Isomers and Energy Landscapes of Perchlorate–Water Clusters and a Comparison to Pure Water and Sulfate–Water Clusters

摘要: Hydrated ions are crucially important in a wide array of environments, from biology to the atmosphere, and presence concentration system can drastically alter its behavior. One way which affect systems is their interactions with proteins. The Hofmeister series ranks by ability salt-out proteins, kosmotropes, such as sulfate, increasing stability chaotropes, perchlorate, decreasing stability. We study hydrated perchlorate clusters they strongly chaotropic thus exhibit different properties than sulfate. In this we simulate small using basin-hopping geometry optimization search empirical potentials. compare topological features these data both computational experimental studies sulfate draw some conclusions about ion effects series. observe patterning conferred water molecules within cluster th...