Electron particle transport and turbulence studies in the T-10 tokamak

NASA Astrophysics Data System (ADS)

Vershkov, V. A.; Borisov, M. A.; Subbotin, G. F.; Shelukhin, D. A.; Dnestrovskii, Yu. N.; Danilov, A. V.; Cherkasov, S. V.; Gorbunov, E. P.; Sergeev, D. S.; Grashin, S. A.; Krylov, S. V.; Kuleshin, E. O.; Myalton, T. B.; Skosyrev, Yu. V.; Chistiakov, V. V.

2013-08-01

The goals of this paper are to compare the results of electron particle transport measurements in ohmic (OH) plasmas by means of a small perturbation technique, high-level gas puff and gas switch off, investigate the phenomenon of ‘density pump out’ during electron cyclotron resonance heating (ECRH) and to correlate density behaviour with turbulence. Two approaches for plasma particle transport studies were compared: the low perturbation technique of periodic puff (δn/ne = 0.3%) and strong density variations (δn/ne < 50%), including density ramp-up by gas puff and ramp-down with gas switch off. The model with constant in time diffusion coefficients and pinch velocities could describe the core density perturbations but failed at the edge. In the case of strong puff three stages were distinguished. Degraded energy confinement and, respectively, low turbulence frequencies were observed during density ramp-up and ramp-down, while enhanced confinement and higher turbulence frequencies were typical for the intermediate stage. Density profile variation during this intermediate phase could be described in the framework of the transport model with constant in time coefficients. The application of ECRH at the density ramp-up phase provided the possibility of postponing the ‘density pump out’. The increase in the low-frequency modes in turbulence spectra was observed at the ‘density pump out’ phase during central ECRH. Although the high- and low-frequency bands of turbulence spectra behaved as trapped electron mode and ion temperature gradient, respectively, they both rotated at the same angular velocity as a rigid body together with magnetohydrodynamic mode m/n = 2/1 and [E × B] plasma rotation.

Gas-phase chemistry in dense interstellar clouds including grain surface molecular depletion and desorption

NASA Technical Reports Server (NTRS)

Bergin, E. A.; Langer, W. D.; Goldsmith, P. F.

1995-01-01

We present time-dependent models of the chemical evolution of molecular clouds which include depletion of atoms and molecules onto grain surfaces and desorption, as well as gas-phase interactions. We have included three mechanisms to remove species from the grain mantles: thermal evaporation, cosmic-ray-induced heating, and photodesorption. A wide range of parameter space has been explored to examine the abundance of species present both on the grain mantles and in the gas phase as a function of both position in the cloud (visual extinction) and of evolutionary state (time). The dominant mechanism that removes molecules from the grain mantles is cosmic-ray desorption. At times greater than the depletion timescale, the abundances of some simple species agree with abundances observed in the cold dark cloud TMC-1. Even though cosmic-ray desorption preserves the gas-phase chemistry at late times, molecules do show significant depletions from the gas phase. Examination of the dependence of depletion as a function of density shows that when the density increases from 10(exp 3)/cc to 10(exp 5)/cc several species including HCO(+), HCN, and CN show gas-phase abundance reductions of over an order of magnitude. The CO: H2O ratio in the grain mantles for our standard model is on the order of 10:1, in reasonable agreement with observations of nonpolar CO ice features in rho Ophiuchus and Serpens. We have also examined the interdependence of CO depletion with the space density of molecular hydrogen and binding energy to the grain surface. We find that the observed depletion of CO in Taurus in inconsistent with CO bonding in an H2O rich mantle, in agreement with observations. We suggest that if interstellar grains consist of an outer layer of CO ice, then the binding energies for many species to the grain mantle may be lower than commonly used, and a significant portion of molecular material may be maintained in the gas phase.

Source characterization and exposure modeling of gas-phase polycyclic aromatic hydrocarbon (PAH) concentrations in Southern California

NASA Astrophysics Data System (ADS)

Masri, Shahir; Li, Lianfa; Dang, Andy; Chung, Judith H.; Chen, Jiu-Chiuan; Fan, Zhi-Hua (Tina); Wu, Jun

2018-03-01

Airborne exposures to polycyclic aromatic hydrocarbons (PAHs) are associated with adverse health outcomes. Because personal air measurements of PAHs are labor intensive and costly, spatial PAH exposure models are useful for epidemiological studies. However, few studies provide adequate spatial coverage to reflect intra-urban variability of ambient PAHs. In this study, we collected 39-40 weekly gas-phase PAH samples in southern California twice in summer and twice in winter, 2009, in order to characterize PAH source contributions and develop spatial models that can estimate gas-phase PAH concentrations at a high resolution. A spatial mixed regression model was constructed, including such variables as roadway, traffic, land-use, vegetation index, commercial cooking facilities, meteorology, and population density. Cross validation of the model resulted in an R2 of 0.66 for summer and 0.77 for winter. Results showed higher total PAH concentrations in winter. Pyrogenic sources, such as fossil fuels and diesel exhaust, were the most dominant contributors to total PAHs. PAH sources varied by season, with a higher fossil fuel and wood burning contribution in winter. Spatial autocorrelation accounted for a substantial amount of the variance in total PAH concentrations for both winter (56%) and summer (19%). In summer, other key variables explaining the variance included meteorological factors (9%), population density (15%), and roadway length (21%). In winter, the variance was also explained by traffic density (16%). In this study, source characterization confirmed the dominance of traffic and other fossil fuel sources to total measured gas-phase PAH concentrations while a spatial exposure model identified key predictors of PAH concentrations. Gas-phase PAH source characterization and exposure estimation is of high utility to epidemiologist and policy makers interested in understanding the health impacts of gas-phase PAHs and strategies to reduce emissions.

