Computational Study of Excess Electron Mobility in High-Pressure Liquid Benzene

2016 ◽  
Vol 120 (16) ◽  
pp. 8490-8501 ◽  
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka ◽  
Toshiyuki Hirano ◽  
Fumitoshi Sato
Keyword(s):  
High Pressure ◽  
Electron Mobility ◽  
Computational Study ◽  
Excess Electron ◽  
Liquid Benzene

Computational study on electron mobility in liquid benzene

2016 ◽  
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka ◽  
Toshiyuki Hirano ◽  
Fumitoshi Sato
Keyword(s):  
Electron Mobility ◽  
Computational Study ◽  
Liquid Benzene

Excess electron mobility in hydrocarbon liquids at high pressure

1987 ◽  
Vol 91 (17) ◽  
pp. 4639-4643 ◽  
Author(s):  
Raul C. Munoz ◽  
Richard A. Holroyd ◽  
Kengo. Itoh ◽  
Kazumichi. Nakagawa ◽  
Masaru. Nishikawa ◽  
...  
Keyword(s):  
High Pressure ◽  
Electron Mobility ◽  
Excess Electron

scholarly journals Compressibility and Phase Stability of Iron-Rich Ankerite

Minerals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 607
Author(s):  
Raquel Chuliá-Jordán ◽  
David Santamaria-Perez ◽  
Javier Ruiz-Fuertes ◽  
Alberto Otero-de-la-Roza ◽  
Catalin Popescu
Keyword(s):  
High Pressure ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
High Pressure Phase ◽  
Stable Phase ◽  
Pressure Derivative ◽  
Reversible Phase Transition ◽  
Murnaghan Equation ◽  
Pressure Phase

The structure of the naturally occurring, iron-rich mineral Ca1.08(6)Mg0.24(2)Fe0.64(4)Mn0.04(1)(CO3)2 ankerite was studied in a joint experimental and computational study. Synchrotron X-ray powder diffraction measurements up to 20 GPa were complemented by density functional theory calculations. The rhombohedral ankerite structure is stable under compression up to 12 GPa. A third-order Birch–Murnaghan equation of state yields V0 = 328.2(3) Å3, bulk modulus B0 = 89(4) GPa, and its first-pressure derivative B’0 = 5.3(8)—values which are in good agreement with those obtained in our calculations for an ideal CaFe(CO3)2 ankerite composition. At 12 GPa, the iron-rich ankerite structure undergoes a reversible phase transition that could be a consequence of increasingly non-hydrostatic conditions above 10 GPa. The high-pressure phase could not be characterized. DFT calculations were used to explore the relative stability of several potential high-pressure phases (dolomite-II-, dolomite-III- and dolomite-V-type structures), and suggest that the dolomite-V phase is the thermodynamically stable phase above 5 GPa. A novel high-pressure polymorph more stable than the dolomite-III-type phase for ideal CaFe(CO3)2 ankerite was also proposed. This high-pressure phase consists of Fe and Ca atoms in sevenfold and ninefold coordination, respectively, while carbonate groups remain in a trigonal planar configuration. This phase could be a candidate structure for dense carbonates in other compositional systems.

High-Electron-Mobility Ge n-Channel Metal–Oxide–Semiconductor Field-Effect Transistors with High-Pressure Oxidized Y2O3

2011 ◽  
Vol 4 (6) ◽  
pp. 064201 ◽  
Author(s):  
Tomonori Nishimura ◽  
Choong Hyun Lee ◽  
Toshiyuki Tabata ◽  
Sheng Kai Wang ◽  
Kosuke Nagashio ◽  
...  
Keyword(s):  
High Pressure ◽  
Metal Oxide ◽  
Electron Mobility ◽  
Field Effect ◽  
Field Effect Transistors ◽  
Metal Oxide Semiconductor ◽  
Oxide Semiconductor ◽  
High Electron ◽  
High Electron Mobility

Computational Study of Fuel Injection in a Large-Bore Gas Engine

2003 ◽  
Author(s):  
Snehaunshu Chowdhury ◽  
Razi Nalim ◽  
Thomas M. Sine
Keyword(s):  
High Pressure ◽  
Fuel Injection ◽  
Computational Study ◽  
Turbulence Models ◽  
Fuel Flow ◽  
Air Mixing ◽  
Instantaneous Pressure ◽  
Combustion Processes ◽  
High Pressure Injection ◽  
Piston Position

Emission controls in stationary gas engines have required significant modifications to the fuel injection and combustion processes. One approach has been the use of high-pressure fuel injection to improve fuel-air mixing. The objective of this study is to simulate numerically the injection of gaseous fuel at high pressure in a large-bore two-stroke engine. Existing combustion chamber geometry is modeled together with proposed valve geometry. The StarCD® fluid dynamics code is used for the simulations, using appropriate turbulence models. High-pressure injection of up to 500 psig methane into cylinder air initially at 25 psig is simulated with the valve opened instantaneously and piston position frozen at the 60 degrees ABDC position. Fuel flow rate across the valve throat varies with the instantaneous pressure but attains a steady state in approximately 22 ms. As expected with the throat shape and pressures, the flow becomes supersonic past the choked valve gap, but returns to a subsonic state upon deflection by a shroud that successfully directs the flow more centrally. This indicates the need for careful shroud design to direct the flow without significant deceleration. Pressures below 300 psig were not effective with the proposed valve geometry. A persistent re-circulation zone is observed immediately below the valve, where it does not help promote mixing.

Measurements of electron mobility and longitudinal diffusion coefficient in high pressure xenon doped with hydrogen

2019 ◽  
Vol 58 (3) ◽  
pp. 038001
Author(s):  
Hiroki Kusano ◽  
Mitsuhiro Miyajima ◽  
Nobuyuki Hasebe ◽  
Valery V. Dmitrenko
Keyword(s):  
High Pressure ◽  
Diffusion Coefficient ◽  
Electron Mobility ◽  
Longitudinal Diffusion

scholarly journals A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals

Crystals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 81 ◽  
Author(s):  
Denis A. Rychkov
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Organic Compounds ◽  
Computational Study ◽  
Molecular Crystals ◽  
High Pressure Phase ◽  
Advantages And Disadvantages ◽  
High Pressure Phase Transition ◽  
Pressure Phase ◽  
Transition Studies

High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. The interconnection of experimental and computational methods is highlighted, showing the importance of energy calculations in this field. Based on our deep understanding of methods’ limitations, we suggested the most convenient scheme for the computational study of high-pressure crystal structure changes. Finally, challenges and possible ways for progress in high-pressure phase transitions research of organic compounds are briefly discussed.

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