Unit cells for the simulation of hexagonal ice
- 22 January 1997
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 106 (4) , 1518-1529
- https://doi.org/10.1063/1.473300
Abstract
A number of periodic lattices have historically been used to represent ice-1h in computer simulations. These vary in size, shape, and method of generation, and while they have served their intended purposes, their properties have rarely been documented in detail and their intercompatibility is unknown. We develop a method for generating sets of internally consistent lattices and apply it to determine eight unit cells containing from 96 to 768 water molecules in both near-cubic and slab arrangements. It can easily be applied to generate additional (larger) cells or representations of specific crystal faces. Each unit cell in this set has zero net dipole moment and minimal net quadrupole moment and is optimized using four different criteria to measure the randomness of the hydrogen bonding; if required, these criteria can easily be modified to suit the intended application and alternate sets thus generated. We find that Cota and Hoover’s much used constraint for selecting unit cells with zero dipole moment is too restrictive, not permitting a fully random hydrogen-bonding network; also, unit-cell generation methods based on potential-energy minimization are found to prefer unrepresentative, highly ordered structures.Keywords
This publication has 26 references indexed in Scilit:
- Classical and quantum mechanical studies of ice Ih near the melting temperatureThe Journal of Chemical Physics, 1996
- Anisotropic Properties of Ice/Water Interface: A Molecular Dynamics StudyJapanese Journal of Applied Physics, 1995
- Surface melting of the (0001) face of TIP4P iceSurface Science, 1992
- Polarizability effects in a four-charge model for waterThe Journal of Chemical Physics, 1992
- The ice/water interface: A molecular dynamics simulation studyThe Journal of Chemical Physics, 1988
- Study on liquid–vapor interface of water. I. Simulational results of thermodynamic properties and orientational structureThe Journal of Chemical Physics, 1988
- Structural studies of low temperature ice Ih using a central force potential modelThe Journal of Chemical Physics, 1983
- Computer simulation of hexagonal iceThe Journal of Chemical Physics, 1977
- Proton Distribution in Ice and the Kirkwood Correlation FactorThe Journal of Chemical Physics, 1972
- A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl IonsThe Journal of Chemical Physics, 1933