Heat Integration through Alkoxylation in Flow (funded by BASF)

Need
Currently about 800 kt/a of various alkoxylates are produced by BASF. With one exception, all of the processes are operated in batch/semi-batch. Consequently, heat-integration for these processes is not realized and the reaction enthalpy is lost. The potential to reduce BASF's carbon footprint by operating the alkoxylation processes continuously as a prerequisite for implementing heat integration is great.
Challenges
A first challenge is to run alkoxylation processes at sufficiently high temperatures to generate valuable heat, e. g. at 200 - 220 C to generate steam. In conventional semi-batch processing product quality is compromised by the formation of allylic alcohols as side products at such temperatures. It would be necessary to find conditions (processing windows) that yield the desired on-spec material at sufficiently high reactor temperatures.
A second challenge is to develop concepts for continuous production that produce minimal amounts of off-spec material, when many different specialties need to be produced throughout the year. Off-spec material results from large hold-up volumes in continuous production lines, when shifting from one campaign to the other. It compromises profitability.
Idea/approach
We propose to tackle the issue of heat-loss in batch-alkoxylation by developing small-scale (and ideally flexible) continuous production processes for straightforward heat-integration. To this end, we will explore alkoxylation reactions at elevated temperature of up to 220 C in a flow chemistry reactor that facilitates operating at elevated concentration and provides rapid heating and cooling of the reaction media. In this way we aim at reducing the adverse effects of allylic alcohol formation on product quality. The constant high temperature of the reactor will provide pressurized steam to be used in a heat-"Verbund" or for the generation of electricity.
The work will be complemented by a design study for a flexible, continuously operated production plant with small hold-up volume to allow for the production of different specialty campaigns with minimal off-spec material. Additionally, by technoeconomic benchmarking, it will explore concepts of bespoke small-scale flow chemistry plants to be operated throughout the year.
The applicability of the above concept shall be demonstrated with 2 to 3 industrially relevant systems from BASF's product portfolio. To this end, an industrial placement in a BASF R&D lab will be offered to the student.
Setup
The research will be carried out by a Ph.D. student working with Prof. Klaus Hellgardt (Imperial College London).

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.