Understanding Frustration and Topology in Nanoconfined Electrolytes with Solute-Frustrated Clock Models

Nanoconfinement can lead to new and exciting behavior in aqueous chemical systems. Of particular interest are the unique phase behavior and enhancement of reaction rates when aqueous electrolyte solutions are confined within the interlayer of layered materials. These systems can be modeled by solute-frustrated q-clock (SFqC) models, where solutes are added to the q-clock model. Furthermore, many of the parameters in these SFqC models, such as ionic charge and concentration, correspond to tunable properties of nanoconfined electrolytes that can lead to qualitatively different phase behavior. We perform Monte Carlo simulations of these SFqC models to understand their phase behavior. We find that these systems each exhibit a plethora of distinct phases, leading to rich phase diagrams that strongly depend on the choice of parameters. In particular, we find that SFqC models have a wide range of interesting low-temperature phases, including the presence of strongly frustrated domains and the absence of long-range order. We also find topological effects even at low temperatures; for instance, we find that topological defects can drive crystallization. Additionally, we develop some theoretical understanding of these models which predicts many of the interesting phenomena observed. We anticipate these results to guide the development of materials that take advantage of frustration and topology to tune nanoconfined aqueous chemical dynamics.