Molecules to Product

Aims:
a) Identifying typical asphaltene architectures based on published structures (example of a potential structure in figure 1) and design synthesis routes to prepare the model structures on the mg-scale;
b) Undertake physicochemical characterization of the model structures and compare to the behaviour of asphaltenes in solvents of different aromaticity (DLS, SAXS);
c) Using a structure-activity based design approach to synthesise small dispersant molecules that stabilise model asphaltenes in solution;
d) Understanding the surface science and bulk behaviour of the new dispersants when interacting with the model compounds.

Global trade heavily depends on the marine sector with 80% (by volume) of the world's merchandise carried by sea. 1 14% of all GHG emissions are due to transportation, and while the internal combustion engine is being phased-out in light vehicles, the marine sector has made little progress as it faces substantial technological barriers to implement low-carbon alternatives. Shipping accounts for 3-5% of global CO2 and GHG emissions, with 90% of global SO2 emissions originating from the marine sector. 2 To meet the goals of the Paris Agreement, the sulphur content in fuel oil is to be dramatically lowered under the IMO2020 regulation. 3 However, the new fuel composition has led to poor fuel and engine performance linked to the stability of asphaltenes. The project will provide new direction in fuel additive design to enhance fuel performance and reduce emissions.

Methodology:
The research will adopt an approach of make-measure-model to elucidate the chemistry of asphaltene molecules that governs stability and deposition behaviour in aromatic-aliphatic solvents. The synthesis of model asphaltene molecules will enable tuneable physicochemical properties, demonstrating the critical role of asphaltenes molecular weight, polyaromatic core structure, heteroatom content, metal content, and functional group chemistry on the aggregation kinetics and deposition properties. The research requires the development of novel synthesis routes to prepare a library of asphaltene model compounds. These compounds will be examined using a range of experimental techniques including: dynamic light scattering, small angle X-ray scattering, quartz crystal microbalance, stability analyzers, and atomic force microscopy. The research will be complemented by molecular modeling to identify appropriate modes of intervention to effectively stabilize the different model compounds.

The CDT in Molecules to Product has the potential to make a real impact as a consequence of the transformative nature of the underpinning 'design and supply' paradigm. Through the exploitation of the generated scientific knowledge, a new approach to the product development lifecycle will be developed. This know-how will impact significantly on productivity, consistency and performance within the speciality chemicals, home and personal care (HPC), fast moving consumer goods (FMCG), food and beverage, and pharma/biopharma sectors.
UK manufacturing is facing a major challenge from competitor countries such as China that are not constrained by fixed manufacturing assets, consequently they can make products more efficiently and at significantly lower operational costs. For example, the biggest competition for some well recognised 'high-end' brands is from 'own-brand' products (simple formulations that are significantly cheaper). For UK companies to compete in the global market, there is a real need to differentiate themselves from the low-cost competition, hence the need for uncopiable or IP protected, enhanced product performance, higher productivity and greater consistency. The CDT is well placed to contribute to addressing this shift in focus though its research activities, with the PGR students serving as ambassadors for this change. The CDT will thus contribute to the sustainability of UK manufacturing and economic prosperity.
The route to ensuring industry will benefit from the 'paradigm' is through the PGR students who will be highly employable as a result of their unique skills-set. This is a result of the CDT research and training programme addressing a major gap identified by industry during the co-creation of the CDT. Resulting absorptive capacity is thus significant. In addition to their core skills, the PGR students will learn new ones enabling them to work across disciplinary boundaries with a detailed understanding of the chemicals-continuum. Importantly, they will also be trained in innovation and enterprise enabling them to challenge the current status quo of 'development and manufacture' and become future leaders.
The outputs of the research projects will be collated into a structured database. This will significantly increase the impact and reach of the research, as well as ensuring the CDT outputs have a long-term transformative effect. Through this route, the industrial partners will benefit from the knowledge generated from across the totality of the product development lifecycle. The database will additionally provide the foundations from which 'benchmark processes' are tackled demonstrating the benefits of the new approach to transitioning from molecules to product.
The impact of the CDT training will be significantly wider than the CDT itself. By offering modules as Continuing Professional Development courses to industry, current employees in chemical-related sectors will have the opportunity to up-skill in new and emerging areas. The modules will also be made available to other CDTs, will serve as part of company graduate programmes and contribute to further learning opportunities for those seeking professional accreditation as Chartered Chemical Engineers.
The CDT, through public engagement activities, will serve as a platform to raise awareness of the scientific and technical challenges that underpin many of the items they rely on in daily life. For example, fast moving consumer goods including laundry products, toiletries, greener herbicides, over-the-counter drugs and processed foods. Activities will include public debates and local and national STEM events. All events will have two-way engagement to encourage the general public to think what the research could mean for them. Additionally these activities will provide the opportunity to dispel the myths around STEM in terms of career opportunities and to promote it as an activity to be embraced by all thereby contributing to the ED&I agenda.