Process Systems Decision Tool for Flow Chemistry Applications

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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.