title: Hydration of ions in two-dimensional water.
abstract: We present a two-dimensional lattice model of water to study the effects of ion hydration on the properties of water. We map the water molecules as lattice particles consisting of a single oxygen atom at the center of a site and two hydrogen atoms on each side. The internal state of the system, such as the dipole moment at a site, is defined with respect to the location of the hydrogen atoms at the site depending on their role in hydrogen bonds (H bonds) being a donor or an acceptor. We study the influence of the charge and the radius of the ion on the insertion energy and on the H bonds in the first and second hydration layers around the ion and in the bulk. In particular we analyze how the competing interactions of the short-ranged H bonds and the long-ranged electrostatics influence the hydration properties. The role of the ion both as a source of the electrostatic interactions as well as a defect is also discussed. Our model also shows the well-known fact that the polarizability of the water molecules destroys the hydrogen bond network and increases the dipole moment of the molecules near the ion.
authors.affiliation: Asia Pacific Center for Theoretical Physics, Pohang, Gyeongbuk, 790-784, Korea.
authors.forename: S
authors.initials: S
authors.lastname: Dutta
authors.affiliation: Department of Physics, Pohang University of Science and Technology and Asia Pacific Center for Theoretical Physics, Pohang, Gyeongbuk, 790-784, Korea.
authors.forename: Yongjin
authors.initials: Y
authors.lastname: Lee
authors.affiliation: Department of Physics, Pohang University of Science and Technology and Asia Pacific Center for Theoretical Physics, Pohang, Gyeongbuk, 790-784, Korea.
authors.forename: Y S
authors.initials: YS
authors.lastname: Jho
mesh_terms: D006860:Hydrogen Bonding; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D010100:Oxygen / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D010100:Oxygen