title: The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature.
abstract: Ion-water-cluster properties are investigated both through the multistate empirical valence bond potential and a polarizable model. Equilibrium properties of the ion-water clusters H+(H2O)100, Na+(H2O)100, Na+(H2O)20, and Cl-(H2O)17 in the temperature region 100-450 K are explored using a hybrid parallel basin-hopping and tempering algorithm. The effect of the solid-liquid phase transition in both caloric curves and structural distribution functions is investigated. It is found that sodium and chloride ions largely reside on the surface of water clusters below the cluster melting temperature but are solvated into the interior of the cluster above the melting temperature, while the solvated proton was found to have significant propensity to reside on or near the surface in both the liquid- and solid-state clusters.
authors.affiliation: Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, 315 South 1400 East, Room 2020, Salt Lake City, Utah 84112-0850, USA.
authors.forename: Christian J
authors.initials: CJ
authors.lastname: Burnham
authors.forename: Matt K
authors.initials: MK
authors.lastname: Petersen
authors.forename: Tyler J F
authors.initials: TJ
authors.lastname: Day
authors.forename: Srinivasan S
authors.initials: SS
authors.lastname: Iyengar
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth
mesh_terms: D000465:Algorithms; D002151:Calorimetry; D002627:Chemistry, Physical / Q000379:methods*; D002712:Chlorides / Q000737:chemistry*; D002713:Chlorine / Q000737:chemistry; D003198:Computer Simulation; D007477:Ions; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D009010:Monte Carlo Method; D011522:Protons; D012964:Sodium / Q000737:chemistry*; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D002712:Chlorides; D007477:Ions; D011522:Protons; D014867:Water; D002713:Chlorine; D012964:Sodium