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

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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

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Publication details

The article was received on 04 Sep 2019, accepted on 17 Nov 2019 and first published on 18 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP04902A
Phys. Chem. Chem. Phys., 2020, Advance Article

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    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, Advance Article , DOI: 10.1039/C9CP04902A

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