scholarly journals Volume analysis of supercooled water under high pressure

MRS Advances ◽  
2018 ◽  
Vol 3 (41) ◽  
pp. 2467-2478
Author(s):  
Solomon F. Duki ◽  
Mesfin Tsige
Keyword(s):  
High Pressure ◽  
Water Sample ◽  
High Pressures ◽  
Supercooled Water ◽  
Supercooled Liquid ◽  
Chem Phys ◽  
Bulk Water ◽  
Isothermal Compression ◽  
Emulsified Water ◽  
Dynamics Simulations

ABSTRACTMotivated by an experimental finding on the density of supercooled water at high pressure [O. Mishima, J. Chem. Phys. 133, 144503 (2010)] we performed atomistic molecular dynamics simulations study of bulk water in the isothermal-isobaric ensemble. Cooling and heating cycles at different isobars and isothermal compression at different temperatures are performed on the water sample with pressures that range from 0 to 1.0 GPa. The cooling simulations are done at temperatures that range from 40 K to 380 K using two different cooling rates, 10 K/ns and 10 K/5 ns. For the heating simulations we used the slowest heating rate (10 K/5 ns) by applying the same range of isobars. Our analysis of the variation of the volume of the bulk water sample with temperature at different pressures from both isobaric cooling/heating and isothermal compression cycles indicates a concave-downward curvature at high pressures that is consistent with the experiment for emulsified water. In particular, a strong concave down curvature is observed between the temperatures 180 K and 220 K. Below the glass transition temperature, which is around 180 K at 1GPa, the volume turns to concave upward curvature. No crystallization of the supercooled liquid state was observed below 180 K even after running the system for an additional microsecond.

scholarly journals Observation of methane filled hexagonal ice stable up to 150 GPa

2019 ◽  
Vol 116 (33) ◽  
pp. 16204-16209 ◽  
Author(s):  
Sofiane Schaack ◽  
Umbertoluca Ranieri ◽  
Philippe Depondt ◽  
Richard Gaal ◽  
Werner F. Kuhs ◽  
...  
Keyword(s):  
High Pressure ◽  
Methane Hydrate ◽  
Hydrophobic Interactions ◽  
Stability Limit ◽  
Chem Phys ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Phase ◽  
Hexagonal Ice ◽  
Transition Mechanism ◽  
Dynamics Simulations

Gas hydrates consist of hydrogen-bonded water frameworks enclosing guest gas molecules and have been the focus of intense research for almost 40 y, both for their fundamental role in the understanding of hydrophobic interactions and for gas storage and energy-related applications. The stable structure of methane hydrate above 2 GPa, where CH4 molecules are located within H2O or D2O channels, is referred to as methane hydrate III (MH-III). The stability limit of MH-III and the existence of a new high-pressure phase above 40 to 50 GPa, although recently conjectured, remain unsolved to date. We report evidence for a further high-pressure, room-temperature phase of the CH4–D2O hydrate, based on Raman spectroscopy in diamond anvil cell and ab initio molecular dynamics simulations including nuclear quantum effects. Our results reveal that a methane hydrate IV (MH-IV) structure, where the D2O network is isomorphic with ice Ih, forms at ∼40 GPa and remains stable up to 150 GPa at least. Our proposed MH-IV structure is fully consistent with previous unresolved X-ray diffraction patterns at 55 GPa [T. Tanaka et al., J. Chem. Phys. 139, 104701 (2013)]. The MH-III → MH-IV transition mechanism, as suggested by the simulations, is complex. The MH-IV structure, where methane molecules intercalate the tetrahedral network of hexagonal ice, represents the highest-pressure gas hydrate known up to now. Repulsive interactions between methane and water dominate at the very high pressure probed here and the tetrahedral topology outperforms other possible arrangements in terms of space filling.

Synthesis of a bulk amorphous alloy by consolidation of the melt-spun amorphous ribbons under high pressure

1998 ◽  
Vol 13 (3) ◽  
pp. 784-788 ◽  
Author(s):  
F. Zhou ◽  
X. H. Zhang ◽  
K. Lu
Keyword(s):  
High Pressure ◽  
Temperature Region ◽  
High Pressures ◽  
Supercooled Liquid ◽  
Onset Temperature ◽  
Bulk Amorphous Alloy ◽  
Amorphous Ribbons ◽  
Crystallization Onset Temperature ◽  
Melt Spun ◽  
Crystallization Onset

Based on the experimental observation that high pressure will considerably enhance the crystallization onset temperature of amorphous alloys, an attempt was made to consolidate the melt-spun amorphous ribbons into fully densed three-dimensional bulk amorphous materials under high pressures. An amorphous Ni69Cr7Fe2.5Si8B13.5 (at. %) alloy was used as a model material. Under a pressure of 1.5 GPa, the crystallization onset temperature was found to be increased by about 40 K, resulting in a widened supercooled liquid temperature region (about 68 K) beneath the onset of crystallization. The high pressure consolidation of the amorphous ribbons in this temperature region yielded bulk amorphous compacts with the same density of the melt-spun ribbons. This achievement was attributed to the significant homogeneous viscous flow of materials in the supercooled liquid state that could be maintained at higher temperatures during the high pressure compaction.

