Ponente
Descripción
Clays are materials of great importance in various scientific and technological fields due to their lamellar structure, high specific surface area, and cation exchange capacity (CEC). These properties make them useful in applications such as catalysis, environmental remediation, energy storage, and materials science. In particular, synthetic clays, such as lithium hectorite, allow precise control of their composition and structure, facilitating detailed studies of their physicochemical properties. This work focuses on lithium hectorite, a synthetic clay with a negative charge of -1.2e per unit cell, a clay model used in previous studies to investigate the movement of lithium cations and their interaction with the clay structure. In this research, we focus on studying the cation exchange process of this clay, comparing the exchange efficiency of two cations: sodium (Na⁺) and cesium (Cs⁺). For this purpose, Molecular Dynamics simulations were performed using a model of lithium hectorite in which the periodicity was broken in the 010 and 001 directions. A simulation box containing two solutions of interest was added: one of sodium chloride (NaCl) and another of cesium nitrate (CsNO₃), each at two different concentrations (0.1 M and 1 M). These conditions allowed us to know the interactions involved in the first steps of the cation exchange process and to evaluate how the cation exchange capacity varies as a function of the concentration of ions in solution.
KEYWORDS: Clay, Molecular Dynamics simulations, Cation Exchange Process
