Molecular Simulations of Additive Self-Assembly, Rheology, and Surface Adsorption in Complex Fluids

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The project will involve using molecular-dynamics simulations to complement a broad programme of experimental work being carried out by Infineum UK Ltd and its network of academic collaborators at the Universities of Bristol, Cambridge, Leeds, and Warwick. Examples are as follows. (1) MD simulations of amphiphilic molecules and polymers adsorbed at solid-liquid interfaces, to complement neutron and X-ray reflectivity measurements carried out at Diamond Light Source and ISIS Neutron and Muon Source. (2) MD simulations of additive self-assembly, to complement small-angle neutron and X-ray scattering and rheological measurements. (3) MD simulations of asphaltene aggregation and dispersion, to complement small-angle neutron scattering measurements. All of the work will be underpinned by industrial engagement with Infineum, co-supervision by Professor Peter J. Dowding (Infineum), and regular interactions with Infineum's scientists and academic collaborators.