Simulations of Structural Transition of Ti75Al25 under High Pressure

2013 ◽  
Vol 401-403 ◽  
pp. 708-712
Author(s):  
Jian Hong Xia ◽  
Xue Mei Gao ◽  
Zheng Fu Cheng ◽  
Xu Yang Xiao
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Correlation Function ◽  
Structural Transition ◽  
High Pressures ◽  
Pair Correlation ◽  
Icosahedral Cluster ◽  
Glass Transformation ◽  
Icosahedral Clusters ◽  
Dynamics Simulations

The structural transitions of the rapidly cooled Ti75Al25under high pressures were studied by using molecular dynamics simulations. This work gives the structural properties, including the potential energy, pair-correlation function, Honeycutt-Andersen (HA) and Voronoi indices, and temperature dependence. Our results indicated that the liquid Ti75Al25was frozen into glass state at the temperature about 300 K under different pressures during the same quenching processes. With increasing of pressure, the glass transformation temperature (Tg) become high. The icosahedral and defect icosahedral clusters increase as the temperature decreases under different pressures. But the icosahedral cluster increases with the increasing pressure and defect icosahedral clusters keeps invariability at 300 K.

Peculiarities of high-pressure hydrogen adsorption on Pt catalyzed Cu-BTC metal–organic framework

2021 ◽  
Vol 23 (7) ◽  
pp. 4277-4286
Author(s):  
S. V. Chuvikov ◽  
E. A. Berdonosova ◽  
A. Krautsou ◽  
J. V. Kostina ◽  
V. V. Minin ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressures ◽  
Hydrogen Adsorption ◽  
Metal Organic Framework ◽  
Pt Catalyst ◽  
Metal Organic ◽  
Pt Catalyzed ◽  
Pressure Hydrogen ◽  
Organic Framework

Pt-Catalyst plays a key role in hydrogen adsorption by Cu-BTC at high pressures.

scholarly journals Crystal and electronic structure engineering of tin monoxide by external pressure

2021 ◽  
Author(s):  
Kun Li ◽  
Junjie Wang ◽  
Vladislav A. Blatov ◽  
Yutong Gong ◽  
Naoto Umezawa ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Band Gap ◽  
High Pressures ◽  
Low Pressure ◽  
Widespread Application ◽  
Space Group ◽  
Tin Monoxide ◽  
High Possibility ◽  
Pressure Phase

AbstractAlthough tin monoxide (SnO) is an interesting compound due to its p-type conductivity, a widespread application of SnO has been limited by its narrow band gap of 0.7 eV. In this work, we theoretically investigate the structural and electronic properties of several SnO phases under high pressures through employing van der Waals (vdW) functionals. Our calculations reveal that a metastable SnO (β-SnO), which possesses space group P21/c and a wide band gap of 1.9 eV, is more stable than α-SnO at pressures higher than 80 GPa. Moreover, a stable (space group P2/c) and a metastable (space group Pnma) phases of SnO appear at pressures higher than 120 GPa. Energy and topological analyses show that P2/c-SnO has a high possibility to directly transform to β-SnO at around 120 GPa. Our work also reveals that β-SnO is a necessary intermediate state between high-pressure phase Pnma-SnO and low-pressure phase α-SnO for the phase transition path Pnma-SnO →β-SnO → α-SnO. Two phase transition analyses indicate that there is a high possibility to synthesize β-SnO under high-pressure conditions and have it remain stable under normal pressure. Finally, our study reveals that the conductive property of β-SnO can be engineered in a low-pressure range (0–9 GPa) through a semiconductor-to-metal transition, while maintaining transparency in the visible light range.

scholarly journals The thermal conductivity of the Earth's core and implications for its thermal and compositional evolution

2020 ◽  
Author(s):  
Kenji Ohta ◽  
Kei Hirose
Keyword(s):  
Thermal Conductivity ◽  
High Pressure ◽  
Thermal History ◽  
Diamond Anvil Cell ◽  
High Pressures ◽  
Iron Alloys ◽  
Compositional Evolution ◽  
The Earth ◽  
Diamond Anvil ◽  
High Pressures And Temperatures

Abstract Precise determinations of the thermal conductivity of iron alloys at high pressures and temperatures are essential for understanding the thermal history and dynamics of the metallic cores of the Earth. We review relevant high-pressure experiments using a diamond-anvil cell and discuss implications of high core conductivity for its thermal and compositional evolution.

