Proton defect solvation and dynamics in aqueous acid and base

Angew Chem Int Ed Engl. 2012 Oct 29;51(44):11029-32. doi: 10.1002/anie.201203568. Epub 2012 Oct 4.

Abstract

Easy come, easy go: LEWIS, a new model of reactive and polarizable water that enables the simulation of a statistically reliable number of proton hopping events in aqueous acid and base at concentrations of practical interest, is used to evaluate proton transfer intermediates in aqueous acid and base (picture, left and right, respectively).

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Diffusion
  • Hydroxides / chemistry*
  • Molecular Dynamics Simulation*
  • Onium Compounds / chemistry*
  • Protons*
  • Solubility
  • Water / chemistry

Substances

  • Hydroxides
  • Onium Compounds
  • Protons
  • Water
  • hydronium ion
  • hydroxide ion