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 Sep 2019
Accepted
17 Nov 2019
First published
18 Nov 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements