PhD on Experimental and Theoretical Study of Biofuel Oxidation through Photoelectron Spectroscopy Combined with Synchrotron Radiation and Quantum Chemistry Calculations

Offer Description

Context Lignocellulosic biomass is recognized as a sustainable and renewable energy source. However, the impact of biofuels on pollutant emissions remains unclear, whether they're used as additives or direct substitutes for conventional hydrocarbons. Biofuels are molecularly diverse, containing alcohols, ethers, and carboxylic esters, making them more complex than conventional hydrocarbons. This complexity significantly affects their reactivity and combustion properties. Therefore, understanding the chemical reactions at the molecular level during the oxidation of alternative fuel compounds is crucial for optimizing pollutant emissions in industrial combustion processes involving wood or biofuels.

Thesis Objectives The initial phase of this thesis project involves conducting laboratory experiments that replicate oxidation reactions in a well-stirred reactor operating at atmospheric pressure and temperatures up to 1000 K. This reactor will be linked to several analytical instruments to identify and quantify a broad range of reaction products. The thesis will primarily focus on an innovative analytical method: photoelectron spectroscopy with synchrotron radiation, which provides detailed information on the molecular structure of intermediate species through their vibrational signatures. These experiments will be complemented by quantum chemistry calculations to simulate the vibronic envelope of these intermediates, aiding their identification. The subsequent phase will involve determining the primary chemical transformation pathways of the oxidized compounds to develop kinetic models. These models will be validated by comparing their predictions with quantitative data obtained from laboratory experiments.

Requirements

Research Field Chemistry » Physical chemistry

Education Level Master Degree or equivalent

Skills/Qualifications

Candidate Profile We are looking for a candidate with an engineering degree or a master's degree in at least one of the following fields: molecular dynamics/chemical kinetics/combustion chemistry. Experience in mass spectrometry, gas chromatography, or spectroscopy will be beneficial. Programming skills and familiarity with quantum chemistry software will also be considered. While proficiency in French is not mandatory, good command of English, both spoken and written, is essential.

Languages ENGLISH

Level Excellent

Additional Information

Work Location(s)

Number of offers available 1

Company/Institute LRGP laboratory

Country France

City Nancy

Postal Code 54000

Where to apply

Website https://adum.fr/adm/PropositionThese/tabPropositionT.pl

Contact

State/Province Nancy

City Nancy

Website http://www.univ-lorraine.fr

Street 1 rue Grandville

Postal Code 54000

E-Mail jeremy.bourgalais@univ-lorraine.fr