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Mechanisms of Atomic- to Pore-Scale Geochemical Processes

Project Details

Principal Investigator
Funding Source
Office of Basic Energy Sciences (BES)

The overarching goal of this project is to attain a fundamental, predictive understanding of key chemical processes in aqueous solutions, at mineral-water interfaces, and within geologic media that affect mineral nucleation, growth, and dissolution and drive changes in porosity, permeability and water quality. We develop an understanding of the solution and mineral-water interface structure, dynamics and reactivity in order to gain insights into the heterogeneous nucleation and growth of minerals.

Chemical Sciences Division's Juliane Weber examines a Barite crystal specimen as part of research to understand mineral−water interfacial reactions. Credit: Carlos Jones, ORNL; U.S. Dept. of Energy
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This atomic-scale and process-based knowledge and rate expressions are used to develop an ability to quantify the interplay of fluid transport and reactivity in porous media. Structure, dynamics and reactivity are probed by conducting in-situ measurements to monitor reaction progress using neutron/X-ray scattering, microscopy and other experiments, and we support these by ex-situ characterization. Experiments and observations on natural analogues are rigorously compared to computational models, in some cases to parameterize aspects of the model, and in others to validate the results. 

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The combined results are used to develop process-based models of mineral reaction, influenced and parameterized by the new-found understanding of atomic-scale reactivity, that can be used to predict the kinetics of geochemical reactions and processes at larger time and length scales.  This research allows transformative advances in our ability to predict, and perhaps control reactivity of complex solutions in subsurface formations in response to anthropogenic perturbations and natural processes. In turn, this will reap benefits for society including more efficient energy and critical materials extraction, determination of the long-term fate of contaminants, and design of remediation and sequestration strategies.  


Group Leader, Geochemistry & Interfacial Sciences
Group Leader, Geochemistry & Interfacial Sciences