Source Characterization and Exposure Modeling of Gas-Phase Polycyclic Aromatic Hydrocarbon (PAH) Concentrations in Southern California.

PubMed

Masri, Shahir; Li, Lianfa; Dang, Andy; Chung, Judith H; Chen, Jiu-Chiuan; Fan, Zhi-Hua Tina; Wu, Jun

2018-03-01

Airborne exposures to polycyclic aromatic hydrocarbons (PAHs) are associated with adverse health outcomes. Because personal air measurements of PAHs are labor intensive and costly, spatial PAH exposure models are useful for epidemiological studies. However, few studies provide adequate spatial coverage to reflect intra-urban variability of ambient PAHs. In this study, we collected 39-40 weekly gas-phase PAH samples in southern California twice in summer and twice in winter, 2009, in order to characterize PAH source contributions and develop spatial models that can estimate gas-phase PAH concentrations at a high resolution. A spatial mixed regression model was constructed, including such variables as roadway, traffic, land-use, vegetation index, commercial cooking facilities, meteorology, and population density. Cross validation of the model resulted in an R 2 of 0.66 for summer and 0.77 for winter. Results showed higher total PAH concentrations in winter. Pyrogenic sources, such as fossil fuels and diesel exhaust, were the most dominant contributors to total PAHs. PAH sources varied by season, with a higher fossil fuel and wood burning contribution in winter. Spatial autocorrelation accounted for a substantial amount of the variance in total PAH concentrations for both winter (56%) and summer (19%). In summer, other key variables explaining the variance included meteorological factors (9%), population density (15%), and roadway length (21%). In winter, the variance was also explained by traffic density (16%). In this study, source characterization confirmed the dominance of traffic and other fossil fuel sources to total measured gas-phase PAH concentrations while a spatial exposure model identified key predictors of PAH concentrations. Gas-phase PAH source characterization and exposure estimation is of high utility to epidemiologist and policy makers interested in understanding the health impacts of gas-phase PAHs and strategies to reduce emissions.

Superfluid transition of homogeneous and trapped two-dimensional Bose gases.

PubMed

Holzmann, Markus; Baym, Gordon; Blaizot, Jean-Paul; Laloë, Franck

2007-01-30

Current experiments on atomic gases in highly anisotropic traps present the opportunity to study in detail the low temperature phases of two-dimensional inhomogeneous systems. Although, in an ideal gas, the trapping potential favors Bose-Einstein condensation at finite temperature, interactions tend to destabilize the condensate, leading to a superfluid Kosterlitz-Thouless-Berezinskii phase with a finite superfluid mass density but no long-range order, as in homogeneous fluids. The transition in homogeneous systems is conveniently described in terms of dissociation of topological defects (vortex-antivortex pairs). However, trapped two-dimensional gases are more directly approached by generalizing the microscopic theory of the homogeneous gas. In this paper, we first derive, via a diagrammatic expansion, the scaling structure near the phase transition in a homogeneous system, and then study the effects of a trapping potential in the local density approximation. We find that a weakly interacting trapped gas undergoes a Kosterlitz-Thouless-Berezinskii transition from the normal state at a temperature slightly below the Bose-Einstein transition temperature of the ideal gas. The characteristic finite superfluid mass density of a homogeneous system just below the transition becomes strongly suppressed in a trapped gas.

Surface chemistry in photodissociation regions

NASA Astrophysics Data System (ADS)

Esplugues, G. B.; Cazaux, S.; Meijerink, R.; Spaans, M.; Caselli, P.

2016-06-01

Context. The presence of dust can strongly affect the chemical composition of the interstellar medium. We model the chemistry in photodissociation regions (PDRs) using both gas-phase and dust-phase chemical reactions. Aims: Our aim is to determine the chemical compositions of the interstellar medium (gas/dust/ice) in regions with distinct (molecular) gas densities that are exposed to radiation fields with different intensities. Methods: We have significantly improved the Meijerink PDR code by including 3050 new gas-phase chemical reactions and also by implementing surface chemistry. In particular, we have included 117 chemical reactions occurring on grain surfaces covering different processes, such as adsorption, thermal desorption, chemical desorption, two-body reactions, photo processes, and cosmic-ray processes on dust grains. Results: We obtain abundances for different gas and solid species as a function of visual extinction, depending on the density and radiation field. We also analyse the rates of the formation of CO2 and H2O ices in different environments. In addition, we study how chemistry is affected by the presence/absence of ice mantles (bare dust or icy dust) and the impact of considering different desorption probabilities. Conclusions: The type of substrate (bare dust or icy dust) and the probability of desorption can significantly alter the chemistry occurring on grain surfaces, leading to differences of several orders of magnitude in the abundances of gas-phase species, such as CO, H2CO, and CH3OH. The type of substrate, together with the density and intensity of the radiation field, also determine the threshold extinction to form ices of CO2 and H2O. We also conclude that H2CO and CH3OH are mainly released into the gas phase of low, far-ultraviolet illuminated PDRs through chemical desorption upon two-body surface reactions, rather than through photodesorption.

