Mineral spectra

We use quantum mechanical and ab initio molecular dynamics (QM/AIMD) models to predict infrared (IR), Raman, and X-ray absorption (XAS) spectra of minerals. These simulations create a vital link between theory and experiment, enabling interpretation of laboratory, synchrotron, and remote-sensing data. By connecting atomic-scale dynamics to observable spectral signatures, we provide insights that enhance both experimental analysis and predictive modelling.

Typical questions

• Which vibrational bands diagnose specific surface complexes or fluids?

• How do crystal chemistry and site occupancy control spectral fingerprints?
• Can we differentiate oxidation states or coordination in trace‑element sites?
• How do temperature/pressure shift spectral features?
• Can simulated spectra help interpret signals from planetary missions?

Approach

• Harmonic/anharmonic vibrational analysis
• Time‑correlation functions from AIMD for finite‑T spectra
• XAS/XANES simulated with DFT-derived electronic structure& multiple scattering approaches 

Deliverables

• Simulated spectra of minerals
• Assign vibrational bands in complex minerals (e.g., monazite)
• Overlays with experimental data (lab or facilities results)
• Digital reference spectra to support both geoscience research and exploration technologies. 

Example applications

• Exploration tools: Digital libraries of computed Raman/IR spectra support portable spectrometer surveys in the field. 

• Ore processing: Spectral fingerprints guide selective recovery of REE-bearing minerals. 

• Geochemical tracers: Vibrational features provide markers of fluid–mineral interaction pathways in hydrothermal systems. 

Tools

VASP/CP2K + analysis scripts; VESTA/VMD for visualisation.

Related

#DFT #XAS #AIMD