Issue 7, 2020

A general topological network criterion for exploring the structure of icy nanoribbons and monolayers

Abstract

We develop intuitive metrics for quantifying complex nucleating systems under confinement. These are shown to arise naturally from the analysis of the topological ring network, and are amenable for use as order parameters for such systems. Drawing inspiration from qualitative visual inspection, we introduce a general topological criterion for elucidating the ordered structures of confined water, using a graph theoretic approach. Our criterion is based on primitive rings, and reinterprets the hydrogen-bond-network in terms of these primitives. This approach has no a priori assumptions, except the hydrogen bond definition, and may be used as an exploratory tool for the automated discovery of new ordered phases. We demonstrate the versatility of our criterion by applying it to analyse well-known monolayer ices. Our methodology is then extended to identify the building blocks of one-dimensional n-sided prismatic nanoribbon ices.

Graphical abstract: A general topological network criterion for exploring the structure of icy nanoribbons and monolayers

Supplementary files

Article information

Article type
Paper
Submitted
04 Way 2019
Accepted
17 Xim 2019
First published
18 Xim 2019

Phys. Chem. Chem. Phys., 2020,22, 3800-3808

A general topological network criterion for exploring the structure of icy nanoribbons and monolayers

A. Goswami and J. K. Singh, Phys. Chem. Chem. Phys., 2020, 22, 3800 DOI: 10.1039/C9CP04902A

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