Multiscale modelling for materials science and process engineering

Specific mission

Development of multiscale modelling platforms including:

(1) continuum mechanics (computational fluid dynamics, rigid-body simulation),

(2) mesoscale models (Stokesian and population dynamics),

(3) molecular models (full-atom and coarse-grained molecular dynamics)

(4) quantum chemistry.

The multiscale platforms are based on open-source license-free simulation tools and the work focuses on the development of connections between models by using different strategies (e.g. parameter passing).

Main research topics

  1. Computational Fluid Dynamics for turbulent multiphase polydisperse systems
  2. Molecular dynamics simulation of fluids
  3. Mesoscale simulation of colloidal systems
  4. Multiscale simulation of flow and transport in porous media
  5. Multiscale modeling of polymer reacting systems

Main partnerships

  • Prof. Rodney Fox, Iowa State University
  • Prof. Paola Carbone, University of Manchester, UK
  • Prof. Emilio Baglietto, Massachusetts Institute of Technology
  • Prof. Martin Van Sint Annaland, Eindhoven University of Technology
  • Prof. Ville Alopaeus, Aalto University
  • Prof. Ignacio Pagonabarraga, University of Barcellona
  • Prof. Mike Allen, University of Warwick
  • Prof. Matthäus Bäbler, KTH Royal Institute of Technology
  • IFP Energies Nouvelles, Lyon
  • ENI – Division Refining and Marketing
  • BASF – Multiphase Flow Group
  • BASF – Polymer Reaction Engineering Group
  • OPTIMAD Engineering
  • CEA - Commissariat à l'énergie atomique et aux énergies alternatives

Projects and publications

Reference laboratories