Research Projects

The research in our group is centred around developing simulation methods for soft materials, in particular polymers and their nanocomposites. One of those multiscale approaches is to couple molecular dynamics and finite element (FE) method to study interesting nanoscale behaviour of polymeric materials under complex loading conditions [1,2]. Finite element simulation is a cheap but less accurate method for the simulation of large systems. On the other hand, the molecular dynamics technique is well-described and expensive for observing atomic-scale behaviour in polymers, such as bond breaking, chain entanglement, etc. By coupling these two methods, we can simulate large systems more accurately with lower computational expenses. For instance, when a fracture occurs in materials under tensile load, interesting nanoscale phenomena happen around the crack tip, which can be observed using molecular dynamics simulations. Meanwhile, to reduce the computational costs, the region far from the crack tip can be modelled using continuum dynamics and successfully describe a real system. The multi-scale method has been implemented and validated for large deformations in polymers. We simulate the “interesting” regions with a detailed particle description (molecular dynamics) and the surrounding “not interesting” part using a continuum description (finite elements). The project involves designing and conducting multi-scale MD-FE simulations for new applications for our simulation method, like self-healing polymers, crack propagation in polymer blends and composites, gecko adhesion etc.

This Project is supervised by Prof. Dr. Florian Müller-Plathe and Saeed Norouzi (M.Sc.).