Exploring reactivity in aqueous solutions and at mineral-water interfaces using rare event theory and atomistic simulations.
Overview
My geochemical systems research focuses on understanding the fundamental molecular processes that govern mineral formation, dissolution, and transformation. By applying advanced computational methods to these complex systems, I reveal reaction mechanisms and pathways that are difficult to observe experimentally but critical for environmental and geological processes.
Simulated molecular structure of a calcite-water interface showing ion adsorption and the electric double layer.
Key Research Directions
Mineral Nucleation and Growth
I investigate the early stages of mineral formation from aqueous solutions, with particular focus on:
- Pre-nucleation clustering and the role of ion pairing in solution
- Nucleation barriers and critical nucleus formation
- Growth mechanisms and the influence of solution chemistry on crystal morphology
This research provides insights into natural mineralization processes and guides the development of materials with controlled structures and properties.
Mineral-Water Interface Reactivity
The interface between minerals and water is a dynamic zone where critical environmental processes occur. My research examines:
- Structure and dynamics of the electric double layer
- Adsorption mechanisms of ions and organic molecules on mineral surfaces
- Surface-catalyzed reactions and their roles in geochemical cycles
Understanding these interfacial processes is essential for addressing environmental challenges like contaminant transport, CO2 sequestration, and water quality management.
Defect-Mediated Reactivity
Defects in mineral structures can dramatically alter their reactivity. My work in this area includes:
- Characterizing how lattice defects influence dissolution and growth kinetics
- Tracing the evolution of strain fields during crystallization
- Mapping reaction pathways that preferentially occur at defect sites
This research connects atomic-scale processes to macroscopic observations, bridging the gap between theoretical predictions and experimental measurements.
Methodology
My geochemical research employs specialized computational techniques:
- Rare Event Sampling - Using methods like metadynamics and forward flux sampling to observe processes that occur on geological timescales
- Reactive Force Field Molecular Dynamics - Enabling simulations that can model bond breaking and formation
- Ab Initio Molecular Dynamics - For quantum mechanical accuracy in simulating chemical reactions
- Free Energy Calculations - To quantify thermodynamic driving forces and kinetic barriers in geochemical processes
Impact
This research has implications for environmental remediation, carbon sequestration, water treatment, and understanding natural geochemical cycles. By revealing the molecular mechanisms behind mineral-water interactions, my work contributes to developing more effective strategies for addressing environmental challenges and utilizing geological resources responsibly.
Related Publications
Select publications related to geochemical systems research:
Mechanistic Insights into Defect-Mediated Crystallization Revealed by Lattice Strain Evolution
Journal of the American Chemical Society, 2026
View All Geochemical Publications