A chemical engineer designing a new shampoo currently relies on trial and error, mixing ingredients and testing the result until it works. This research programme aims to replace that guesswork with predictive computer models that can design molecules and mixtures for specific purposes from first principles. The problem is that designing new functional materials—from drug crystals to industrial solvents—remains slow and expensive. While scientists have made progress modelling matter at the molecular scale, these models rarely connect reliably to the larger scales of products and manufacturing processes. This programme addresses that gap by building predictive tools grounded in fundamental thermodynamics, then making them accessible to non-experts. If successful, the research could transform how industries develop new products. A pharmaceutical company could design a drug crystal that dissolves at the right rate without testing hundreds of candidates. A cosmetics manufacturer could formulate a stable microemulsion—like shampoo—with fewer iterations. A chemical plant could select a solvent that promotes a reaction efficiently while being easier to recycle. This is fundamental science with clear industrial intent. The team of systems engineers and thermodynamicists will develop generic modelling approaches, then test them on four specific applications: organic reactions in solvents, polymer design, drug crystals, and structured materials like polymer blends and liquid crystals.
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Functional molecules (such as polymers, surfactants, ionic liquids and solvents) and structured phases (such as crystalline materials, micelles and liquid crystals) are of immense industrial importance in areas ranging from the traditional chemical and petrochemical sectors to the personal care, pharmaceutical, agrochemical and biotechnology sectors. Large strides in our ability to model matter from the molecular to macroscopic scales have been made in recent years, and it is timely to exploit these advances to make more rational design decisions in developing new materials. MOLECULAR SYSTEMS ENGINEERING focuses on the development of methods and tools for the design of better products and processes in applications where molecular interactions play a central role. By MOLECULAR we refer to the development of predictive models that are built upon a fundamental understanding of the behaviour of functional molecules, and which rely on physically meaningful parameters. The resulting models should incorporate the most up-to-date scientific knowledge and be accessible to non-experts. By SYSTEMS we refer to the development of techniques that are generic and can therefore be used to tackle problems in a range of applications. We place particular emphasis on the correct and efficient integration of models across different scales, so that molecular-level models can be used reliably at the larger scale of products and processes. By ENGINEERING we refer to our focus on 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. This research programme thus aims at addressing the general grand challenge of finding molecules, or mixtures of molecules, which possess desired properties for their end-use and for processing. A multidisciplinary team of systems engineers and thermodynamicists will develop modelling approaches to address generic problems in predicting the behaviour of matter, and will apply them within computer-aided design tools to solve problems in four important areas of application: the promotion of organic reactions in solvents, polymer design, the design of effective drug crystals, the design of structured materials such as polymer blends, microemulsions (e.g. shampoos) and liquid crystals.
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