OT2_dlis_3: Ammonia as a Tracer of the Earliest Stages of Star Formation

NASA Astrophysics Data System (ADS)

Lis, D.

2011-09-01

Stars form in molecular cloud cores, cold and dense regions enshrouded by dust. The initiation of this process is among the least understood steps of star formation. High!resolution heterodyne spectroscopy provides invaluable information about the physical conditions (density, temperature), kinematics (infall, outflows), and chemistry of these regions. Classical molecular tracers, such CO, CS, and many other abundant gas!phase species, have been shown to freeze out onto dust grain mantles in pre!stellar cores. However, N!bearing species, in particular ammonia, are much less affected by depletion and are observed to stay in the gas phase at densities in excess of 1e6 cm!3. The molecular freeze!out has important consequences for the chemistry of dense gas. In particular, the depletion of abundant gas!phase species with heavy atoms drives up abundances of deuterated H3+ isotopologues, which in turn results in spectacular deuteration levels of molecules that do remain in the gas phase. Consequently, lines of deuterated N!bearing species, in particular the fundamental lines of ammonia isotopologues, having very high critical densities, are optimum tracers of innermost regions of dense cores. We propose to study the morphology, density structure and kinematics of cold and dense cloud cores, by mapping the spatial distribution of ammonia isotopologues in isolated dense pre!stellar cores using Herschel/HIFI. These observations provide optimum probes of the onset of star formation, as well as the physical processes that control gas!grain interaction, freeze!out, mantle ejection and deuteration. The sensitive, high!resolution spectra acquired within this program will be analyzed using sophisticated radiative transfer models and compared with outputs of state!of!the!art 3D MHD simulations and chemical models developed by the members of our team.

Density-driven transport of gas phase chemicals in unsaturated soils

NASA Astrophysics Data System (ADS)

Fen, Chiu-Shia; Sun, Yong-tai; Cheng, Yuen; Chen, Yuanchin; Yang, Whaiwan; Pan, Changtai

2018-01-01

Variations of gas phase density are responsible for advective and diffusive transports of organic vapors in unsaturated soils. Laboratory experiments were conducted to explore dense gas transport (sulfur hexafluoride, SF6) from different source densities through a nitrogen gas-dry soil column. Gas pressures and SF6 densities at transient state were measured along the soil column for three transport configurations (horizontal, vertically upward and vertically downward transport). These measurements and others reported in the literature were compared with simulation results obtained from two models based on different diffusion approaches: the dusty gas model (DGM) equations and a Fickian-type molar fraction-based diffusion expression. The results show that the DGM and Fickian-based models predicted similar dense gas density profiles which matched the measured data well for horizontal transport of dense gas at low to high source densities, despite the pressure variations predicted in the soil column were opposite to the measurements. The pressure evolutions predicted by both models were in trend similar to the measured ones for vertical transport of dense gas. However, differences between the dense gas densities predicted by the DGM and Fickian-based models were discernible for vertically upward transport of dense gas even at low source densities, as the DGM-based predictions matched the measured data better than the Fickian results did. For vertically downward transport, the dense gas densities predicted by both models were not greatly different from our experimental measurements, but substantially greater than the observations obtained from the literature, especially at high source densities. Further research will be necessary for exploring factors affecting downward transport of dense gas in soil columns. Use of the measured data to compute flux components of SF6 showed that the magnitudes of diffusive flux component based on the Fickian-type diffusion expressions in terms of molar concentration, molar fraction and mass density fraction gradient were almost the same. However, they were greater than the result computed with the mass fraction gradient for > 24% and the DGM-based result for more than one time. As a consequence, the DGM-based total flux of SF6 was in magnitude greatly less than the Fickian result not only for horizontal transport (diffusion-dominating) but also for vertical transport (advection and diffusion) of dense gas. Particularly, the Fickian-based total flux was more than two times in magnitude as much as the DGM result for vertically upward transport of dense gas.

Effect of initial densities in the lattice Boltzmann model for non-ideal fluid with curved interface

NASA Astrophysics Data System (ADS)

Gong, Jiaming; Oshima, Nobuyuki

2017-06-01

The effect of initial densities in a free energy based two-phase-flow lattice Boltzmann method for non-ideal fluids with a curved interface was investigated in the present work. To investigate this effect, the initial densities in the liquid and gas phases coming from the saturation points and the equilibrium state were adopted in the simulation of a static droplet in an open and a closed system. For the purpose of simplicity and easier comparison, the closed system is fabricated by the implementation of the periodic boundary condition at the inlet and outlet of a gas channel, and the open system is fabricated by the implementation of a constant flux boundary condition at the inlet and a free-out boundary condition at the outlet of the same gas channel. By comparing the simulation results from the two types of initial densities in the open and closed systems, it is proven that the commonly used saturation initial densities setting is the reason for droplet mass and volume variation which occurred in the simulation, particularly in the open system with a constant flux boundary condition. Such problems are believed to come from the curvature effect of the surface tension and can be greatly reduced by adopting the initial densities in the two phases from equilibrium state.

Microscopic aspects of wetting using classical density functional theory

NASA Astrophysics Data System (ADS)

Yatsyshin, P.; Durán-Olivencia, M.-A.; Kalliadasis, S.

