Speaker
Description
The crystallization of salts within porous media is a major cause of deterioration in construction materials, geomaterials, and cultural heritage. As salts precipitate, they can generate significant mechanical stresses on pore walls, causing progressive damage. Despite its long-standing recognition and practical importance, in-pore crystallization of salts remains poorly understood, and large discrepancies persist between theoretical predictions and experimental observations.
Confined crystallization depends on a nanometric wetting film at the crystal-pore interface, which enables continued crystal growth and stress development under confinement. However, the stability, transport properties, and thermodynamic limits of these films remain unclear because direct in-situ experimental characterization at the nanoscale is extremely challenging. In this study, we use advanced molecular simulation to probe the fundamental limits of crystallization pressure at the interface scale. Employing a hybrid Configurational-Bias Monte Carlo - Molecular Dynamics (CBMC - MD) framework, we characterize the liquid film confined between a crystal and a solid pore surface and determine, across a range of temperatures and pressures, the critical pressure at which the nanometric film collapses and crystal growth (and pressure generation) ceases. A direct comparison of pure water and brine films demonstrates that the composition strongly modulates interfacial stability. From these simulations we derive upper and lower bounds for nanoscale crystallization pressure, delimit the applicability of existing theoretical expressions, and identify key factors that limit solute and solvent transport in constrained films.
| Country | France |
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