Hydration of ions in two dimensional water

TL;DR

This paper introduces a 2D lattice model of water to investigate how ions affect water's hydrogen bonding and electrostatic properties, revealing the impact of ion charge, size, and polarizability on hydration layers.

Contribution

The study develops a novel 2D lattice model capturing ion hydration effects, including the interplay of hydrogen bonds and electrostatics, and analyzes how polarizability influences water structure near ions.

Findings

Ion charge and radius significantly affect hydration energy.

Polarizability disrupts hydrogen bond networks near ions.

Electrostatic and hydrogen bond interactions compete in hydration layers.

Abstract

We present a 2D 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 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.