Modélisation compositionnelle et cinétique des bio-huiles de pyrolyse rapide issues de la biomasse lignocellulosique

Fast pyrolysis is one of the thermochemical conversion routes that enable the transformation of solid lignocellulosic biomass into liquid bio-oils. These complex mixtures are different from oil fractions and cannot be directly integrated into existing petroleum upgrading facilities. Indeed, because of their high levels of oxygen compounds, bio-oils require a dedicated pre-refining step, such as hydrotreating, to remove these components.The aim of the present work is to understand the structure, composition and reactivity of bio-oil compounds through modeling of experimental data. To understand the structure and composition, molecular reconstruction techniques, based on analytical data, were applied generating a synthetic mixture, whose properties are consistent with the mixture properties. To understand the reactivity, the hydrotreating of two model molecules was studied: Guaiacol and Furfural. A deterministic and stochastic model were created for each compounds. The deterministic approach intended to retrieve a range of kinetic parameters, later on refined by the stochastic simulation approach into a new model. This approach generates an reaction network by defining and using a limited number of reaction classes and reaction rules. To consolidate the work, the synthetic mixture was used in the stochastic simulation of the hydrotreating of bio-oils, supported by the kinetics of the model compounds.In sum, the present work was able to recreate the light fraction of bio-oil and simulate the hydrotreating of bio-oils, via the kinetic parameters of model compounds, which can reasonably predict the effluents of the hydrotreating of these, but are unsuitable for bio-oil.Fast pyrolysis is one of the thermochemical conversion routes that enable the transformation of solid lignocellulosic biomass into liquid bio-oils. These complex mixtures are different from oil fractions and cannot be directly integrated into existing petroleum upgrading facilities. Indeed, because of their high levels of oxygen compounds, bio-oils require a dedicated pre-refining step, such as hydrotreating, to remove these components.The aim of the present work is to understand the structure, composition and reactivity of bio-oil compounds through modeling of experimental data. To understand the structure and composition, molecular reconstruction techniques, based on analytical data, were applied generating a synthetic mixture, whose properties are consistent with the mixture properties. To understand the reactivity, the hydrotreating of two model molecules was studied: Guaiacol and Furfural. A deterministic and stochastic model were created for each compounds. The deterministic approach intended to retrieve a range of kinetic parameters, later on refined by the stochastic simulation approach into a new model. This approach generates an reaction network by defining and using a limited number of reaction classes and reaction rules. To consolidate the work, the synthetic mixture was used in the stochastic simulation of the hydrotreating of bio-oils, supported by the kinetics of the model compounds.In sum, the present work was able to recreate the light fraction of bio-oil and simulate the hydrotreating of bio-oils, via the kinetic parameters of model compounds, which can reasonably predict the effluents of the hydrotreating of these, but are unsuitable for bio-oil