Ab initio molecular dynamics

We use ab initio molecular dynamics (AIMD) to uncover reaction mechanisms at mineral–water interfaces and in solution, incorporating explicit H₂O or alternative solvents under varying temperature and pressure conditions. This approach provides dynamic, kinetic insights beyond the reach of conventional static quantum mechanical calculations.

Typical questions

• How do metal–ligand reactions behave in aqueous fluids under varying temperature, pressure, and chemical environments (pH, Eh, salinity)?
• What are the predominant reactions during mineral dissolution and precipitation steps?
• How do ion pairing and solvent structure evolve with changes in temperature, pressure, and salinity?

Approach

• AIMD Simulations: Perform ab initio molecular dynamics in solvent with trajectories of ~10–100 ps to capture geometry and chemical speciation.
• Enhanced Sampling: Map free-energy surfaces of key chemical reactions for deeper mechanistic insights.
• Thermodynamic Calculations: Predict properties for reactions where experimental data are unavailable.
• Periodic Interface Models: Build realistic mineral–water interface models to study interfacial processes.

Deliverables

• Detailed speciation and molecular geometry across a range of temperature, pressure, and chemical compositions.
• Free-energy surfaces and kinetic descriptors for key reactions.
• Thermodynamic properties for systems and reactions of interest.
• High-quality visualisations for demonstration, reports and publications.

Example applications

• Gold speciation in potassium rich fluids and impact in K-alteration
• Tungsten speciation in hydrothermal fluids
• Cu speciation and thermodynamics in Cl and HS-rich geofluids
• revisit Zn in HS and Cl-rich fluids
• REE complexation and reaction dynamics

Tools

CP2K (GPW), CPMD, VASP (BOMD), post‑processing scripts.

Related

#mineral-spectra · #thermo-rtm