The research agenda of the Laboratory is based on three pillars:
- Development of new mathematical methods and algorithms for atomistic-based multiscale modelling and simulation.
- Implementation of these methods using novel supercomputer technologies.
- Using these tools to solve actual interdisciplinary scientific and technological problems: water-based biomolecular systems; minerals, clays and cements; gas hydrates; filtration processes in porous media; glassy and amorphous states; polymer materials; radiation damage of materials etc.
An international team of scientists led by EPFL Lausanne, ETH Zurich and Rice University has created a database of molecular dynamics models that simulate the properties of cement in all its varieties.