Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice I_c

Abstract

Elucidating water-to-ice freezing, especially in "No Man's Land" (150 K < T < 235 K), is fundamentally important (e.g., predicting upper-troposphere cirrus-cloud formation) - and elusive. An oft-neglected aspect of tropospheric ice-crystallite formation lies in inevitably-present electric fields' role. Exploring nucleation in No Man's Land is technically demanding, owing to rapid nucleation rates, to mention nothing of difficulties of applying relevant electric fields thereto. Here, we tackle these intriguing open questions, via non-equilibrium molecular-dynamics simulations of sub-microsecond formation of rhombus-shaped ice I nano-crystallites from aggressively-quenched supercooled water nano-droplets in the gas phase, in external static electric fields. We explore droplets' nano-confined geometries and the entropic-ordering agent of external electric fields as a means of realising cubic-ice formation, especially with very few stacking faults and defects.

Anomalous Stability of Two-Dimensional Ice Confined in Hydrophobic Nanopores

“…, graphene, − AgI surface, a face-centered cubic (FCC) Lennard–Jones (LJ) (100) surface, , and (111) surface, a pure hexagonal ice forms on substrates that nucleate nonbasal planes of ice, for example, a LJ (211) FCC surface , and kaolinite. , The formation of stacking ordered ice can be attributed to the ordering of water induced by a substrate that matches the specific stacking sequence of ice polymorph . Interestingly, this notion has also been recently employed in simulations to successfully demonstrate the formation of pure cubic ice, assisted either by special surface geometry or by applying electric field …”

The Impact of the Electric Field on Surface Condensation of Water Vapor: Insight from Molecular Dynamics Simulation

“…When the E increased further, the electric force on the molecules became dominant, elongating the liquid droplets and causing the shape of the droplets to becomes a column, as shown in Figure 3h. Antonio et al [42] have also observed the stretch of liquid water under an electric field in their experiments. This can also be confirmed by the molecular dipole distribution shown in Figure 4.…”

“…They have found that both the electric field direction and strength could affect the viscosity of water. The wetting properties of water droplets on a surface can also be manipulated by the electric field due to the characteristics of water, including droplet spreading [39], droplet morphology transformation [40,41,42], and contact angle variation [43,44]. The potential application of an electric field on phase changes has also been studied.…”

Computational Assessment of Modified Antifreeze Glycoproteins on Ice Nucleation

“…Likewise, the measured hydroxyl distances in AFGP-8 range between~3.455 Å to~5.518 Å. Previous studies have shown that molecular dynamics simulations are an effective tool for understanding how antifreeze compounds bind to and interact with ice as it nucleates [19][20][21][22][23][24]. Building upon this data, this study uses molecular dynamics simulations to investigate how the hydroxyl distances on the sugar moieties of AFGP may affect its ice nucleation inhibition and ice-binding properties.…”