ArticleScientific reports2018
Phase Diagram of Water Confined by Graphene.
Article in Scientific reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 87 citations in OpenAlex.
- The Rose Model of Water: Linking Theory and Simulation.Entropy (Basel, Switzerland) · 2026Article
- Water self-dissociation in slit pores displays non-monotonic behavior as a function of water filling.Chemical science · 2026Article
- Snowflake Model of Water: A Fast Approach for Calculation of Structural Properties of Liquid Water.Journal of chemical theory and computation · 2025Article
- Article
- Water uptake of solids and its impact on ion transport.Nature materials · 2025Review
- Nanoconfinement Effects in Electrocatalysis and Photocatalysis.Small (Weinheim an der Bergstrasse, Germany) · 2025Review
- Molecular dynamics simulation-based study to analyse the properties of entrapped water between gold and graphene 2D interfaces.Nanoscale advances · 2024Article
- Characterization of Water Structure and Phase Behavior within Metal-Organic Nanotubes.Langmuir : the ACS journal of surfaces and colloids · 2023Article
- Impacts of Surface Adsorption on Water Uptake within a Metal Organic Nanotube Material.Langmuir : the ACS journal of surfaces and colloids · 2022Article
- Water adsorption and dynamics on graphene and other 2D materials: Computational and experimental advances.Advances in physics: X · 2022Article
- Differences in water and vapor transport through angstrom-scale pores in atomically thin membranes.Nature communications · 2022Article
- Nanoconfinement facilitates reactions of carbon dioxide in supercritical water.Nature communications · 2022Article
- Study on flow distribution pattern and conductivity of porous media in bioretention cells.Bioengineered · 2021Article
- Molecular Dynamics Simulation of the Influence of Nanoscale Structure on Water Wetting and Condensation.Micromachines · 2019Article
- Adsorption of water, methanol, and their mixtures in slit graphite pores.The Journal of chemical physics · 2019Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The behavior of water confined at the nanoscale plays a fundamental role in biological processes and technological applications, including protein folding, translocation of water across membranes, and filtration and desalination. Remarkably, nanoscale confinement drastically alters the properties of water. Using molecular dynamics simulations, we determine the phase diagram of water confined by graphene sheets in slab geometry, at T = 300 K and for a wide range of pressures. We find that, depending on the confining dimension D and density σ, water can exist in liquid and vapor phases, or crystallize into monolayer and bilayer square ices, as observed in experiments. Interestingly, depending on D and σ, the crystal-liquid transformation can be a first-order phase transition, or smooth, reminiscent of a supercritical liquid-gas transformation. We also focus on the limit of stability of the liquid relative to the vapor and obtain the cavitation pressure perpendicular to the graphene sheets. Perpendicular cavitation pressure varies non-monotonically with increasing D and exhibits a maximum at D ≈ 0.90 nm (equivalent to three water layers). The effect of nanoconfinement on the cavitation pressure can have an impact on water transport in technological and biological systems. Our study emphasizes the rich and apparently unpredictable behavior of nanoconfined water, which is complex even for graphene.
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