Multiscale Modelling of Colloid-Polymer Systems for Novel Vi scoelastic Materials

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ContextColloid-polymer systems, which offer the scope for tuning inter-particle interactions, are of interest for both fundamental science and formulation engineering. These systems, compared to hard-sphere colloids, display a more complex phase behaviour, and illustrate the importance of the kinetics of phase transitions in the presence of metastable states. Moreover, colloid-polymer systems find wide applications in cosmetic and personal care formulations, where the shelf life and rheology of the products are critical. Understanding the fundamentals of colloid-polymer systems thus holds the key to informed formulation of many consumer products. From these perspectives, the questions pertinent to the stability and mechanical properties of colloid-polymer systems are of particular relevance. Although computer simulation studies have become a useful means, complementary to theory and experiment, to address these questions, the length and time scales involved in the problem demand further methodological advances, especially in the context of investigating the rheology of these soft materials.Aim and objectivesThe aim of this PhD project is to develop a novel computational platform to further our capability of rationally designing colloidal-polymer systems, with tailored microstructure and rheology of industrial relevance, and forecasting their stability. The major objectives of this project are to relate microstructure to viscoelastic response of these soft matter systems and to explore the prospects for designing soft materials with novel viscoelastic properties.Novelty of the research methodologyTo this end, the project will employ advanced simulation techniques and multiscale modelling to investigate the structure, dynamics and viscoelastic properties of these multicomponent systems. The dissipative particle dynamics (DPD) simulation technique has emerged as a useful mesoscale computational tool for investigating the rheology of particulate suspensions for the advantages it offers in the treatment of spatial and temporal scales involved in an explicit solvent description. The DPD simulation technique will underpin the novel computational platform that we aim to develop for multiscale modelling. The methodological development will seek parameterisation to allow representation of real systems. The applications of this computational platform will inform formulation of soft mat materials with novel viscoelastic properties.Potential impact The project will result in an enabling capability of designing soft materials with tailored microstructure and rheology, which will have strong implications for informed formulation of consumer products of industrial relevance. The research programme will train the PhD student in the broad interdisciplinary field of soft matter and the student will develop expertise in state-of-the-art computational methods, underpinned by the theoretical framework of statistical mechanics, to study soft matter in general, and specifically colloid-polymer systems. The trained individual will be of immense value also to meet the demand of skilled researchers in the area of modelling and computation at industries such as Procter & Gamble, Unilever, BP, Shell and many others, where colloid science has a strong base.Alignment to EPSRC's strategies and research areasThe present project is in the research area of complex fluids and rheology, which is crucial for the UK's formulation capability. This project falls within the remit of the EPSRC's theme, manufacturing the future, and supports recent initiatives for informed formulation. In fact, formulation is one of the 22 priorities identified in the Innovate UK High Value Manufacturing strategy.