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.

There is a growing need to devise methods for stabilisation of active ingredients in liquid and control of their release to the right place at right time, covering a wide range of industrial applications, particularly in the area of small sized molecules. Examples include controlled release of perfumes from fabrics or cosmetic products, delivery of artificial diets to marine fish larvae, bacteriacides in food pipelines, insecticides on soft furnishings or foliage, dyes or inks, adhesives, and drugs in the body. The best way to achieve these objectives is using microcapsules. However, controlling the stability and release of the core chemicals have been proven to be not well understood. In particular, controlling leakage of small molecules is extremely challenging and has not been achieved so far, which has limited the impact and suitability of microcapsules for wide applications. It is proposed to prepare microcapsules having dual shells, which combines the concepts of triggered release (the outer shell may be broken by applied mechanical force) and sustained release (the inner shell with certain permeability). The aim of this project is to formulate and characterise novel double-shell microcapsules with desirable structure and mechanical properties in order to realise stabilisation and controlled delivery of active ingredients made of small molecules, via collaboration between chemical engineering (Professor Z Zhang's group) and chemistry (Professor J Preece and Professor B Vincent, Polymer and Colloid Group in the University Bristol), and between the academic groups and two international companies Appleton Paper Inc., USA, which has three manufacture sites in the UK as a manufacturer of industrial microcapsules and Procter and Gamble, UK (Professor D. York's Technology Breakthrough Group) as an end user of microcapsules.

This project will develop ground-breaking instrument technology enabling manufacturers of plastic bottles the capability of applying a scientific approach to material development, process and product design; thereby becoming more efficient in terms of material and energy usage. The most common process for manufacturing plastic bottles is Injection Stretch Blow Moulding (ISBM), which is primarily used to manufacture Polyethylene Terephthalate (PET) bottles for the carbonated soft drink (CSD) and water industries, a global market estimated to grow to £57 billion by 2017. Due to environmental concerns and the volatility of resin cost, there is a continual drive to lightweight these containers. However in order to do this manufacturers lack scientific instrumentation that can provide quantifiable data on the manufacturability of preforms and on the subsequent mechanical properties of the bottles they manufacture. This research program will address this issue by developing a novel instrument that will integrate technology in modelling, instrumentation and image analysis that will form the basis for a new approach for the industry towards preform/bottle design, material analysis and quality control. The technology will lead to downstream impacts through innovative manufacturing, including more efficient, customised machines for injecting preforms and blowing bottles for a range of new materials. With better understanding of the impact of processing conditions on preform manufacturability and bottle performance it can be expected that lightweight containers can be developed in shorter times. This will bring environmental and societal impact through reduced material, energy and transport and economic impact through businesses producing cheaper containers and through sales of a new instrument.

PREMIERE will integrate challenges identified by the EPSRC Prosperity Outcomes and the Industrial Strategy Challenge Fund (ISCF) in healthcare (Healthy Nation), energy (Resilient Nation), manufacturing and digital technologies (Resilient Nation, Productive Nation) as areas to drive economic growth. The programme will bring together a multi-disciplinary team of researchers to create unprecedented impact in these sectors through the creation of a next-generation predictive framework for complex multiphase systems. Importantly, the framework methodology will span purely physics-driven, CFD-mediated solutions at one extreme, and data-centric solutions at the other where the complexity of the phenomena masks the underlying physics. The framework will advance the current state-of-the-art in uncertainty quantification, adjoint sensitivity, data-assimilation, ensemble methods, CFD, and design of experiments to 'blend' the two extremes in order to create ultra-fast multi-fidelity, predictive models, supported by cutting-edge experimental investigations. This transformative technology will be sufficiently generic so as to address a wide spectrum of challenges across the ISCF areas, and will empower the user with optimal compromises between off-line (modelling) and on-line (simulation) efforts so as to meet an a priori 'error bar' on the model outputs. The investigators' synergy, and their long-standing industrial collaborations, will ensure that PREMIERE will result in a paradigm-shift in multiphase flow research worldwide. We will demonstrate our capabilities using exemplar challenges, of central importance to their respective sectors in close collaboration with our industrial and healthcare partners. Our PREMIERE framework will provide novel and more efficient manufacturing processes, reliable design tools for the oil-and-gas industry, which remove conservatism in design, improve safety management, and reduce emissions and carbon footprint. This framework will also provide enabling technology for the design, operation, and optimisation of the next-generation nuclear reactors, and associated reprocessing, as well as patient-specific therapies for diseases such as acute compartment syndrome.

Age-related changes to the structure of the skin such as thinning, wrinkling and loss in flexibility are the result of changes in the regulation and composition of the dermal extra-cellular matrix (ECM). With age processes that degrade the ECM tend to dominate over regenerative processes. The consequences are the visible changes we all know together with increased incidence of conditions such as psoriasis, fibrosis, melanoma and impaired wound healing. Advanced anti-ageing skin-care products that target the causal mechanisms underlying these changes are a multi-billion pound industry which is forecast to increase over the coming decades. However much remains unknown about these mechanisms, and an in depth understanding of the processes involved in the maintenance of the ECM will provide better quality products and - perhaps more importantly - further our understanding of the skin ageing process itself. The use of animals in skincare product development is widespread but is not necessarily very informative due to fundamental differences in biology with humans. Animal testing in cosmetics sold in the UK was first banned for tests carried out in the UK in 1998, EU in 2009 and extended to all countries in 2013. However, many animals, laboratory mice in particular, are routinely used in the basic research leading to identification of novel products for skin healthcare. Here, we aim to use a systems biology approach integrating in-silico discovery and in-vitro validation to offer a powerful alternative to animal experimentation. We will use this approach to generate computer models of age-related changes in the maintenance of ECM in the human dermis and use them to identify intervention strategies to counter undesirable changes. Our computational models will be informed with data generated from human dermal cells, thereby avoiding focus on processes that may only be relevant in animal models. Once established the computer models will be used to explore treatment strategies and in more complex combinations that can be carried out solely in laboratory experiments. Those treatments that look promising will be tested in our in-vitro system which we have developed to behave very much like human skin. Our in-vitro dermal model allow us close control over which cells are grown within the tissue and how we can study them. We will use our system to help streamline product development for industry. An additional outcome will be a central computational resource where our data and models will be kept together and a software interface to allow others to interact with the models.