Details of Grant 

EPSRC Reference:	EP/E016340/1
Title:	Molecular Systems Engineering: From Generic Tools to Industrial applications
Principal Investigator:	Jackson, Professor G
Other Investigators:	Adjiman, Professor CS Muller, Professor E Galindo, Professor A Pantelides, Professor CC Pistikopoulos, Professor E
Researcher Co-Investigators:
Project Partners:	BASF Bristol Myers Squibb Company (Global) GlaxoSmithKline plc (GSK) Procter & Gamble
Department:	Chemical Engineering
Organisation:	Imperial College London
Scheme:	Standard Research
Starts:	18 June 2007	Ends:	17 September 2013	Value (£):	3,025,729
EPSRC Research Topic Classifications:	Design of Process systems
EPSRC Industrial Sector Classifications:	Chemicals Pharmaceuticals and Biotechnology
Related Grants:
Panel History:
Summary on Grant Application Form
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.
Key Findings
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Potential use in non-academic contexts
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Organisation Website:	http://www.imperial.ac.uk