Model of directed lines for square ice with second-neighbor and third-neighbor interactions

Mikhail V. Kirov

Physica A: Statistical Mechanics and its Applications, 2018, vol. 492, issue C, 2046-2055

Abstract: The investigation of the properties of nanoconfined systems is one of the most rapidly developing scientific fields. Recently it has been established that water monolayer between two graphene sheets forms square ice. Because of the energetic disadvantage, in the structure of the square ice there are no longitudinally arranged molecules. The result is that the structure is formed by unidirectional straight-lines of hydrogen bonds only. A simple but accurate discrete model of square ice with second-neighbor and third-neighbor interactions is proposed. According to this model, the ground state includes all configurations which do not contain three neighboring unidirectional chains of hydrogen bonds. Each triplet increases the energy by the same value. This new model differs from an analogous model with long-range interactions where in the ground state all neighboring chains are antiparallel. The new model is suitable for the corresponding system of point electric (and magnetic) dipoles on the square lattice. It allows separately estimating the different contributions to the total binding energy and helps to understand the properties of infinite monolayers and finite nanostructures. Calculations of the binding energy for square ice and for point dipole system are performed using the packages TINKER and LAMMPS.

Keywords: Square ice; Proton disorder; Molecular interaction (search for similar items in EconPapers)
Date: 2018
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:492:y:2018:i:c:p:2046-2055

DOI: 10.1016/j.physa.2017.11.122

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