Composition and kinetic modeling of lignin conversion in catalytic hydropyrolysis

Composition and kinetic modeling of lignin conversion in catalytic hydropyrolysis

The shift towards renewable energy sources is at the heart of the environmental transition. Second-generation lignocellulosic biomass stands out as a key feedstock for producing sustainable energy, fuels, and chemical intermediates. However, efficiently converting lignins — complex biopolymers within biomass — into high-value-added products remains a major scientific and industrial challenge. The chemical complexity of these molecules, their structural diversity, and the difficulty of characterizing them have hindered industrial implementation of this process.
This PhD thesis aims to overcome these obstacles by developing advanced models to better understand the structure, composition, and reactivity of lignins. Building on existing experimental data, this research will use molecular reconstruction to represent lignins as a mixture of molecules that accurately reflects their analytical data.
A critical part of this work will involve simulating catalytic hydropyrolysis, a promising depolymerization process for lignins. To model this, a dynamic reaction network will be created using a stochastic simulation algorithm. Rather than predefining every reaction, the algorithm will rely on a limited set of reaction classes and rules. This approach will not only reveal the dominant transformation pathways but also preserve molecular-level detail throughout the simulation. Such insights are essential for understanding the formation of pyrolysis oils and optimizing conversion processes.
Ultimately, this research will provide the computational tools and scientific knowledge needed to select optimal operating conditions for different lignin feedstocks, paving the way for more efficient and sustainable valorization pathways.

Keywords: lignocellulosic biomass, catalytic hydropyrolysis, modelling

• Academic supervisor    Prof. Pascal FONGARLAND, CP2M, ORCID : 0000-0002-8240-4505
• Doctoral School    ED206 – Chimie, procédés, environnement, Université de Lyon
• IFPEN supervisor    Dr Jan VERSTRAETE, jan.verstraete@ifpen.fr, ORCID : 0000-0003-4536-5639
• PhD location    IFPEN, Lyon, France
• Duration and start date    3 years, starting in the fourth quarter 2025 (Novembre 3)
• Employer    IFPEN
• Funding    PEPR B-BEST – Project « Première Ligne »
• Academic requirements    University Master degree in Chemical Engineering
• Language requirements    English level B2 (CEFR)
• Other requirements    Strong interest in modeling, good knowledge of one or more programming languages (C, C++, Python, Matlab), open to multiple fields.

To apply, please send your cover letter and CV to the IFPEN supervisor indicated here below.