Modelling of structure and flow properties of dendritic polymers

Dr Jaroslaw T. Bosko and Dr Ravi Prakash Jagadeeshan, Department of Chemical Engineering, Faculty of Engineering
The great interest in hyperbranched polymers is driven largely by the exciting possibility that their unique architecture can be exploited to produce materials with entirely new properties. Examination of the flow behaviour of polymers in solution through theory, computer simulations and experimental characterisation provide a powerful tool for exploring the relationship between the molecular structure and macroscopic properties. In this project, researchers are developing and implementing Brownian Dynamics Simulation and Molecular Dynamics algorithms suitable for modelling of hyperbranched polymers. The developed software is used to study the structure and rheology of macromolecules with complex topologies. Understanding of the structure and deformation properties of novel kinds of dendritic polymers and how these relate to their flow properties will enable design and manufacture of novel materials with a wide range of applications from materials science through to medicine.

Molecular simulations can be used to study properties of polymeric materials (melts, blends, or solutions) both in equilibrium as well as in the transient or steady-state flows. The information obtained from the Molecular or Brownian Dynamics simulations enables analysis of the macroscopic behaviour of the studied system as well as the structural and dynamic properties at the molecular and sub-molecular scale. The latter ones are often not accessible through the experimental characterisation and provide valuable insight that can assist in interpretation of the experimental data or contribute to the development of the theories. For more information, please see this page.