Research line
Simulation and modelling
A model is useful when it changes what an experiment can decide. The centre builds models for that purpose.
Why it matters
Molecular simulation can explore conditions that are difficult or expensive to reach in the laboratory. Process models can test a design before a pilot plant is built. Neither replaces measurement, but both can make measurement more focused.
How we approach it
We use molecular based equations of state, molecular simulation and process models. A recurring theme is the behaviour of fluids and fluid mixtures near interfaces, under pressure or in confined pores. The models are validated against experimental data and then used to interpret new systems.
Focus areas
- Molecular based equations of state
- Phase equilibria and interfacial properties
- Ionic liquids and complex fluids
- Process simulation and optimisation
- Validation against laboratory data
Selected project context
The computational laboratory provides a permanent calculation infrastructure for projects across the centre. Its work supports the interpretation of adsorption, solubility and phase behaviour measurements.
Related laboratories
Work in this line draws on the following laboratory spaces. Projects may use one or several of them, depending on whether the question is computational, analytical or process based.