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PhD student to develop high-throughput thermodynamic methods combined with oxidation stability models of sustainable biofuels (numerical)

This offer is available in the following languages:
Français - Anglais

Date Limite Candidature : vendredi 23 avril 2021

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General information

Reference : UMR7274-BAPSIR-008
Workplace : NANCY
Date of publication : Friday, April 02, 2021
Scientific Responsible name : Dr Baptiste Sirjean
Type of Contract : PhD Student contract / Thesis offer
Contract Period : 36 months
Start date of the thesis : 1 September 2021
Proportion of work : Full time
Remuneration : 2 135,00 € gross monthly

Description of the thesis topic

Context: Several transport sectors, such as aviation or road freight, rely on combustion engines that are very difficult or impossible to replace with electric energy, and these sectors are major sources of greenhouse gas. For example, in a “business as usual” scenario, the worldwide aviation sector is expected to multiply its current CO2 emissions by a factor of 6, within only 30 years. Sustainable fuels produced from biomass (biofuels), which are operational in current engines, are a solution of choice to reduce the carbon footprints of these sectors. However, the poor resistance of biofuels to liquid phase oxidation, which is the main cause of aging, is a major problem that prevents, for instance, their direct use in aviation. Aging changes the composition of biofuels and leads to cocktail effects that change their physical properties, neutralize antioxidants and can ultimately create harmful combustion pollutants. To understand, simulate and control these cocktail effects it is necessary to take into account the complex chemical mechanism underlying these phenomena. The rigorous simulation of fuel oxidation requires the use of models that contain thousands of species and reactions. Automatic generation software are powerful chemo-informatics tools to develop and manipulate these models. The high-throughput calculation of accurate thermodynamic data for these models (and solvation energies in particular) is a real challenge as they need to be recalculated for each fuel blend. Within the European project “BioSCOPE”, the hired PhD candidate will contribute to the construction of an automatic generator of kinetic models for liquid-phase oxidation by developing original methods for the automatic calculation of thermodynamic data.

Objective: The PhD candidate will use advanced tools of thermodynamics to develop new methods for the automatic calculation of thermodynamic data for liquid phase oxidation models. The new methods will be based on equations of state (Cubic and / or SAFT types) and quantum chemistry based equilibrium thermodynamics tools (derived from the COSMO theory). Validations against experimental data of the literature will be performed to determine an optimal accuracy and an original approach will be develop to automate the method for the high-throughput calculation of thousands of data.

Keywords: thermodynamics, kinetics, modelling, equation of state, quantum chemistry method (COSMO)
The primary tasks of the PhD fellow are:
- Bibliographical work
- Drive the development and validation of thermodynamic models based on equations of state and quantum chemistry methods
- Develop methods and algorithms to automatize the calculation of liquid phase thermodynamic data
- Writing of scientific articles and thesis and disseminate research results at conferences and seminars.

Work Context

The Laboratory Reactions and Process Engineering (LRGP) is a Joint Research Unit of the CNRS and the University of Lorraine. It is located in Nancy, France's second biggest student city. It is mainly located in the city center, in the premises of the National School of Chemical Industries of Nancy (ENSIC). The research lab is a leading chemical and process engineering laboratory in France and in the world (18 CNRS researchers, 82 research professors and lecturers, 43 technical and administrative employees as well as 180 non-permanent staff: contract researchers, PhD students, post-doctoral fellows and master students). The Radical Kinetics Group and the “Thermodynamic & Energy” Group are part of the laboratory and have an internationally recognized expertise in combustion kinetics and chemical-engineering thermodynamics, both on the experimental and modelling sides. Existing experimental devices to study these phenomena include shock tube, laminar flames and jet-stirred reactor experiments. Numerical tools include Gaussian16, Chemkin Pro, COSMO-RS and other similar codes. The PhD program takes place within the ERC Consolidator project “BioSCOPE” led by Dr Baptiste Sirjean. The hired candidate will have the opportunity to join a multidisciplinary group composed of 7 PhD students and 4 permanent academic researchers working in the field of energy and environment. Research projects funded by ERC, ANR and industrials cover subjects such as thermochemical conversion of biomass, safety for the incineration of pesticides or solid plastic waste, battery fire safety, pollutants formed in motor engines and hypersonic propulsion. Our group offers an immersion in renewable biofuels production, aging and combustion and in pollutants mitigation and fire safety technologies.
We offer: a multi-disciplinary formation and training using state-of-the-art research equipment, participations in national or international schools, conferences and workshops. The PhD student will also follow high-level formations in the SIMPEE Doctoral School of Université de Lorraine.

Constraints and risks

Short trips abroad.

Additional Information

We are looking for an extremely motivated student who will be fully involved in a challenging multidisciplinary project involving thermodynamics, quantum chemistry, computer programming, chemical engineering and oxidation/combustion chemistry. Desired profile: i) Master or Engineer degree in chemical engineering, chemistry, physics or related fields; ii); Good thermodynamic skills iii) Good English skills to work in an international environment.

Required documents include a letter of motivation, a CV and academic transcripts of records in English or French.

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