The Laboratory 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 ENSIC Engineer School. LRGP 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 of LRGP has a recognized expertise in oxidation kinetics, both on the experimental and modelling sides. Existing experimental devices to study these phenomena include shock tube, laminar flames and jet-stirred reactor experiments. The PhD program takes place within the ERC Consolidator project “BioSCOPE”. The hired candidate will have the opportunity to join a multidisciplinary group composed of 7 PhD students, 3 postdocs and 3 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 toxics such as pesticides, fuel and lubricant ageing, pyrolytic carbon processes, 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.

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 4, 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 kinetic models that contain thousands of species and reactions. Automatic generation software are powerful chemo-informatics tools to develop and manipulate these models. Within the European project “BioSCOPE”, the hired PhD candidate will contribute to the development of an automatic generator of kinetic models for gas and liquid-phase oxidation.

Objectives: The candidate will develop and validate our existing mechanism generator for biofuel oxidation in the gas and liquid phases. In this work, the automatic calculation of thermodynamic and kinetic data for the gas and liquid phases will be carried out using computational chemistry methods adapted to high-throughput calculations. The automatic calculation of gas-phase rate constants will be based on tabulated transition state models for each reaction class of the kinetic mechanism. The PhD candidate will participate in the development of new algorithms and databases to automatically calculate these thermokinetic data. He or she will also validate the kinetic models generated with the new code against the project's experimental data, and thus interact with the experimentalists.

Activities:
The primary tasks of the PhD student are:
- Bibliographical work
- Drive the development and validation of automatic generator of kinetic models
- Develop methods, using computational chemistry, to calculate and tabulate gas-phase rate constants (Ab initio /DFT with Gaussian, Molpro, Turbomole)
- Develop algorithms and database to automatize the calculation of liquid phase rate constants, based on corrections of gas-phase rate constants (COSMO-RS, Equations of State)
- Writing of scientific articles and thesis and disseminate research results at conferences and seminars.

Skills:
We are looking for an extremely motivated student who will be fully involved in a challenging multidisciplinary project involving quantum chemistry, computer programming, chemical engineering and oxidation/combustion chemistry. Desired profile: i) Master or Engineer degree in organic chemistry, chemical engineering, chemistry, physics or related fields; ii) Good English skills to work in an international environment; iii) good programming skills. Experience with Gaussian or other molecular modeling software would be welcome.