2018-07-01

Wetting is a rather efficient mechanism for nucleation of a phase (typically liquid) on the interface between two other phases (typically solid and gas). In many experimentally accessible cases of wetting, the interplay between the substrate structure, and the fluid–fluid and fluid–substrate intermolecular interactions brings about an entire ‘zoo’ of possible fluid configurations, such as liquid films with a thickness of a few nanometers, liquid nanodrops and liquid bridges. These fluid configurations are often associated with phase transitions occurring at the solid–gas interface and at lengths of just several molecular diameters away from the substrate. In this special issue article, we demonstrate how a fully microscopic classical density-functional framework can be applied to the efficient, rational and systematic exploration of the rich phase space of wetting phenomena. We consider a number of model prototype systems such as wetting on a planar wall, a chemically patterned wall and a wedge. Through density-functional computations we demonstrate that for these simply structured substrates the behaviour of the solid–gas interface is already highly complex and non-trivial.

A New Approach to Modeling Densities and Equilibria of Ice and Gas Hydrate Phases

NASA Astrophysics Data System (ADS)

Zyvoloski, G.; Lucia, A.; Lewis, K. C.

2011-12-01

The Gibbs-Helmholtz Constrained (GHC) equation is a new cubic equation of state that was recently derived by Lucia (2010) and Lucia et al. (2011) by constraining the energy parameter in the Soave form of the Redlich-Kwong equation to satisfy the Gibbs-Helmholtz equation. The key attributes of the GHC equation are: 1) It is a multi-scale equation because it uses the internal energy of departure, UD, as a natural bridge between the molecular and bulk phase length scales. 2) It does not require acentric factors, volume translation, regression of parameters to experimental data, binary (kij) interaction parameters, or other forms of empirical correlations. 3) It is a predictive equation of state because it uses a database of values of UD determined from NTP Monte Carlo simulations. 4) It can readily account for differences in molecular size and shape. 5) It has been successfully applied to non-electrolyte mixtures as well as weak and strong aqueous electrolyte mixtures over wide ranges of temperature, pressure and composition to predict liquid density and phase equilibrium with up to four phases. 6) It has been extensively validated with experimental data. 7) The AAD% error between predicted and experimental liquid density is 1% while the AAD% error in phase equilibrium predictions is 2.5%. 8) It has been used successfully within the subsurface flow simulation program FEHM. In this work we describe recent extensions of the multi-scale predictive GHC equation to modeling the phase densities and equilibrium behavior of hexagonal ice and gas hydrates. In particular, we show that radial distribution functions, which can be determined by NTP Monte Carlo simulations, can be used to establish correct standard state fugacities of 1h ice and gas hydrates. From this, it is straightforward to determine both the phase density of ice or gas hydrates as well as any equilibrium involving ice and/or hydrate phases. A number of numerical results for mixtures of N2, O2, CH4, CO2, water, and NaCl in permafrost conditions are presented to illustrate the predictive capabilities of the multi-scale GHC equation. In particular, we show that the GHC equation correctly predicts 1) The density of 1h ice and methane hydrate to within 1%. 2) The melting curve for hexagonal ice. 3) The hydrate-gas phase co-existence curve. 4) Various phase equilibrium involving ice and hydrate phases. We also show that the GHC equation approach can be readily incorporated into subsurface flow simulation programs like FEHM to predict the behavior of permafrost and other reservoirs where ice and/or hydrates are present. Many geometric illustrations are used to elucidate key concepts. References A. Lucia, A Multi-Scale Gibbs Helmholtz Constrained Cubic Equation of State. J. Thermodynamics: Special Issue on Advances in Gas Hydrate Thermodynamics and Transport Properties. Available on-line [doi:10.1155/2010/238365]. A. Lucia, B.M. Bonk, A. Roy and R.R. Waterman, A Multi-Scale Framework for Multi-Phase Equilibrium Flash. Comput. Chem. Engng. In press.

Radioisotope measurements of the liquid-gas flow in the horizontal pipeline using phase method

NASA Astrophysics Data System (ADS)

Hanus, Robert; Zych, Marcin; Jaszczur, Marek; Petryka, Leszek; Świsulski, Dariusz

2018-06-01

The paper presents application of the gamma-absorption method to a two-phase liquid-gas flow investigation in a horizontal pipeline. The water-air mixture was examined by a set of two Am-241 radioactive sources and two NaI(Tl) scintillation probes. For analysis of the electrical signals obtained from detectors the cross-spectral density function (CSDF) was applied. Results of the gas phase average velocity measurements for CSDF were compared with results obtained by application of the classical cross-correlation function (CCF). It was found that the combined uncertainties of the gas-phase velocity in the presented experiments did not exceed 1.6% for CSDF method and 5.5% for CCF.

A Monte Carlo Sensitivity Analysis of CF2 and CF Radical Densities in a c-C4F8 Plasma

NASA Technical Reports Server (NTRS)

Bose, Deepak; Rauf, Shahid; Hash, D. B.; Govindan, T. R.; Meyyappan, M.

2004-01-01

A Monte Carlo sensitivity analysis is used to build a plasma chemistry model for octacyclofluorobutane (c-C4F8) which is commonly used in dielectric etch. Experimental data are used both quantitatively and quantitatively to analyze the gas phase and gas surface reactions for neutral radical chemistry. The sensitivity data of the resulting model identifies a few critical gas phase and surface aided reactions that account for most of the uncertainty in the CF2 and CF radical densities. Electron impact dissociation of small radicals (CF2 and CF) and their surface recombination reactions are found to be the rate-limiting steps in the neutral radical chemistry. The relative rates for these electron impact dissociation and surface recombination reactions are also suggested. The resulting mechanism is able to explain the measurements of CF2 and CF densities available in the literature and also their hollow spatial density profiles.

