| Summary: |
Biomass-derived fuels have the potential to reduce dependence on fossil-derived liquid fuels being expected that, in 2050, 27% of the global transport fuel can be sustainably supplied from biomass and waste resources. For this reason, the production of advanced biofuels through bio-oil upgrading is a topic that has been receiving much attention from both industry and academia in recent years.
Despite its considerable economic impact, producing biofuels via biomass pyrolysis remains a major challenge. The bio-oil obtained is not immediately usable due to its viscosity, being also chemically unstable due to the presence of oxygenated compounds.
An upgrading of bio-oil is essential, and several processes are involved, such as deoxygenation and hydrocracking, i.e., reaction of hydrogen with organic compounds to break long-chain molecules into lower molecular weight compounds. Several model compounds can be used to understand the reactivities of different components. Thus, to overcome the industrial challenges into the reaction mechanisms leading to advanced biofuels, a significant input of accurate thermodynamic data is required. These data allow evaluating the reactivity of the species and studying different sustainable pathways toward biofuels synthesis.
In this context, this project intends to carry out a systematic experimental and computational study on key platform bio-based molecules. Our main goal is to evaluate the thermal and chemical stability of these compounds through the determination of the following thermodynamic properties: vapor pressures at different temperatures, enthalpy of possible transitions occurring at different temperatures in condensed phase, enthalpies and entropies of sublimation, as well as enthalpies of formation and Gibbs energies of formation, in crystalline phase and in gaseous phase.
The compounds to be studied are derivatives of lactone and pyrone, generally considered good platform molecules in the production of high-va  |
Summary
Biomass-derived fuels have the potential to reduce dependence on fossil-derived liquid fuels being expected that, in 2050, 27% of the global transport fuel can be sustainably supplied from biomass and waste resources. For this reason, the production of advanced biofuels through bio-oil upgrading is a topic that has been receiving much attention from both industry and academia in recent years.
Despite its considerable economic impact, producing biofuels via biomass pyrolysis remains a major challenge. The bio-oil obtained is not immediately usable due to its viscosity, being also chemically unstable due to the presence of oxygenated compounds.
An upgrading of bio-oil is essential, and several processes are involved, such as deoxygenation and hydrocracking, i.e., reaction of hydrogen with organic compounds to break long-chain molecules into lower molecular weight compounds. Several model compounds can be used to understand the reactivities of different components. Thus, to overcome the industrial challenges into the reaction mechanisms leading to advanced biofuels, a significant input of accurate thermodynamic data is required. These data allow evaluating the reactivity of the species and studying different sustainable pathways toward biofuels synthesis.
In this context, this project intends to carry out a systematic experimental and computational study on key platform bio-based molecules. Our main goal is to evaluate the thermal and chemical stability of these compounds through the determination of the following thermodynamic properties: vapor pressures at different temperatures, enthalpy of possible transitions occurring at different temperatures in condensed phase, enthalpies and entropies of sublimation, as well as enthalpies of formation and Gibbs energies of formation, in crystalline phase and in gaseous phase.
The compounds to be studied are derivatives of lactone and pyrone, generally considered good platform molecules in the production of high-value chemicals and biofuels. It is worthy to note that the thermodynamic data for this type of compounds are scarce or even non-existent. In addition, we intend to use accurate thermochemical data from high-level quantum mechanical methods for the study of various conversion reactions of these molecules, such as hydrogenation and hydrodeoxygenation, among other.
It is expected, at the end of this research project, to be able to rationalize possible relationships between crystalline structure, thermodynamic properties and electronic characteristics of substituents on lactones and pyrones, and therefore contributing to the estimation of the homologous properties for other related compounds. |