title: Proton defect solvation and dynamics in aqueous acid and base.
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).
authors.affiliation: Graduate Program in Biophysics and Structural Biology, Brandeis University, MS 009, 415 South Street, Waltham, MA, USA.
authors.forename: Seyit
authors.initials: S
authors.lastname: Kale
authors.forename: Judith
authors.initials: J
authors.lastname: Herzfeld
mesh_terms: D004058:Diffusion; D006878:Hydroxides / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009861:Onium Compounds / Q000737:chemistry*; D011522:Protons; D012995:Solubility; D014867:Water / Q000737:chemistry
chemical_list: D006878:Hydroxides; D009861:Onium Compounds; D011522:Protons; D014867:Water; C027727:hydronium ion; C031356:hydroxide ion