QuantumLignin focusses on the quantum mechanical modeling and characterization of lignin building blocks. This includes the effect of the chemical environment as well as reaction barrier information (not only activation energies but also rate coefficients). This way the currently lacking systematic fundamental footing in quantum mechanical and quantum chemical theory is provided. In addition to fundamental understanding, the systematic nature of the study will result in the creation of a high quality reference database which can be used for AI-based models. Which in turn can accelerate future research, but require qualitative and relevant training data (i.e. atomistic lignin-structure-property relations, not statistical averages as from experiments), which is currently missing.The current project will provide insight relevant for experiments by allowing bottom-up reconstruction of statistical estimates of experimentally observed quantities (which are top-down averages of polydisperse samples), through the combination and averaging of quantum chemical results for different chain-configurations and lengths. This opens up the way to rationalize the empirical understanding of lignin.
PhD Vacancy, application until August 21st 2024: [EN][NL]
Acknowledgement financial/compute support
