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PhD position in multi-scale modeling of bio-oils ... (No replies)

Andre_Nicolle
8 years ago
Andre_Nicolle 8 years ago

The production of bio-oils through thermochemical biomass conversion is a promising process for biorefining. While gas-phase kinetics of bio-oil conversion has been improving, its liquid phase reactivity is currently poorly understood. Bio-oil combustion and gasification to syngas involve a competition between evaporation and thermal cracking. Further, phase stability of bio-oils is strongly dependent on their composition. Thus, a coupled modeling of multi-component liquid-phase thermodynamics and bio-oil decomposition chemical kinetics is necessary.

A chemical kinetic mechanism for bio-oil decomposition and polymerization will be generated at the semi-empirical level using RMG mechanism generator. The most sensitive kinetic parameters will be refined using transition state theory based on free-energy surfaces generated by ab initio electronic structure calculations. To accurately predict phase equilibria and activity coefficients, the COSMO-SAC model will be used. Both thermodynamic and kinetic models will be coupled in a CFD code to describe the interplay between decomposition and evaporation of bio-oils.

The desired profile has a Master in physical chemistry with excellent skills in mathematics and computer programming and is interested by research, curious and autonomous.

ENSTA ParisTech belongs to the foremost graduate schools of engineering in France. Its Chemical Engineering group has a specific expertise in the thermodynamical modeling of complex solutions, combustion kinetics as well as thermophysics.

Contact : [email protected]

 




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Ab initio (from electronic structure) calculation of complex processes in materials