Network topology of deeply supercooled water

Shi, Caijuan; Alderman, Oliver L. G.; Benmore, C. J.

doi:10.1080/00268976.2019.1649492

Cited by 8 publications

(5 citation statements)

References 55 publications

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“…In cristobalite, the silica network fully consists of 6‐member rings below the melting temperature, and the population of 6‐member rings dramatically decreases with the increase in smaller and larger rings in the liquid state at 4000 K. In silica liquid, as the temperature decreases, the population of 6‐member rings increases with the decrease of smaller and larger rings. Similar behaviors were observed in the O–O–O and O–H–O rings in water during cooling, which further confirms the structural similarity between silica and water . Below 2000 K, 6‐member rings predominate, no significant change in ring statistics is observed with further decrease of temperature.…”

Section: Resultssupporting

confidence: 80%

Structural origin of the anomalous density maximum in silica and alkali silicate glasses

2019

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Silica, sharing the same tetrahedral order and many structural, thermodynamic and dynamic anomalies with water, has been speculated to have a density increase upon melting similar to water. In this work, an increase in density upon melting cristobalite silica and a shallow density maximum followed by a density minimum during cooling of silica liquid are observed in classical molecular dynamics simulations. The density maximum gradually diminishes with the increase in alkali size/content in alkali silicate glasses. The structural origin of the anomalous density maximum in silica is revealed by detailed structural analysis. During the cooling process, a range of rings with different sizes form in liquid silica, with 6-member rings being the most dominant, which cause the silica network to open up and compensate the regular volume shrinkage upon cooling. These two competing factors lead to a density maximum, but to a less extent than that observed in melting of cristobalite silica. With the increase in modifier size/content in the alkali silicate glasses, the connectivity of silica network gradually breaks down; the population of 6-member rings decrease with the increase in smaller or larger rings, therefore the density maximum becomes less obvious and eventually disappears. K E Y W O R D Satomistic simulation, density maximum, silica, silicates

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Section: Resultssupporting

confidence: 80%

Structural origin of the anomalous density maximum in silica and alkali silicate glasses

2019

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“…This may be thought of as being due to occupied interstitial positions, which helps explain the higher density of liquid water than crystalline ice . Variations in coordination shell numbers, O–O–O bond angles, and the extent of structural order are observed as a function of temperature ,− and pressure, , leading to low- and high-density liquid states − (Figure ) as well as different metastable forms of amorphous ice − …”

Section: Applicationsmentioning

confidence: 99%

Structural Analysis of Molecular Materials Using the Pair Distribution Function

2021

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This is a review of atomic pair distribution function (PDF) analysis as applied to the study of molecular materials. The PDF method is a powerful approach to study short-and intermediate-range order in materials on the nanoscale. It may be obtained from total scattering measurements using X-rays, neutrons, or electrons, and it provides structural details when defects, disorder, or structural ambiguities obscure their elucidation directly in reciprocal space. While its uses in the study of inorganic crystals, glasses, and nanomaterials have been recently highlighted, significant progress has also been made in its application to molecular materials such as carbons, pharmaceuticals, polymers, liquids, coordination compounds, composites, and more. Here, an overview of applications toward a wide variety of molecular compounds (organic and inorganic) and systems with molecular components is presented. We then present pedagogical descriptions and tips for further implementation. Successful utilization of the method requires an interdisciplinary consolidation of material preparation, high quality scattering experimentation, data processing, model formulation, and attentive scrutiny of the results. It is hoped that this article will provide a useful reference to practitioners for PDF applications in a wide realm of molecular sciences, and help new practitioners to get started with this technique.

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“…On the other hand, clear connections between ice IV and HDA have been reported [40,142], hence suggesting that the observation of partial interpenetrating network in HDL, while elusive, cannot be discarded. As a matter of fact, the network topology of liquid water has been inspected at both ambient conditions [143,144] and upon approaching the LLCP [136,[145][146][147][148], but the degree of interpenetration has not been investigated.…”

Section: Softness and Flexibilitymentioning

confidence: 99%

The physics of empty liquids: from patchy particles to water

Russo¹,

Leoni²,

Martelli³

et al. 2022

Rep. Prog. Phys.

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Empty liquids represent a wide class of materials whose constituents arrange in a random network through reversible bonds. Many key insights on the physical properties of empty liquids have originated almost independently from the study of colloidal patchy particles on one side, and a large body of theoretical and experimental research on water on the other side. Patchy particles represent a family of coarse-grained potentials that allows for a precise control of both the geometric and the energetic aspects of bonding, while water has arguably the most complex phase diagram of any pure substance, and a puzzling amorphous phase behavior. It was only recently that the exchange of ideas from both fields has made it possible to solve long-standing problems and shed new light on the behavior of empty liquids. Here we highlight the connections between patchy particles and water, focusing on the modelling principles that make an empty liquid behave like water, including the factors that control the appearance of thermodynamic and dynamic anomalies, the possibility of liquid-liquid phase transitions, and the crystallization of open crystalline structures.

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Network topology of deeply supercooled water

Cited by 8 publications

References 55 publications

Structural origin of the anomalous density maximum in silica and alkali silicate glasses

Structural origin of the anomalous density maximum in silica and alkali silicate glasses

Structural Analysis of Molecular Materials Using the Pair Distribution Function

The physics of empty liquids: from patchy particles to water

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