Development of theories and simulation techniques for multiscale mechanistic modelling
Overview
This theme focuses on building the next generation of physics-based models capable of predicting particulate and multiphase systems from the atomic scale to industrial equipment scale. These models quantify the complex interactions governing particle–particle, particle–fluid and multi-field behaviour, allowing a transition from black-box industrial operation to mechanistic, predictive simulation.
Work spans three scales:
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Sub-particle/atomic scale – using FEM, MD and DFT to understand forces, torques, adhesion, cohesion, heat and mass transfer.
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Particle scale – extending DEM and CFD-DEM to model realistic mixtures (cohesive, nano, non-spherical, heated/cooled, multi-sized) and coupling with heat/mass transfer through LB, SPH and radiation models.
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Continuum scale – developing advanced averaging theories to derive continuum constitutive models from discrete data, enabling process-level simulation with higher accuracy.
These developments form the foundational enabling science for all downstream industrial applications in the Hub.