Molecular characteristics of H<sub>2</sub>O in hydrate/ice/liquid water mixture

Li, Qibin; Tang, Qizhong; Peng, Tiefeng; Zhang, Xiaomin; Liu, Chao; Shi, Xiaoyang

doi:10.1142/s0217979215501854

Cited by 21 publications

(13 citation statements)

References 32 publications

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“…The first peak of the RDF is at 2.82 Å and the second peak is at 4.41 Å in both systems. The positions of the two peaks are in accordance with our previous study of liquid water [ 26 , 33 ]. Also, the RDFs indicate that water molecules at 300 K are in a denser state than those at 300–1000 K and 1000 K; the RDFs of 300–1000 K and 1000 K only have one peak which indicates that the water molecules are in gaseous form.…”

Section: Resultssupporting

confidence: 91%

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Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study

Xiao

Shi

et al. 2017

Nanomaterials

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To reveal the mechanism of energy storage in the water/graphene system and water/grapheme-oxide system, the processes of rapid evaporation of water molecules on the sheets of graphene and graphene-oxide are investigated by molecular dynamics simulations. The results show that both the water/graphene and water/grapheme-oxide systems can store more energy than the pure water system during evaporation. The hydroxyl groups on the surface of graphene-oxide are able to reduce the attractive interactions between water molecules and the sheet of graphene-oxide. Also, the radial distribution function of the oxygen atom indicates that the hydroxyl groups affect the arrangement of water molecules at the water/graphene-oxide interface. Therefore, the capacity of thermal energy storage of the water/graphene-oxide system is lower than that of the water/graphene system, because of less desorption energy at the water/graphene-oxide interface. Also, the evaporation rate of water molecules on the graphene-oxide sheet is slower than that on the graphene sheet. The Leidenfrost phenomenon can be observed during the evaporation process in the water/grapheme-oxide system.

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Section: Resultssupporting

confidence: 91%

“…Here, the processes of rapid evaporation of water molecules on the sheets of graphene and graphene-oxide are investigated by MD simulations [ 25 ]. The work is also expected to provide useful insights into the microstructures of water molecules [ 26 ].…”

Section: Introductionmentioning

confidence: 99%

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study

Xiao

Shi

et al. 2017

Nanomaterials

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“…The F3 order parameter of normal water is about 0.1, while the hydrate can form the saturated hydrogen bond with the oxygen atom in the ice system as well as the water molecule where the adjacent oxygen atom is located, and its F3 order parameter is 0. The program for computing F3 order parameter was verified with Li et al [42,43] works.…”

Section: Resultsmentioning

confidence: 89%

Molecular Simulation Study on the Microscopic Structure and Mechanical Property of Defect-Containing sI Methane Hydrate

Cai

Tang

Tian

et al. 2019

IJMS

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The study of changes in the related mechanical property and microscopic structure of methane hydrate during the decomposition process are of vital significance to its exploitation and comprehensive utilization. This paper had employed the molecular dynamics (MD) method to investigate the influence of defects on the microscopic structure and mechanical property of the sI methane hydrate system, and to discover the mechanical property for the defect-containing hydrate system to maintain its brittle materials. Moreover, the stress-strain curve of each system was analyzed, and it was discovered that the presence of certain defects in the methane hydrate could promote its mechanical property; however, the system mechanical property would be reduced when the defects had reached a certain degree (particle deletion rate of 9.02% in this study). Besides, the microscopic structures of the sI methane hydrate before and after failure were analyzed using the F3 order parameter value method, and it was found that the F3 order parameters near the crack would be subject to great fluctuations at the time of failure of the hydrate structure. The phenomenon and conclusions drawn in this study provide a basis for the study of the microscopic structure and mechanical characteristics of methane hydrate.

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“…The substrate in Figure 1 consists of 16,000 Cu atoms which is 20 × 20 × 10 unit cells. This system is adapted from solid-liquid interface model [20,22,23]. The atoms at bottom two layers of substrate are fixed.…”

Section: Preparation Of Cu/au Thin Films the Preparation Ofmentioning

confidence: 99%

Molecular Dynamics Simulation of Nanoindentation of Cu/Au Thin Films at Different Temperatures

Huang

et al. 2016

Journal of Nanomaterials

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Two methods, deposition method and ideal modeling based on lattice constant, are used to prepare three modulation periods’ (1.8 nm Cu/3.6 nm Au, 2.7 nm Cu/2.7 nm Au, and 3.6 nm Cu/1.8 nm Au) thin films for nanoindentation at different temperatures. The results show that the temperature will weaken the hardness of thin films. The deposition method and the formation of coherent interface will result in a lot of defects in thin films. These defects can reduce the residual stress in the thin films which is caused by the external force. The proposed system will provide potential benefits in designing the microstructures for thin films.

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Molecular characteristics of H₂O in hydrate/ice/liquid water mixture

Cited by 21 publications

References 32 publications

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study

Molecular Simulation Study on the Microscopic Structure and Mechanical Property of Defect-Containing sI Methane Hydrate

Molecular Dynamics Simulation of Nanoindentation of Cu/Au Thin Films at Different Temperatures

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Molecular characteristics of H2O in hydrate/ice/liquid water mixture

Cited by 21 publications

References 32 publications

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study

Molecular Simulation Study on the Microscopic Structure and Mechanical Property of Defect-Containing sI Methane Hydrate

Molecular Dynamics Simulation of Nanoindentation of Cu/Au Thin Films at Different Temperatures

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Molecular characteristics of H₂O in hydrate/ice/liquid water mixture