Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

HIGHLIGHTS

• who: Philip Loche from the u00c9cole Berlin, Berlin, GermanyGraz University have published the research work: Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution, in the Journal: (JOURNAL) of 22/03/2022
• what: By a combination of four different equilibrium and nonequilibrium simulation protocols the authors determine the hydration state of an isolated chloride ion in saturated water vapor and extract both the spatial chloride solvation free energy profile across the electrolyte-vapor interface and the chloride diffusion coefficient at the transition state from simulation trajectories. As the authors show in Supplemental . . .
  

   

  

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