title: Lewis-inspired representation of dissociable water in clusters and Grotthuss chains.
abstract: Proton transfer to and from water is critical to the function of water in many settings. However, it has been challenging to model. Here, we present proof-of-principle for an efficient yet robust model based on Lewis-inspired submolecular particles with interactions that deviate from Coulombic at short distances to take quantum effects into account. This "LEWIS" model provides excellent correspondence with experimental structures for water molecules and water clusters in their neutral, protonated and deprotonated forms; reasonable values for the proton affinities of water and hydroxide; a good value for the strength of the hydrogen bond in the water dimer; the correct order of magnitude for the stretch and bend force constants of water; and the expected time course for Grotthuss transport in water chains.
authors.affiliation: Graduate Program in Biophysics and Structural Biology, Brandeis University, Waltham, MA 02454 USA.
authors.forename: Seyit
authors.initials: S
authors.lastname: Kale
authors.forename: Judith
authors.initials: J
authors.lastname: Herzfeld
authors.forename: Stacy
authors.initials: S
authors.lastname: Dai
authors.forename: Michael
authors.initials: M
authors.lastname: Blank
keywords: Dissociable; Eigen; Grotthuss mechanism; Hydrogen bonding; Hydronium; Hydroxide; Polarizable; Proton transfer; Water model; Zundel