Design of compact dispersion interferometer with a high efficiency nonlinear crystal and a low power CO2 laser

NASA Astrophysics Data System (ADS)

Akiyama, T.; Yoshimura, S.; Tomita, K.; Shirai, N.; Murakami, T.; Urabe, K.

2017-12-01

When the electron density of a plasma generated in high pressure environment is measured by a conventional interferometer, the phase shifts due to changes of the neutral gas density cause significant measurement errors. A dispersion interferometer, which measures the phase shift that arises from dispersion of medium between the fundamental and the second harmonic wavelengths of laser light, can suppress the measured phase shift due to the variations of neutral gas density. In recent years, the CO2 laser dispersion interferometer has been applied to the atmospheric pressure plasmas and its feasibility has been demonstrated. By combining a low power laser and a high efficiency nonlinear crystal for the second harmonic component generation, a compact dispersion interferometer can be designed. The optical design and preliminary experiments are conducted.

Feeding the fire: tracing the mass-loading of 107 K galactic outflows with O VI absorption

NASA Astrophysics Data System (ADS)

Chisholm, J.; Bordoloi, R.; Rigby, J. R.; Bayliss, M.

2018-02-01

Galactic outflows regulate the amount of gas galaxies convert into stars. However, it is difficult to measure the mass outflows remove because they span a large range of temperatures and phases. Here, we study the rest-frame ultraviolet spectrum of a lensed galaxy at z ˜ 2.9 with prominent interstellar absorption lines from O I, tracing neutral gas, up to O VI, tracing transitional phase gas. The O VI profile mimics weak low-ionization profiles at low velocities, and strong saturated profiles at high velocities. These trends indicate that O VI gas is co-spatial with the low-ionization gas. Further, at velocities blueward of -200 km s-1 the column density of the low-ionization outflow rapidly drops while the O VI column density rises, suggesting that O VI is created as the low-ionization gas is destroyed. Photoionization models do not reproduce the observed O VI, but adequately match the low-ionization gas, indicating that the phases have different formation mechanisms. Photoionized outflows are more massive than O VI outflows for most of the observed velocities, although the O VI mass outflow rate exceeds the photoionized outflow at velocities above the galaxy's escape velocity. Therefore, most gas capable of escaping the galaxy is in a hot outflow phase. We suggest that the O VI absorption is a temporary by-product of conduction transferring mass from the photoionized phase to an unobserved hot wind, and discuss how this mass-loading impacts the observed circum-galactic medium.

Density functional theory of gas-liquid phase separation in dilute binary mixtures

NASA Astrophysics Data System (ADS)

Okamoto, Ryuichi; Onuki, Akira

2016-06-01

We examine statics and dynamics of phase-separated states of dilute binary mixtures using density functional theory. In our systems, the difference of the solvation chemical potential between liquid and gas Δ {μ\\text{s}} (the Gibbs energy of transfer) is considerably larger than the thermal energy {{k}\\text{B}}T for each solute particle and the attractive interaction among the solute particles is weaker than that among the solvent particles. In these conditions, the saturated vapor pressure increases by {{k}\\text{B}}Tn2\\ell\\exp ≤ft(Δ {μ\\text{s}}/{{k}\\text{B}}T\\right) , where n2\\ell is the solute density added in liquid. For \\exp ≤ft(Δ {μ\\text{s}}/{{k}\\text{B}}T\\right)\\gg 1 , phase separation is induced at low solute densities in liquid and the new phase remains in gaseous states, even when the liquid pressure is outside the coexistence curve of the solvent. This explains the widely observed formation of stable nanobubbles in ambient water with a dissolved gas. We calculate the density and stress profiles across planar and spherical interfaces, where the surface tension decreases with increasing interfacial solute adsorption. We realize stable solute-rich bubbles with radius about 30 nm, which minimize the free energy functional. We then study dynamics around such a bubble after a decompression of the surrounding liquid, where the bubble undergoes a damped oscillation. In addition, we present some exact and approximate expressions for the surface tension and the interfacial stress tensor.

WE-FG-206-07: Assessing the Lung Function of Patients with Non-Small Cell Lung Cancer Using Hyperpolarized Xenon-129 Dissolved-Phase MRI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qing, K; Mugler, J; Chen, Q

