Document Type
Article
Publication Date
6-18-2019
Publication Title
The Journal of Chemical Physics
Publisher
AIP Publishing
Volume
150
Issue
23
First page number:
1
Last page number:
7
Abstract
The phase diagram of water is complex, and interfacial effects can stabilize unusual structures at the nanoscale. Here, we employ bond order accelerated molecular dynamics simulations to show that upon encapsulation within bilayer graphene, water can spontaneously adopt a two-dimensional (monomolecular) layer of “square ice” at ambient conditions, instead of an encapsulated water droplet. Free energy calculations show that this motif is thermodynamically stable up to diameters of approximately 15 nm due to enhanced hydrogen bonding and favorable binding to the graphene sheets. Entropic losses due to solidification and reduced graphene–graphene binding enthalpy are opposing thermodynamic forces that conspire to limit the maximum size, but modification of any of these thermodynamic factors should change the range of stability. Simulated core-level spectroscopy reveals unambiguous orientation dependent signatures of square ice that should be discernable in experiments.
Disciplines
Atomic, Molecular and Optical Physics
File Format
File Size
2.857 KB
Language
English
Repository Citation
Pascal, T. A.,
Schwartz, C. P.,
Lawler, K. V.,
Prendergast, D.
(2019).
The Purported Square Ice in Bilayer Graphene in a Nanoscale, Monolayer Object.
The Journal of Chemical Physics, 150(23),
1-7.
AIP Publishing.
http://dx.doi.org/10.1063/1.5109468