Mission & Approach

🌍 Our Mission

We advance the understanding of geochemical processes by integrating controlled laboratory experiments with predictive computational modelling.

Our goal is to help partners across exploration, extraction and environmental management to make informed decisions, reduce risk and improve sustainability.

🔬 Our Approach

We connect atomic-scale mechanisms to lab and field-scale outcomes through an integrated, reproducible workflow.

🧪 Experiment ↔ Model Integration

Hydrothermal and high-temperature/high-pressure (HTHP) experiments with in‑situ sampling are designed and interpreted alongside modelling, ensuring data and theory inform each other from day one.

⚛️ Atomistic Mechanisms

Using DFT, AIMD, and MLMD, we quantify reaction energetics, surface complexes, and finite‑temperature behaviour at mineral–fluid interfaces to reveal how and why reactions proceed.

📈 Geochemical Prediction

We translate molecular insights into real-world operating windows through:

Reaction‑path modelling

Speciation and phase stability (e.g., Eh–pH, T–P diagrams)

🗺️ Reactive transport (RTM)

Pore‑ to lab‑scale transport models predict element mobility and reaction rates under realistic gradients, enabling scenario testing and sensitivity analysis.

🌈 Spectral validation

We compute IR/Raman/optical/XAS features from atomistic models and overlay them with lab/synchrotron measurements (e.g., mASTRO Hydrothermal XAS cell) for robust assignment and quality control.

🕋 High Performance Computer (supercomputer) & reproducibility

Workflows run on Pawsey Supercomputer Centre (Setonix), National Computational Infrastructure (Gadi) and CSIRO HPC, orchestrated by our Molecular Modelling Toolbox (MMT) with version control, provenance and shareable artefacts.