Lead: Peter Coveney
The work package multiphysics phenomena is concerned with the development, application and optimisation of hybrid simulation methods for high performance computing applications in biomedicine and engineering.
Coupling across scales
At the centre of efficient modelling of multiphysics phenomena lies the coupling of algorithms in general and specific codes in particular. Efforts in this domain range from the very small to the very large scales including molecular systems as well as Earth System Modelling.
Explicit particle models for blood flow simulation
Current efforts include the integration of the lattice-Boltzmann implementation HemeLB with a fully resolved red blood cell model based on the immersed boundary formalism. As well in HemeLB, a coarse grained friction coupled point-like colloid model is extended to include magnetic interactions towards the modelling of magnetic drug targeting utilising ferro-fluids.
Wetting effects involving multiple fluid components and anisotropic particles
The multicomponent lattice-Boltzmann application LB3D allow to include (anisotropic) particles with a wettabilty model. Large-scale simulations of systems with wetting anisotropic particles oriented by external fields have revealed self-organisation effects by hydrodynamic dipole-dipole interaction of menisci.
Incremental coarsening of MD simulations in material science
Integrating CPMD ab-initio simulations and full-atom and coarse grained MD simulations by Amber overall model detail can be reduced while fully resolving properties in critical areas. In context of research into the swelling behaviour of clays this allowed to take several layers of clay material into consideration while at the same time preserving the crucial potential make-up at the layer edges.