Process Systems Decision Tool for Flow Chemistry Applications

Underlying Scientific Challenge/Scientific Approach: Multi criteria, (transparent) decision making (MCDM) tree ensembles are a challenge to model and set up in a way that subjective decisions are by-and-large eliminated. Particularly, the development of a quantitative tool to take into account multiple discrete criteria, such as Safety, Economics, Time to Registration Sample, Environmental Impact, Toxicology, process safety; economical factors including investment, raw-material, and operational cost; impact on development effort; yield and selectivity; Sustainability is hampered by the apparent dimensional incompatibility of these criteria.
Approach: Based on a Pareto efficiency approach we will seek to identify a set of optimal synthesis/process design solutions (Pareto front) that allows for efficient, comprehensive, and unbiased trade-off analysis.
This will be important for the analysis of whether to use batch processing or Flow Chemistry in agrochemicals synthesis R&D up to registration scale.
Optimal design solutions and decisions can be found based on various criteria that may or may not be quantitative and objective. For example, different stakeholders will subjectively weigh (value) criteria differently and thus contribute to a set of Pareto fronts.
Various decision tools and algorithms in the family of MCDM and MADM (multi-attribute decision making) will be implemented and compared to develop a user friendly and transparent decision making tool. This tool will aid in making objective AND trusted decisions as the outcome can be tracked back through the various decision nodes.
Initially a semi-quantitative approach will be taken but efforts will be made to identify figures of merit (e.g. reducing most criteria to cost factors) to move towards complete quantification of decisions.
It is recognized that process scale will have a significant effect on the performance of such a tool and it is envisaged that two methodologies will need to be developed: one at lab scale and one at production scale.
Time permitting the methodology will be expanded to synthesis route selection.
Deliverables: A PhD thesis in which the student start by developing an onthology (hierarchical, decision-tree type approach taking into account the various distinct optimization criteria) based on BASF's agro-needs. A Pareto front based methodology (MCDM) to make and represent transparent decision making process for effective (agro) chemical synthesis and production.

Academic impact:
Recent advances in data science and digital technology have a disruptive effect on the way synthetic chemistry is practiced. Competence in computing and data analysis has become increasingly important in preparing chemistry students for careers in industry and academic research.

The CDT cohort will receive interdisciplinary training in an excellent research environment, supported by state-of-the-art bespoke facilities, in areas that are currently under-represented in UK Chemistry graduate programmes. The CDT assembles a team of 74 Academics across several disciplines (Chemistry, Chemical Engineering, Bioengineering, Maths and Computing, and pharmaceutical manufacturing sciences), further supported by 16 industrial stakeholders, to deliver the interdisciplinary training necessary to transform synthetic chemistry into a data-centric science, including: the latest developments in lab automation, the use of new reaction platforms, greater incorporation of in-situ analytics to build an understanding of the fundamental reaction pathways, as well as scaling-up for manufacturing.

All of the research data generated by the CDT will be captured (by the use of a common Electronic Lab Notebook) and made openly accessible after an embargo period. Over time, this will provide a valuable resource for the future development of synthetic chemistry.

Industrial and Economic Impact:
Synthetic chemistry is a critical scientific discipline that underpins the UK's manufacturing industry. The Chemicals and Pharmaceutical industries are projected to generate a demand for up to 77,000 graduate recruits between 2015-2025. As the manufacturing industry becomes more digitised (Industry 4.0), training needs to evolve to deliver a new generation of highly-skilled workers to protect the manufacturing sector in the UK. By expanding the traditional skill sets of a synthetic chemist, we will produce highly-qualified personnel who are more resilient to future challenges. This CDT will produce synthetic chemists with skills in automation and data-management skills that are highly prized by employers, which will maintain the UK's world-leading expertise and competitiveness and encourage inward investment.

This CDT will improve the job-readiness of our graduate students, by embedding industrial partners in our training programme, including the delivery of training material, lecture courses, case studies, and offers of industrial placements. Students will be able to exercise their broadened fundamental knowledge to a wide range of applied and industrial problems and enhance their job prospects.

Societal:
The World's population was estimated to be 7.4 billion in August 2016; the UN estimated that it will further increase to 11.2 billion in the year 2100. This population growth will inevitably place pressure on the world's finite natural resources. Novel molecules with improved effectiveness and safety will supersede current pharmaceuticals, agrochemicals, and fine chemicals used in the fabrication of new materials.

Recent news highlights the need for certain materials (such as plastics) to be manufactured and recycled in a sustainable manner, and yet their commercial viability of next-generation manufacturing processes will depend on their cost-effectiveness and the speed which they can be developed. The CDT graduates will act as ambassadors of the chemical science, engaging directly with the Learned Societies, local council, general public (including educational activities), as well as politicians and policymakers, to champion the importance of the chemical science in solving global challenges.