rod, Researcher, European Spallation Source

Core deliverables

  • A software package for modelling the dynamics of basically all types of molecular systems.
  • New computer modelling method to model the dynamic structure factor, S(Q,ω), by molecular dynamics (MD) simulations.
  • The computer simulation community get a unique possibility to refine their interatomic model potentials (or force-fields) for ordinary MC and MD simulations.
  • This method provides new possibilities to interpret and understand inelastic and quasielastic neutron scattering data.

Total budget

EUR 850,000


  • Chalmers University of Technology
  • Niels Bohr Institute
  • ISIS Neutron and Muon Source
  • European Spallation Source
210525 Mdmc Algorithm

Procurement codes

Information technology

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