ArticleScientific reports2016
Structural and configurational properties of nanoconfined monolayer ice from first principles.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Nuclear quantum effects amplify autoionization-driven superionic behaviour in nanoconfined monolayer water.Chemical science · 2026Article
- The Rose Model of Water: Linking Theory and Simulation.Entropy (Basel, Switzerland) · 2026Article
- Molecular Mechanisms of Gas-Ice Interfacial Transport: Size- and Charge-Dependent Fractionation during Bubble Close-off.ACS omega · 2025Article
- Snowflake Model of Water: A Fast Approach for Calculation of Structural Properties of Liquid Water.Journal of chemical theory and computation · 2025Article
- Quasi-one-dimensional hydrogen bonding in nanoconfined ice.Nature communications · 2024Article
- Molecular dynamics simulation-based study to analyse the properties of entrapped water between gold and graphene 2D interfaces.Nanoscale advances · 2024Article
- Temperature-pressure phase diagram of confined monolayer water/ice at first-principles accuracy with a machine-learning force field.Nature communications · 2023Article
- Article
- 2D BePRSC advances · 2020Article
- Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes.Scientific reports · 2018Article
- Structures and thermodynamics of water encapsulated by graphene.Scientific reports · 2017Article
- Surface freezing of water.SpringerPlus · 2016Article
- Wang et al. reply.Nature · 2015Article
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined to a quasi-2D monolayer by a featureless, chemically neutral potential, in order to characterize its intrinsic behaviour. We use density-functional theory simulations with a non-local van der Waals density functional. An ab initio random structure search reveals all the energetically competitive monolayer configurations to belong to only two of the previously-identified families, characterized by a square or honeycomb hydrogen-bonding network, respectively. We discuss the modified ice rules needed for each network, and propose a simple point dipole 2D lattice model that successfully explains the energetics of the square configurations. All identified stable phases for both networks are found to be non-polar (but with a topologically non-trivial texture for the square) and, hence, non-ferroelectric, in contrast to previous predictions from a five-site empirical force-field model. Our results are in good agreement with very recently reported experimental observations.
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