Prof. Harry Van den Akker
University of Limerick
Assoc Prof. Damien Thompson
University of Limerick
Funded Investigators: Asst Prof. Anthony Reilly, Dublin City University, Dr Davide Tiana, University College Cork, Prof. Stephen O’Brien, MACSI, University of Limerick, Dr Sarah Mitchell, MACSI, University of Limerick, Prof. Andrew Fowler, University of Limerick.
MODELLING addresses the key challenges by developing new techniques to design and predict behaviour in silico in order to reduce trial-and-error experimentation.
Demonstrating expansion of the State of the Art:
Computational Fluid Dynamics techniques provide a better understanding of the dynamics of both the local phenomena and processes (by means of completely resolving them, in DNSs) and the overall flow and mixing behaviour of process equipment (by using advanced models).
Atomic-scale modelling; computer-aided design of experiments; molecule-molecule, molecule-solvent and molecule-surface interactions; complex APIs; molecular formulations. Modelling in the fields of fluid mechanics, turbulence, multi-phase flow and transport phenomena; simulations: computational fluid dynamics, lattice Boltzmann simulations.
Modelling provides the central unifying pillar of Pharm5. By rationally designing from the molecular to materials to macro scale we will dramatically reduce the number of experiments that must be performed to discover and design new molecules, crystals, co-crystals and nanoparticle-enabled deliveries, and to engineer and optimise formulation and processing conditions to deliver new pharma and biopharma solutions.
Example project: framework for understanding and predicting multi-component solid forms from first principles
