Applications of Atomistic Free Energy Calculations in Clay Mineral-Fluid Interface Research

초록

Clay mineral-fluid interfaces govern key geochemical processes in soils, sediments, and engineered systems. While experiments provide valuable structural insights, they have limitations in quantifying the thermodynamic driving forces (free energy) that govern chemical reactions at these interfaces. Recent advances in atomistic simulation have enabled precise characterization of thermodynamic mechanisms at clay mineral interfaces at the molecular level that are challenging to obtain experimentally. This review introduces free energy calculation techniques based on atomistic simulations and examines research cases utilizing these methods for clay mineral-fluid interface studies. We discuss the potential applications and contributions of atomistic free energy calculations in predicting contaminant behavior, radioactive nuclide sequestration, remediation, and engineered barrier material design. Finally, we provide perspectives on the free energy calculation methodologies for integration with experimental analysis in clay mineral interface research.

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