Molecular dynamics study of ion hydration under pressure
Abstract We present results of a molecular dynamics simulation of pressure influence on ion hydration. Four different electrolyte aqueous solutions are considered: NaF, NaCl NaBr, NaI. These systems were modeled at two /pressure,temperature/ regimes: “normal” — 105 Pa, 298 K and “high” — 4 · 109 Pa, 500 K. Structural properties of the considered systems are shown in the form of instantaneous configurations of ionic hydration shells and distributions between the various atoms and/or ions. Dynamic properties are discussed in terms of the self-diffusion coefficients of the ions. We were interested in the pressure effect revealed in evolution of ionic hydration along the transition from “normal” to “high” regime. The results indicate strong changes in the hydration of considered ions as well as their ion-specific behavior.