Johannes Lill
PhD student
Co-operative doctorate with TU Darmstadt
MOTIVATION
Raman spectroscopy can be used to analyse reaction dynamics and species concentrations under different environmental conditions without contact. Areas of application include the utilisation of renewable fuels such as hydrogen and ammonia as well as the sustainable production of chemical raw materials. This requires precise knowledge of the Raman spectra of the analysed species. In particular, the temperature and pressure dependence can be simulated using quantum mechanical simulation of the Raman effect.
METHOD
Quantum mechanical simulations are primarily used to determine the Raman spectra of relevant substances. These allow the calculation of all Raman transitions and thus a complete simulation of the Raman signal. In addition, high-resolution experimental data is collected in order to validate and optimise the simulations. A multipass cw-Raman spectrometer is used for this purpose, which enables low-noise detection of the otherwise weak Raman signal in a zero-dimensional sample volume.
