Molecular dynamics simulations of aqueous ionic clusters using polarizable water

Journal Article · Mon Nov 01 00:00:00 EST 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.465441· OSTI ID:6096400

Dang, L X; Smith, D E ^[1]

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1. Molecular Science Research Center, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)

The solvation properties of a chlorine ion in small water clusters are investigated using state-of-the-art statistical mechanics. The simulations employ the polarizable water model developed recently by Dang [J. Chem. Phys. [bold 97], 2659 (1992)]. The ion--water interaction potentials are defined such that the successive binding energies for the ionic clusters, and the solvation enthalpy, bulk vertical binding energy, and structural properties of the aqueous solution agree with the best available results obtained from experiments. Simulated vertical electron binding energies of the ionic clusters Cl[sup [minus]](H[sub 2]O)[sub [ital n]], ([ital n]=1--6) are found to be in modest agreement with data from recent photoelectron spectroscopy experiments. Minimum energy configurations for the clusters as a function of ion polarizability are compared with the recent quantum chemical calculations of Combariza, Kestner, and Jortner [Chem. Phys. Lett. [bold 203], 423 (1993)]. Equilibrium cluster configurations at 200 K are described in terms of surface and interior solvation states for the ion, and are found to be dependent on the magnitude of the Cl[sup [minus]] polarizability assumed in the simulations.

• DOE Contract Number: AC06-76RL01830
• OSTI ID: 6096400
• Journal Information: Journal of Chemical Physics; (United States), Vol. 99:9; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
AQUEOUS SOLUTIONS
SIMULATION
CHLORINE IONS
SOLVATION
BINDING ENERGY
DYNAMICS
ION PAIRS
MOLECULAR CLUSTERS
MOLECULES
POLARIZABILITY
STRUCTURE FACTORS
TEMPERATURE RANGE 0065-0273 K
WATER
CHARGED PARTICLES
DISPERSIONS
ELECTRICAL PROPERTIES
ENERGY
HYDROGEN COMPOUNDS
IONS
MECHANICS
MIXTURES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SOLUTIONS
TEMPERATURE RANGE
360602* - Other Materials- Structure & Phase Studies