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Mechanistic modelling of organic peroxide thermal degradation in microreactors

  • Full or part time
  • Application Deadline
    Wednesday, January 29, 2020
  • Competition Funded PhD Project (Students Worldwide)
    Competition Funded PhD Project (Students Worldwide)

Project Description

Thermal degradation of organic peroxides is of great interest for many industrial applications that lie at the heart of fine chemical industry. Most of organic peroxides are characterized by a strong tendency to undergo violent and exothermic decompositions that often result in runaway phenomena and thermal explosions. Therefore, a detailed characterization of their kinetic behaviour is of great importance for the safety of their industrial applications. The first goal of this project is to develop a first-principle mechanistic model of organic peroxide thermal degradation. The model will consist of a detailed reaction network, involving the elementary steps occurring in the process and obeying the law of microscopic reversibility. A reaction family approach combined with an automatic reaction generator will be used to supply the complex reaction network. Structure/reactivity relationships, one for each reaction family, will be used to specify the rate coefficients based on quantum chemical calculations, transition state theory and thermodynamics.

The developed models will be experimentally validated for a wide range of peroxides and operating conditions by using microfluidic platforms. Microreactors have been recently proven to be exceptionally versatile devices for a wide range of highly exothermic processes. The high surface-to-volume ratio of these devices and the consequent improved mass and heat transfer decreases the amount of needed reagents and make these devices suitable for application on hazardous processes with high industrial relevance, such as thermal degradation.

The computational framework and its experimental validation will represent a comprehensive tool to fully characterize the nature of organic peroxide thermal degradation.

This is a multidisciplinary project involving chemical reaction engineering, first principle analysis and microfluidics. The successful candidate will benefit from a top-level research environment, as well as acquire skills at the interface between computational and experimental reaction engineering, that are in high demand in both industry and academia.

This is a multidisciplinary project and the successful candidate will benefit from a top-level research environment, as well as acquire skills at the interface between catalysis and reaction engineering, that are in high demand in both industry and academia. We are looking for highly motivated, committed, and creative individuals, able to work in a team and with excellent communication skills.

The successful candidate will acquire computational and experimental skills that are of great interest for process, fine chemicals and pharmaceutical industry and academia. The area of microfluidics, in particular, has been growing during the past twenty years to become a key technology in the field of chemical synthesis, medical sciences and biology. The chemical industry is currently undergoing a fundamental change in prospect of process intensification and increased productivity to react to market pressure. To enhance productivity, and thus economic impact, it is important that the transformations are carried out in the best possible way that is intrinsically safe and has a smaller environmental footprint.

The ideal candidate will have a 1st class degree or equivalent in chemical engineering, process engineering, chemistry, industrial chemistry, material sciences or related disciplines, experience in cross-disciplinary work, excellent laboratory and computational skills and a hands-on approach to problem-solving.

The candidate should have International English Language Testing Service (IELTS) average of 6.5 or above with at least 6.0 in each component if English is not his first language.

Funding Notes

The necessary infrastructure (office space, experimental and computational resources, etc.) will be available for the duration of the proposed fellowship. The costs of the research will be covered by funds available to Dr. Sergio Vernuccio at the University of Sheffield. Please contact for further information.

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