The Energy Density of Water and Ice Nucleation

Wilen, Larry

doi:10.1126/science.259.5100.1469

Cited by 14 publications

(8 citation statements)

References 4 publications

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“…Ice nucleation on solid surfaces is heterogeneous and is therefore always affected by the structure of the interfacial water, i.e., the transition layer of a few nanometers between the substrate and ice nucleus/water . Previously, W was estimated from polarization energy of ice nucleus under an uniform electric field, and it was concluded that positively and negatively charged surfaces with the same electric intensity raise equally ice nucleation temperature . This contradicts with our experimental observations (Figure b).…”

Section: The Name Isoelectric Point Primary Structure and Moleculacontrasting

confidence: 97%

“…k B is the Boltzmann constant. The nucleation energy barrier under an electric field is

Δ G = f (θ) \frac{16 π γ^{3}}{3 {(W - Δ S Δ T)}^{2}}

where

f (θ) = \frac{1}{4} (2 + \cos θ) {(1 - \cos θ)}^{2}

is the shape factor of a spherical cap‐shaped ice nucleus with a contact angle θ on the SUP‐modified surface, γ is the surface tension between ice nucleus and water, Δ T is supercooling below the equilibrium melting temperature, Δ S is the entropy of fusion, and W is the difference in the electrostatic energy density between ice nucleus and the same volume of water under an electric field. Therefore, the delay time indicates that the nucleation energy barrier on four surfaces increases in the sequence of K36 < HC‐K30 < HC‐E35 < E36.…”

Section: The Name Isoelectric Point Primary Structure and Moleculamentioning

confidence: 99%

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Tuning Ice Nucleation with Supercharged Polypeptides

Yang

et al. 2016

Advanced Materials

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Section: The Name Isoelectric Point Primary Structure and Moleculacontrasting

confidence: 97%

“…k B is the Boltzmann constant. The nucleation energy barrier under an electric field is

Δ G = f (θ) \frac{16 π γ^{3}}{3 {(W - Δ S Δ T)}^{2}}

where

f (θ) = \frac{1}{4} (2 + \cos θ) {(1 - \cos θ)}^{2}

Section: The Name Isoelectric Point Primary Structure and Moleculamentioning

confidence: 99%

Tuning Ice Nucleation with Supercharged Polypeptides

Yang

et al. 2016

Advanced Materials

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“…This mechanism for explaining the change in the freezing temperature is essentially kinetic in origin. A thermophysical explanation for the observed behaviour which predicts an elevation of the equilibrium freezing temperature was also offered [84]. The significance of the results is that an electric field mechanism may be of general applicability for ice nucleation.…”

Section: The Influence Of An Electric Fieldmentioning

confidence: 90%

Water confined to a slab geometry: a review of recent computer simulation studies

Zangi

2004

J. Phys.: Condens. Matter

150

159

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The dimensionality of a system largely determines the nature of any long range order that is possible in the solid phase. For this reason considerable effort has been directed towards elucidating the behaviour of materials under confinement and at interfaces. This has ranged from theoretical studies that predict that a truly two-dimensional solid cannot exist to studies on the use of confinement to promote solidification in thin films. In this paper we review the results of recent molecular dynamics simulations of water confined to a slab geometry. The simulations predict that the freezing and melting of a monolayer and a bilayer of liquid water can be induced at ambient conditions by changing the distance between two confining parallel walls. The confined ice phases are stable only for a small range of plate separations. This can be explained by the ability of the structure of the confined ice phases to achieve optimal distance and angle of hydrogen bonds only for a small range of gap values. Above the film thickness of a bilayer, the degree to which the solid phase is enhanced due to confinement is insufficient to freeze liquid water at ambient conditions. It is also found that a bilayer of liquid water can supports two different phases of liquid water that differ in the local ordering at the level of the second shell of nearest neighbours and in the density profile normal to the plane. These high-and low-density phases of confined liquid water suggest the intriguing possibility of a liquid-liquid transition as a function of the film thickness.

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“…However, the lattice matching mechanism is often questioned recently, since some materials with almost the same lattice to that of ice crystal, such as cuprous bromide (CuBr), barium fluoride (BaF 2 ), do not facilitate ice nucleation [12][13][14][15][16][17][18][19][20] . Besides, recent experiments and molecular dynamics (MD) simulations show many aspects of substrates, such as proton ordering 21 , charge 22,23 , sign of charge 24 , electric field 25 , hydrophobicity 26,27 , and the morphology of surfaces 9,28 , can profoundly affect ice nucleation together, in cooperation or in competition. It is very hard to give a general picture to describe the mechanism of ice nucleation on these various surfaces.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen polarity of interfacial water regulates heterogeneous ice nucleation

Shao

Zhang

et al. 2020

Phys. Chem. Chem. Phys.

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Using all-atomic molecular dynamics(MD) simulations, we show that various substrates could induce interfacial water (IW) to form the same ice-like oxygen lattice but different hydrogen polarity order, and regulate the heterogeneous ice nucleation on the IW. We develop an efficient MD method to probe the shape, structure of ice nuclei and the corresponding supercooling temperatures. We find that the polarization of hydrogens in IW increases the surface tension between the ice nucleus and the IW, thus lifts the free energy barrier of heterogeneous ice nucleation. The results show that not only the oxygen lattice order but the hydrogen disorder of IW on substrates are required to effectively facilitate the freezing of atop water.

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The Energy Density of Water and Ice Nucleation

Cited by 14 publications

References 4 publications

Tuning Ice Nucleation with Supercharged Polypeptides

Tuning Ice Nucleation with Supercharged Polypeptides

Water confined to a slab geometry: a review of recent computer simulation studies

Hydrogen polarity of interfacial water regulates heterogeneous ice nucleation

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