Ponente
Descripción
Understanding hydration and dehydration processes in clays is crucial for both industrial applications and environmental sustainability. These processes govern key properties such as swelling, strength, and permeability, which are critical in geotechnical engineering, construction, and waste containment. Investigation of clay-water interaction mechanisms enables optimization of material performance, mitigation of structural risks, and development of innovative solutions for challenges like soil stabilization and nuclear waste disposal. Material science studies have extensively investigated clay dehydration mechanisms using advanced techniques like thermogravimetric analysis, X-ray diffraction, and spectroscopy to elucidate structural and energetic changes. These experiments reveal how temperature, pressure, and interlayer cations govern water loss kinetics and phase transitions in clays. Recently computational simulationshave been used to model dehydration at atomic scales, providing insights into free energy barriers and diffusion pathways. Such multiscale approaches bridge experimental data with predictive models, enhancing our ability to tailor clay materials for energy storage, catalysis, and barrier technologies. In this work, we present Molecular Dynamics simulations of the dehydration process in lithium fluorhectorite clay, aimed at understanding the reversibility of hydration previously studied by our group. The analysis focuses on the interplay between clay-water and cation-water interactions during dehThis approach bridges atomistic-scale mechanisms with macroscopic reversibility, advancing fundamental knowledge of soil behavior under varying hydration degrees. The findings could refine predictive models for water retention and swelling in clay-rich soils."ydration, evaluating their kinetic contributions. Preliminary results suggest the critical role of Li⁺ coordination changes, offering insights into the material’s behavior under cyclic hydration conditions.