Purpose: Hyperpolarized xenon-129 dissolved-phase MRI is the first imaging technique that allows 3-dimensional regional mapping of ventilation and gas uptake by tissue and blood the in human lung. Multiple outcome measures can be produced from this method. Existing studies in subjects with major lung diseases compared to healthy controls demonstrated high sensitivities of this method to pulmonary physiological factors including ventilation, alveolar tissue density, surface-to-volume ratio, pulmonary perfusion and gas-blood barrier thickness. The purpose of this study is to evaluate the utility of this new imaging tool to assess the lung function in patients with non-small cell lung cancer (NSCLC).more » Methods: Ten healthy controls (age: 63±10) and five patients (age: 62±13) with NSCLC underwent the xenon-129 dissolved-phase MRI, pulmonary function test (PFT) and CT for clinical purpose. Three outcome measures were produced from xenon-129 dissolved-phase MRI, including ventilation defect fraction (Vdef%) reflecting the airflow obstruction, tissue-to-gas ratio reflecting lung tissue density, and RBC-to-tissue ratio reflecting pulmonary perfusion and gas exchange. Results: Compared to healthy controls, patients with NSCLC showed more ventilation defects (NSCLC: 22±6%; control: 40±18%; P=0.01), lower tissue-to-gas (NSCLC: 0.82±0.31%; control: 1.07±0.13%; P=0.05) and RBC-to-tissue ratios (NSCLC: 0.82±0.31%; control: 1.07±0.13%; P=0.01). Maps for ventilation and gas uptake by tissue and blood were highly heterogeneous in the lungs of patients. Vdef% and RBC-to-tissue ratios in all 15 subjects correlated with corresponding global lung functional measures from PFT: FEV1/FVC (R=−0.91, P<0.001) and DLCO % predicted (R=0.54, P=0.03), respectively. The tissue-to-gas ratios correlated with tissue density (HU) measured by CT (R=0.88, P<0.001). Conclusion: With the unique ability to provide detailed information about lung function including ventilation, tissue density, perfusion and gas exchange with 3D resolution, hyperpolarized xenon-129 dissolved-phase MRI has high potential to be used as an important reference for radiotherapy treatment planning and for evaluating the side effects of the treatment. Receive research support and funding from Siemens.« less

Numerical simulation of the distribution of individual gas bubbles in shaped sapphire crystals

NASA Astrophysics Data System (ADS)

Borodin, A. V.; Borodin, V. A.

2017-11-01

The simulation of the effective density of individual gas bubbles in a two-phase melt, consisting of a liquid and gas bubbles, is performed using the virtual model of the thermal unit. Based on the studies, for the first time the theoretically and experimentally grounded mechanism of individual gas bubbles formation in shaped sapphire is proposed. It is shown that the change of the melt flow pattern in crucible affects greatly the bubble density at the crystallization front, and in the crystal. The obtained results allowed reducing the number of individual gas bubbles in sapphire sheets.

Charge-induced geometrical reorganization of DNA oligonucleotides studied by tandem mass spectrometry and ion mobility.

PubMed

Ickert, Stefanie; Hofmann, Johanna; Riedel, Jens; Beck, Sebastian; Pagel, Kevin; Linscheid, Michael W

2018-04-01

Mass spectrometry is applied as a tool for the elucidation of molecular structures. This premises that gas-phase structures reflect the original geometry of the analytes, while it requires a thorough understanding and investigation of the forces controlling and affecting the gas-phase structures. However, only little is known about conformational changes of oligonucleotides in the gas phase. In this study, a series of multiply charged DNA oligonucleotides (n = 15-40) has been subjected to a comprehensive tandem mass spectrometric study to unravel transitions between different ionic gas-phase structures. The nucleobase sequence and the chain length were varied to gain insights into their influence on the geometrical oligonucleotide organization. Altogether, 23 oligonucleotides were analyzed using collision-induced fragmentation. All sequences showed comparable correlation regarding the characteristic collision energy. This value that is also a measure for stability, strongly correlates with the net charge density of the precursor ions. With decreasing charge of the oligonucleotides, an increase in the fragmentation energy was observed. At a distinct charge density, a deviation from linearity was observed for all studied species, indicating a structural reorganization. To corroborate the proposed geometrical change, collisional cross-sections of the oligonucleotides at different charge states were determined using ion mobility-mass spectrometry. The results clearly indicate that an increase in charge density and thus Coulomb repulsion results in the transition from a folded, compact form to elongated structures of the precursor ions. Our data show this structural transition to depend mainly on the charge density, whereas sequence and size do not have an influence.

Extended Bose-Hubbard model with dipolar and contact interactions

NASA Astrophysics Data System (ADS)

Biedroń, Krzysztof; Łącki, Mateusz; Zakrzewski, Jakub

2018-06-01

We study the phase diagram of the one-dimensional boson gas trapped inside an optical lattice with contact and dipolar interaction, taking into account next-nearest terms for both tunneling and interaction. Using the density-matrix renormalization group, we calculate how the locations of phase transitions change with increasing dipolar interaction strength for average density ρ =1 . Furthermore, we show the emergence of pair-correlated phases for a large dipolar interaction strength and ρ ≥2 , including a supersolid phase with an incommensurate density wave ordering manifesting the corresponding spontaneous breaking of the translational symmetry.

Particle transport characteristics of the RT-1 magnetospheric plasma using gas-puffing modulation technique

NASA Astrophysics Data System (ADS)

Kenmochi, Naoki; Nishiura, Masaki; Yoshida, Zensho; Sugata, Tetsuya; Nakamura, Kaori; Katsura, Shotaro

2017-10-01

The Ring Trap 1 (RT-1) device creates a laboratory magnetosphere that is realized by a levitated superconducting ring magnet in vacuum. The RT-1 experiment has demonstrated the self-organization of a plasma clump with a steep density gradient; a peaked density distribution is spontaneously created through `inward diffusion'. In order to evaluate particle transport characteristics in the RT-1 magnetospheric plasmas which cause these inward diffusion, density modulation experiments were performed in the RT-1. Density modulation is a powerful method for estimating a diffusion coefficient D and a convection velocity V by puffing a periodic neutral gas. The gas puff modulation causes the change in the electron density measured by two chords of microwave interferometer (the radial positions r = 60 and 70 cm, vertical chord). In the case of 2 Hz gas puff modulation, the phase delay and the modulation-amplitude decay at the chord r = 60 cm are obtained with 15 degree and 0.8, respectively, with respect to the phase and the amplitude at r = 70 cm. The particle balance equations are solved on the assumption of profile shapes for D to evaluate D, V and particle source rate. The result suggests the inward convection in high beta magnetospheric plasmas.

