Structure and dynamics of orientational defects in ice I

Grishina, N. V.; Buch, V.

doi:10.1063/1.1647523

Cited by 61 publications

(59 citation statements)

References 15 publications

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“…1e. The coupled 5−7 ring structure resembles the 5+7 defect found in bulk ice29. As the 5+7 defect has a very long lifetime30 and plays a substantial role in mediating bulk melting of ice3031, it is not entirely surprising that the 5−7 ring structure may also appear in the freezing of liquid water, because it can well be an intermediate state between liquid and solid.…”

Section: Resultsmentioning

confidence: 80%

Enhanced heterogeneous ice nucleation by special surface geometry

2017

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The freezing of water typically proceeds through impurity-mediated heterogeneous nucleation. Although non-planar geometry generically exists on the surfaces of ice nucleation centres, its role in nucleation remains poorly understood. Here we show that an atomically sharp, concave wedge can further promote ice nucleation with special wedge geometries. Our molecular analysis shows that significant enhancements of ice nucleation can emerge both when the geometry of a wedge matches the ice lattice and when such lattice match does not exist. In particular, a 45° wedge is found to greatly enhance ice nucleation by facilitating the formation of special topological defects that consequently catalyse the growth of regular ice. Our study not only highlights the active role of defects in nucleation but also suggests that the traditional concept of lattice match between a nucleation centre and crystalline lattice should be extended to include a broader match with metastable, non-crystalline structural motifs.

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Section: Resultsmentioning

confidence: 80%

Enhanced heterogeneous ice nucleation by special surface geometry

2017

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“…These events correspond to the formation of "5+7" topological defects, which recombine after a short time. This defect was recently discovered by Grishina and Buch [6] and its five different conformations arising from the possible proton arrangements analyzed.…”

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confidence: 78%

Topological Defects and Bulk Melting of Hexagonal Ice

2005

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We use classical molecular dynamics combined with the recently developed metadynamics method [Laio, A.; Parrinello, M. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 20] to study the process of bulk melting in hexagonal ice. Our simulations show that bulk melting is mediated by the formation of topological defects which preserve the coordination of the tetrahedral network. Such defects cluster to form a defective region involving about 50 molecules with a surprisingly long lifetime. The subsequent formation of coordination defects triggers the transition to the liquid state.

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“…11 Classifier 5 decides as hydrogen bonded when distance is shorter than threshold and cosine of H-O-O angle is larger than threshold. Each classifier decides the hydrogen bond by one or two criteria ͑geometric or energetic ones͒.…”

Section: Classifiersmentioning

confidence: 99%

“…The structural difference between these phases resides not in the local order but in the network connectivity. [8][9][10][11] A pair of water molecules is defined as hydrogen bonded when the intermolecular oxygen-oxygen or oxygen-hydrogen distance is less than the threshold value, and limitation to the angle between intermolecular O-O vector and covalent O-H vector ͑H-O-O angle͒ is often used concomitantly. [2][3][4] Many hydrogen bond definitions are proposed and utilized for network analysis in the previous simulation studies.…”

Section: Introductionmentioning

confidence: 99%

Relevance of hydrogen bond definitions in liquid water

Matsumoto

2007

The Journal of Chemical Physics

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To evaluate the relevance of treating the hydrogen bonds in liquid water as a digital (discrete) network and applying topological analyses, a framework to optimize the fitting parameters in various hydrogen bond definitions of liquid water is proposed. Performance of the definitions is quantitatively evaluated according to the reproducibility of hydrogen bonding in the inherent structure. Parameters of five popular hydrogen bond definitions are optimized, for example. The optimal choice of parameters for the hydrogen bond definitions accentuates the binary nature of the hydrogen bonding and the intrinsic network topology of liquid water, especially at the low temperature region. The framework provides a solid basis for network analyses, which have been utilized for water, and is also useful for designing new hydrogen bond definitions.

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Structure and dynamics of orientational defects in ice I

Cited by 61 publications

References 15 publications

Enhanced heterogeneous ice nucleation by special surface geometry

Enhanced heterogeneous ice nucleation by special surface geometry

Topological Defects and Bulk Melting of Hexagonal Ice

Relevance of hydrogen bond definitions in liquid water

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