Computational Observation of Enhanced Solvation of the Hydroxyl Radical with Increased NaCl Concentration

摘要

Classical molecular dynamics simulations with many-body potentials were carried out to quantitatively determine the effect of NaCl salt concentration on the aqueous solvation and surface concentration of hydroxyl radicals.The potential of mean force technique was used to track the incremental free energy of the hydroxyl radical from the vapor,crossing the air-water interface into the aqueous bulk.Results showed increased NaCl salt concentration significantly enhanced hydroxyl radical solvation,which should significantly increase its accommodation on water droplets.This has been experimentally observed for ozone aqueous accommodation with increased NaI concentration,but,to our knowledge,no experimental study has probed this for hydroxyl radicals.The origin for this effect was found to be very favorable hydroxyl radical-chloride ion interactions,being stronger than those for water-chloride.