Distortion of liquid film discharging from twin-fluid atomizer

NASA Astrophysics Data System (ADS)

Mehring, C.; Sirignano, W. A.

2001-11-01

The nonlinear distortion and disintegration of a thin liquid film exiting from a two-dimensional twin-fluid atomizer is analyzed numerically. Pulsed gas jets impacting on both sides of the discharging liquid film at the atomizer exit generate dilational and/or sinuous deformations of the film. Both liquid phase and gas phase are inviscid and incompressible. For the liquid phase the so-called long-wavelength approximation is employed yielding a system of unsteady one-dimensional equations for the planar film. Solution of Laplace's equation for the velocity potential yields the gas-phase velocity field on both sides of the liquid stream. Coupling between both phases is described through kinematic and dynamic boundary conditions at the phase interfaces, and includes the solution of the unsteady Bernoulli equation to determine the gas-phase pressure along the interfaces. Both gas- and liquid-phase equations are solved simultaneously. Solution of Laplace's equation for the gas streams is obtained by means of a boundary-element method. Numerical solutions for the liquid phase use the Lax-Wendroff method with Richtmyer splitting. Sheet distortion resulting from the stagnation pressure of the impacting gas jets and subsequent disturbance amplification due to Kelvin-Helmholtz effects are studied for various combinations of gas-pulse timing, gas-jet impact angles, gas-to-liquid-density ratio, liquid-phase Weber number and gas-jet-to-liquid-jet-momentum ratio. Dilational and sinuous oscillations of the liquid are examined and film pinch-off is predicted.

Photoelectron Spectroscopy of Free Polyoxoanions Mo6O19 2- and W6O19 2- in the Gas Phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Infante, Ivan A.; Visscher, Lucas; Wang, Xue B.

2004-09-22

Two doubly charged polyoxoanions, Mo6O19 2- and W6O19 2-, were observed in the gas phase using electrospray ionization. Their electronic structures were investigated using photoelectron spectroscopy and quasi-relativistic density functional calculations. Each dianion was found to be highly stable despite the presence of strong intramolecular coulomb repulsion, estimated to be about 2 eV for each system. The valence detachment features were all shown to originate from electronic excitations involving oxygen lone-pair type orbitals. Their observed energies were in excellent agreement with the theoretical vertical detachment energies calculated using time-dependent density functional theory. Despite being multiply charged, polyoxometalate oxide clusters canmore » be studied in the gas phase, providing the opportunity for detailed benchmark theoretical studies on the electronic structures of these important transition-metal oxide systems.« less

Constant volume gas cell optical phase-shifter

DOEpatents

Phillion, Donald W.

2002-01-01

A constant volume gas cell optical phase-shifter, particularly applicable for phase-shifting interferometry, contains a sealed volume of atmospheric gas at a pressure somewhat different than atmospheric. An optical window is present at each end of the cell, and as the length of the cell is changed, the optical path length of a laser beam traversing the cell changes. The cell comprises movable coaxial tubes with seals and a volume equalizing opening. Because the cell is constant volume, the pressure, temperature, and density of the contained gas do not change as the cell changes length. This produces an exactly linear relationship between the change in the length of the gas cell and the change in optical phase of the laser beam traversing it. Because the refractive index difference between the gas inside and the atmosphere outside is very much the same, a large motion must be made to change the optical phase by the small fraction of a wavelength that is required by phase-shifting interferometry for its phase step. This motion can be made to great fractional accuracy.

Effects of solvent density on retention in gas-liquid chromatography. I. Alkanes solutes in polyethylene glycol stationary phases.

PubMed

González, F R; Pérez-Parajón, J; García-Domínguez, J A

2002-04-12

Gas-liquid chromatographic columns were prepared coating silica capillaries with poly(oxyethylene) polymers of different molecular mass distributions, in the range of low number-average molar masses, where the density still varies significantly. A novel, high-temperature, rapid evaporation method was developed and applied to the static coating of the low-molecular-mass stationary phases. The analysis of alkanes retention data from these columns reveals that the dependence of the partition coefficient with the solvent macroscopic density is mainly due to a variation of entropy. Enthalpies of solute transfer contribute poorly to the observed variations of retention. Since the alkanes solubility diminishes with the increasing solvent density, and this variation is weakly dependent with temperature, it is concluded that the decrease of free-volume in the liquid is responsible for this behavior.

Approximating the nonlinear density dependence of electron transport coefficients and scattering rates across the gas-liquid interface

NASA Astrophysics Data System (ADS)

Garland, N. A.; Boyle, G. J.; Cocks, D. G.; White, R. D.

2018-02-01

This study reviews the neutral density dependence of electron transport in gases and liquids and develops a method to determine the nonlinear medium density dependence of electron transport coefficients and scattering rates required for modeling transport in the vicinity of gas-liquid interfaces. The method has its foundations in Blanc’s law for gas-mixtures and adapts the theory of Garland et al (2017 Plasma Sources Sci. Technol. 26) to extract electron transport data across the gas-liquid transition region using known data from the gas and liquid phases only. The method is systematically benchmarked against multi-term Boltzmann equation solutions for Percus-Yevick model liquids. Application to atomic liquids highlights the utility and accuracy of the derived method.

