Molecular/Materials Driven Chemical Engineering
In the molecular/materials research theme, we concentrate our research on:
- The development of predictive models built upon a fundamental understanding of the behaviour of functional materials, such as polymers, pharmaceuticals, membranes and liquid crystals, and complex mixtures, such as consumer products or petrochemicals;
- The development of techniques that are generic and can therefore be used to tackle problems in a range of applications, with particular emphasis on efficient integration of models across different scales, allowing molecular-level models to be used reliably at the larger product/process scale;
- Applications where the key issue is to achieve desired behaviour, be it optimal end-use properties for a product or optimal performance for a manufacturing process. The capabilities of our predictive models are fully exploited by using them not only to gain basic understanding but also to solve industrially relevant problems.
In order to understand materials in the context of their manufacturing and use, our models span the entire range of relevant length scales, from electronic structure representations to process scale models. Progress in this theme is driven by the unique combination of advances in two fields – molecular modelling and systems engineering – and at the interface between these areas.
