Modeling Realistic Clay Systems with <i>ClayCode</i>

Clays are a broad\nclass of ubiquitous layered materials. Their\nspecific chemophysical properties are intimately connected to their\nmolecular structure, featuring repeating patterns broken by substitutions.\nMolecular dynamics simulations can provide insight into the mechanisms\nleading to the emergent properties of these layered materials; however,\nup to now, idealized clay structures have been simulated to make the\nmodeling process tractable. We present <i>ClayCode</i>,\na software facilitating the modeling of clay systems closely resembling\nexperimentally determined structures. By comparing a realistic model\nto a commonly used montmorillonite clay model, we demonstrate that\nidealized models feature noticeably different ionic adsorption patterns.\nWe then present an application of <i>ClayCode</i> to the\nstudy the competitive barium and sodium adsorption on Wyoming montmorillonite,\nGeorgia kaolinite, and Montana Illite, of interest in the context\nof nuclear waste disposal.