Enhanced configurational entropy in high-density nanoconfined bilayer ice
arXiv:1506.04668 · doi:10.1103/PhysRevLett.116.085901
Abstract
A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A first-order transition is observed between a low-temperature proton-ordered solid and a high-temperature proton-disordered solid. The latter is shown to possess crystalline order for the oxygen positions, arranged on a close-packed triangular lattice with AA stacking. Uniquely amongst the ice phases, the triangular bilayer is characterized by two levels of disorder (for the bonding network and for the protons) which results in a configurational entropy twice that of bulk ice.
5 pages, 6 figures
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- Structural and configurational properties of nanoconfined monolayer ice from first principles
- Fast water flow through graphene nanocapillaries: a continuum model approach involving the microscopic structure of confined water
- Evidence for Stable Square Ice from Quantum Monte Carlo
- Water under extreme confinement in graphene: Oscillatory dynamics, structure, and hydration pressure explained as a function of the confinement width
- Double-layer ice from first principles
- Continuous melting through a hexatic phase in confined bilayer water
- Structure and flow of low-dimensional water
- Simulations of water nano-confined between corrugated planes
- Two-dimensional non-linear hydrodynamics and nanofluidics
- Two-dimensional partitioned square ice confined in graphene/graphite nanocapillaries
- Variation of Critical Crystallization Pressure for the Formation of Square Ice in Graphene Nanocapillaries
- Correlation between 2D Square Ice and 3D Bulk Ice by Critical Crystallization Pressure