Next-generation Digital Design technology for Formulated Products involving complex materials


New therapeutic products in the pharma industries are invariably large, complex chemical molecules -- e.g., synthetic active ingredients, amino acids, peptides etc. In the consumer goods and food industries, complex emulsions form the backbone of products such as detergents, beauty products, milk and other liquid-based foods. An essential pre-requisite for model-based Digital Design and Production of these materials is the accurate prediction of their physical and other behavioural properties. Quick and reliable property calculations will allow a transformational way of working which will benefit customers, e.g. by accelerating access to novel oncology therapies with improved efficacy.Traditional approaches for material property prediction for complex systems rely primarily on empirical methods that require extensive experimentation and offer limited predictive accuracy beyond the range of experimental data. This severely limits their applicability within Digital Design, where the ability to investigate a wide range of alternatives _in silico_ without the need for extensive experimentation is key.Recent advances in statistical mechanics of fluids are beginning to offer the promise of a more systematic and rigorous approach to addressing at least some key challenges, e.g., the prediction of solid/liquid equilibria (solubility) for pharmaceutical systems of industrial importance, speciation of complex reactive mixtures, and transport properties for a wide range of systems. These academic developments have been paralleled by the emergence of a new commercially-available software code called gPROMS Properties, which incorporates recent academic advances in this area and is already fully coupled within process modelling tools used to underpin Digital Design applications in the pharmaceutics, food and chemicals sectors.Today, gPROMS Properties is being successfully applied to the Oil & Gas and chemical/petrochemical industries, where the systems of interest are primarily gases and simple fluids. This fast-track project aims to develop and extend gPROMS Properties to become an enabling technology able to meet the more complex needs of the formulated products industries, using a two-pronged approach. The technological basis will be developed by expanding the _types_ of systems that can be handled (e.g. emulsions) and the _types_ of properties that can be predicted (e.g. solid/liquid equilibria, micelle formation conditions, and rheological properties). Simultaneously, the _ranges_ of molecules that can be modelled will be expanded by further exploration of publicly available data. These developments will be applied by industrial partners to solve business problems, demonstrating that virtual product and process design in the formulated products industries is now coming within reach.


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