Kinetic study of ethoxylation reaction via online calorimetry

Bulk chemical production requires elegant and highly efficient reaction routes. In many cases these are different from typical lab-experiments and involve handling highly energetic and consequently very reactive substances. In handling such reagents it is important to rigorously assess the safety aspects of a prospective production process. In this respect it is paramount to understand the reaction kinetics for hazardous (in particular explosion-sensitive) reactions in details. Only with this knowledge, we can design a process concept that will allow for safely operating large scale chemical plants.
Along these lines, we plan to apply online calorimetry to determine reaction kinetics at the example of an ethoxylation reaction. This project have the following objectives:
- Use of continuously operated micro-calorimeters based on microreactor for the determination of thermokinetic data of catalyzed ethoxylation.
- Measurement of heat of reaction with a high degree of temporal and spatial resolution
- Quantitative characterization of heat production kinetics in order to avoid hazardous thermal runaways

This project will require skills in physical chemistry and chemical engineering. It will build on very recent online calorimeters developed at Imperial (Ph.D. thesis will fininsh in fall 2020) and at ICT Pfinzberg, Germany. Both pieces of equipment are available at Imperial College and at BASF respectively and will be tested and applied in the course of the work. This project will be supported by the body of know-how in organic flow chemistry within the CDT at Imperial and by expert safety engineers at BASF, a very large chemical company that has excellent skills in operating world-scale processes involving extremely hazardous chemicals safely.

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.