Laboratory
Computational Modelling
A permanent calculation base for molecular simulation, property prediction and process modelling.
What this laboratory does
The Computational Modelling laboratory provides the calculation infrastructure that supports projects across the centre. Simulations help to interpret measurements at the nanoscale and to predict the behaviour of materials and fluids under conditions that are difficult to reach experimentally. Recent questions have concerned hydrogen held in carbon nanostructures, porous solids that pull CO2 from a gas stream, and the behaviour of selected ionic liquids.
Capabilities
Molecular simulationAtomistic and coarse grained models of fluids and solids
Property predictionPhase equilibria, solubility, interfacial behaviour
Process modellingDesign and optimisation at industrial scale
Data interpretationLinking calculated structure to measured behaviour
Methods and equipment
- Molecular dynamics and Monte Carlo simulation
- Molecular based equations of state
- Phase equilibrium and interfacial property calculations
- Process simulation and optimisation
- Validation against laboratory measurements
Research lines served
This laboratory supports work across the following research lines. A project may use the laboratory for a single measurement or for a long programme of work.