On the Negative Excess Isotherms for Methane Adsorption at High Pressure: Modeling and Experiment

SPE Journal ◽  
2019 ◽  
Vol 24 (06) ◽  
pp. 2504-2525 ◽  
Author(s):  
Jing Li ◽  
Keliu Wu ◽  
Zhangxin Chen ◽  
Kun Wang ◽  
Jia Luo ◽  
...  
Keyword(s):  
High Pressure ◽  
Mass Balance ◽  
High Pressures ◽  
Pore Wall ◽  
Void Volume ◽  
Excess Adsorption ◽  
Experimental Conditions ◽  
Accessible Volume ◽  
Adsorbed Phase

Summary An excess adsorption amount obtained in experiments is always determined by mass balance with a void volume measured by helium (He) –expansion tests. However, He, with a small kinetic diameter, can penetrate into narrow pores in porous media that are inaccessible to adsorbate gases [e.g., methane (CH4)]. Thus, the actual accessible volume for a specific adsorbate is always overestimated by an He–based void volume; such overestimation directly leads to errors in the determination of excess isotherms in the laboratory, such as “negative isotherms” for gas adsorption at high pressures, which further affects an accurate description of total gas in place (GIP) for shale–gas reservoirs. In this work, the mass balance for determining the adsorbed amount is rewritten, and two particular concepts, an “apparent excess adsorption” and an “actual excess adsorption,” are considered. Apparent adsorption is directly determined by an He–based volume, corresponding to the traditional treatment in experimental conditions, whereas actual adsorption is determined by an adsorbate–accessible volume, where pore–wall potential is always nonpositive (i.e., an attractive molecule/pore–wall interaction). Results show the following: The apparent excess isotherm determined by the He–based volume gradually becomes negative at high pressures, but the actual one determined by the adsorbate–accessible volume always remains positive.The negative adsorption phenomenon in the apparent excess isotherm is a result of the overestimation in the adsorbate–accessible volume, and a larger overestimation leads to an earlier appearance of this negative adsorption.The positive amount in the actual excess isotherm indicates that the adsorbed phase is always denser than the bulk gas because of the molecule/pore–wall attraction aiding the compression of the adsorbed molecules. Practically, an overestimation in pore volume (PV) is only 3.74% for our studied sample, but it leads to an underestimation reaching up to 22.1% in the actual excess amount at geologic conditions (i.e., approximately 47 MPa and approximately 384 K). Such an overestimation in PV also underestimates the proportions of the adsorbed–gas amount to the free–gas amount and to the total GIP. Therefore, our present work underlines the importance of a void volume in the determination of adsorption isotherms; moreover, we establish a path for a more–accurate evaluation of gas storage in geologic shale reservoirs with high pressure.

scholarly journals Gaseous combustion at high pressures. —Part X. The co-volume corrections, maximum temperatures and dissociation of steam and carbon dioxide in explosions

1928 ◽  
Vol 119 (782) ◽  
pp. 464-480
Keyword(s):  
Carbon Dioxide ◽  
High Pressure ◽  
Internal Energy ◽  
High Temperatures ◽  
High Pressures ◽  
Internal Combustion ◽  
Systematic Survey ◽  
Explosion Method ◽  
Maximum Temperatures ◽  
Very High

During the researches upon high-pressure explosions of carbonic oxide-air, hydrogen-air, etc., mixtures, which have been described in the previous papers of this series, a mass of data has been accumulated relating to the influence of density and temperature upon the internal energy of gases and the dissociation of steam and carbon dioxide. Some time ago, at Prof. Bone’s request, the author undertook a systematic survey of the data in question, and the present paper summarises some of the principal results thereof, which it is hoped will throw light upon problems interesting alike to chemists, physicists and internal-combustion engineers. The explosion method affords the only means known at present of determining the internal energies of gases at very high temperatures, and it has been used for this purpose for upwards of 50 years. Although by no means without difficulties, arising from uncertainties of some of the assumptions upon which it is based, yet, for want of a better, its results have been generally accepted as being at least provisionally valuable. Amongst the more recent investigations which have attracted attention in this connection should be mentioned those of Pier, Bjerrum, Siegel and Fenning, all of whom worked at low or medium pressures.

scholarly journals Annealing of Al-Zn-Mg-Cu Alloy at High Pressures: Evolution of Microstructure and the Corrosion Behavior

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 2076
Author(s):  
Chuanjun Suo ◽  
Pan Ma ◽  
Yandong Jia ◽  
Xiao Liu ◽  
Xuerong Shi ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressures ◽  
Electrochemical Impedance ◽  
Extrusion Direction ◽  
Corrosion Properties ◽  
Cu Alloy ◽  
The Matrix ◽  
Annealing Pressure ◽  
Corrosion Pits ◽  
Evolution Of Microstructure

Extruded Al-Zn-Mg-Cu alloy samples with grains aligned parallel to the extrusion direction were subjected to high-pressure annealing. The effects of annealing pressure on the microstructure, hardness, and corrosion properties (evaluated using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS)) were investigated. Phase analysis showed the presence of MgZn2 and α-Al phases, the MgZn2 phase dissolved into the matrix, and its amount decreased with the increasing annealing pressure. The recrystallization was inhibited, and the grains were refined, leading to an increase in the Vickers hardness with increasing the annealing pressure. The corrosion resistance was improved after high-pressure treatment, and a stable passivation layer was observed. Meanwhile, the number of corrosion pits and the width of corrosion cracks decreased in the high-pressure annealed samples.

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