Modelling of microscale rheology
The overall aims of WP1 are to develop a suite of multi-scale simulation techniques linking the micro-structure of complex fluids to their rheological behaviour in industrial scale processing.
The principal methods employed will be Computational Fluid Dynamics (CFD) and Dissipative Particle Dynamics (DPD). We will develop a series of continuum based approaches to describe laminar, transitional or turbulent flows in industrial equipment. These techniques will then be used to develop scale-up and scale-down rules for materials processing.
WP1.1 Development of Continuum approaches (Prosser, Fonte, Cates, Panesar, Watson, Kowalski)
- Population Balance Model
- Energy Transport Model
- Viscoelastic CFD model
WP1.2 DPD Particulate based modelling (Carbone, Masters, Rodgers, Warren)
- Validation of DPD models
- Development of viscoelastic DPD model
WP1.3 Integrating DPD with CFD via constitutive equations (Carbone, Masters, Cates, Warren)
- Quantify micelles growth, scission/recombination, surfactant intermicellar rates, branch-point formation free energy and mobility for the basic fluid and multicomponent mixtures
High sheer mixer.
Simulations of irreversible viscosity build via an energy-based continuum damage model.
Transient (irreversible) damage variable for work thickening fluid (HSM).
Turbulent viscosity predictions for work-thickening fluid (HSM).
Lagrangian particle tracking of fluid mixing in a Sonolator.
Dissipative Particle Dynamics simulation of dissolution of lamellar phases in water: Top: surfactant dissolving to worm like micelles with a high viscosity; Middle: surfactant plus alcohol dissolving to spherical micelles with a low viscosity; Bottom: surfactant plus oil not dissolving in the time frame.
Dissipative Particle Dynamics simulation of reactive micelles. The micelles invert reversibly as the solvent changes properties, this can release active ingredients for a targeted delivery
