Acquisition and processing of physicochemical data of biomass compounds using HP-HT microfluidics

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In a context of sustainable development, the production of fuels from biomass seems a promising way, but the charges resulting from this process remain a major challenge due to their complex composition and the presence of many oxygenated products. Data on physicochemical properties for these new compounds exist but remain rather rare or fragmented. Measurements of these properties are conventionally carried out in "pressure-volume-temperature" cells that require large volumes of products which result in long and expensive experimental campaigns. Microfluidics allows, by the reduction of scale it offers, a considerable advantage in terms of cost and delay, and thus a greater experimental efficiency. This method is therefore naturally adapted to the "high-speed" production of experimental data. One of the limiting factors is no longer the generation of experimental data but the analysis of the obtained data. The tools based on artificial intelligence (field of chemoinformatics) could therefore allow to treat the large number of results. In this thesis we propose to combine the acquisition of physico-chemical data using microfluidic in high-pressure-high temperature conditions (HP-HT) with tools of chemoinformatics. The thesis will be divided into 3 main parts:
- Acquisition of experimental data of complex systems on HP-HT microfluidic set-up using Raman microscopy.
- Pre and post-processing of experimental data by chemoinformatics techniques through the development of predictive models based on machine learning.
- Experimental developments for the realization of microfluidic chips adapted to the acquisition of new properties such as the measurement of diffusion coefficients or thermal diffusion coefficients under HP-HT conditions.

Keywords: microfluidics, thermodynamics, modeling, Raman, biomass, diffusion coefficient, thermal conductivity

  • Academic supervisor    Researcher PhD, MARRE Samuel, Institut de Chimie de la Matière Condensée de Bordeaux, ORCID : 0000-0001-8889-187X
  • Doctoral School    Ecole Doctorale des Sciences Chimiques (ED 40)
  • IFPEN supervisor    PhD, MARLIERE Claire, Research Engineer, Applied Physical Chemistry and Mechanics Division,  claire.marliere@ifpen.fr
  • PhD location   IFP Energies nouvelles, Rueil-Malmaison, France et Institut de Chimie de la Matière Condensée de Bordeaux, Bordeaux, France
  • Duration and start date    3 years, starting 1rst of November 2020
  • Employer    IFP Energies nouvelles, Rueil-Malmaison, France
  • Academic requirements    University Master degree in physical or chemical science
  • Language requirements    Fluency in French and English
  • Other requirements    Knowledge in microfluidics and chemoinformatics would be appreciated
Contact 1
Encadrant IFPEN 
MARLIERE Claire
Ingénieur de recherche, Département Physico-Chimie des matériaux et fluides complexes
Contact 2
Encadrant IFPEN
CRETON Benoit
Ingénieur de recherche, Thermodynamique et Modélisation moléculaire
Texte libre

IFP Energies nouvelles is a French public-sector research, innovation and training center. Its mission is to develop efficient, economical, clean and sustainable technologies in the fields of energy, transport and the environment. For more information, see https://www.ifpen.com. 
IFPEN offers a stimulating research environment, with access to first in class laboratory infrastructures and computing facilities. IFPEN offers competitive salary and benefits packages. All PhD students have access to dedicated seminars and training sessions.