Thermodynamics of an Attractive 2D Fermi Gas

NASA Astrophysics Data System (ADS)

Fenech, K.; Dyke, P.; Peppler, T.; Lingham, M. G.; Hoinka, S.; Hu, H.; Vale, C. J.

2016-01-01

Thermodynamic properties of matter are conveniently expressed as functional relations between variables known as equations of state. Here we experimentally determine the compressibility, density, and pressure equations of state for an attractive 2D Fermi gas in the normal phase as a function of temperature and interaction strength. In 2D, interacting gases exhibit qualitatively different features to those found in 3D. This is evident in the normalized density equation of state, which peaks at intermediate densities corresponding to the crossover from classical to quantum behavior.

Thermochemistry analyses for transformation of C6 glucose compound into C9, C12 and C15 alkanes using density functional theory

NASA Astrophysics Data System (ADS)

Verma, Anand Mohan; Kishore, Nanda

2017-02-01

The hydrolysis of cellulose fraction of biomass yields C6 glucose which further can be transformed into long-chain hydrocarbons by C-C coupling. In this study, C6 glucose is transformed into three chain alkanes, namely, C9, C12 and C15 using C-C coupling reactions under the gas and aqueous phase milieus. The geometry optimisation and vibrational frequency calculations are carried out at well-known hybrid-GGA functional, B3LYP with the basis set of 6-31+g(d,p) under the density functional theory framework. The single point energetics are calculated at M05-2X/6-311+g(3df,2p) level of theory. All thermochemical properties are calculated over a wide range of temperature between 300 and 900 K at an interval of 100 K. The thermochemistry suggested that the aqueous phase behaviour is suitable for the hydrolysis of sugar into long-chain alkanes compared to gas-phase environment. The hydrodeoxygenation reactions under each reaction pathway are found as most favourable reactions in both phases; however, aqueous phase dominates over gas phase in all discussed thermodynamic parameters.

Determination of diffusion and partition coefficients of model migrants by direct contact and vapour phase transfer from low-density polyethylene films into cake.

PubMed

Paseiro-Cerrato, Rafael; Rodríguez-Bernaldo de Quirós, Ana; Otero-Pazos, Pablo; Sendón, Raquel; Paseiro-Losada, Perfecto

2018-03-01

The aim of the present study was to determine the migration kinetics of one photoinitiator, benzophenone, and two optical brighteners, Uvitex OB and 1,4-diphenyl-1,3-butadiene (DPBD), from low-density polyethylene (LDPE) films into cake. Transfer was assessed by both direct contact and also the vapour phase. To perform the migration tests by direct contact, plastic films enriched with the additives were placed between two cake slices. To evaluate the migration through the gas phase, cake and the fortified LDPE film were placed with no direct contact in a glass container that was hermetically closed. Samples were stored at different time-temperature conditions. Target compounds were extracted from the films with ethanol (70°C, 24 h) and analysed by HPLC-DAD. Relevant parameters such as partition and diffusion coefficients between food and plastic film were calculated. The Arrhenius equation was applied to estimate the diffusion coefficient at any temperature. The data indicate that migration of benzophenone occurs in a significant extent into cake by both direct contact and through the gas phase (no direct contact). Conversely, very little migration occurred for Uvitex OB by direct contact and none through the gas phase. Results for benzophenone suggest that migration through the gas phase should be considered when evaluating migration from food packaging materials into food.

Method and system for measuring multiphase flow using multiple pressure differentials

DOEpatents

Fincke, James R.

2001-01-01

An improved method and system for measuring a multiphase flow in a pressure flow meter. An extended throat venturi is used and pressure of the multiphase flow is measured at three or more positions in the venturi, which define two or more pressure differentials in the flow conduit. The differential pressures are then used to calculate the mass flow of the gas phase, the total mass flow, and the liquid phase. The method for determining the mass flow of the high void fraction fluid flow and the gas flow includes certain steps. The first step is calculating a gas density for the gas flow. The next two steps are finding a normalized gas mass flow rate through the venturi and computing a gas mass flow rate. The following step is estimating the gas velocity in the venturi tube throat. The next step is calculating the pressure drop experienced by the gas-phase due to work performed by the gas phase in accelerating the liquid phase between the upstream pressure measuring point and the pressure measuring point in the venturi throat. Another step is estimating the liquid velocity in the venturi throat using the calculated pressure drop experienced by the gas-phase due to work performed by the gas phase. Then the friction is computed between the liquid phase and a wall in the venturi tube. Finally, the total mass flow rate based on measured pressure in the venturi throat is calculated, and the mass flow rate of the liquid phase is calculated from the difference of the total mass flow rate and the gas mass flow rate.

A multiple gap plasma cathode electron gun and its electron beam analysis in self and trigger breakdown modes.

PubMed

Kumar, Niraj; Pal, Dharmendra Kumar; Jadon, Arvind Singh; Pal, Udit Narayan; Rahaman, Hasibur; Prakash, Ram

2016-03-01

In the present paper, a pseudospark discharge based multiple gap plasma cathode electron gun is reported which has been operated separately in self and trigger breakdown modes using two different gases, namely, argon and hydrogen. The beam current and beam energy have been analyzed using a concentric ring diagnostic arrangement. Two distinct electron beams are clearly seen with hollow cathode and conductive phases. The hollow cathode phase has been observed for ∼50 ns where the obtained electron beam is having low beam current density and high energy. While in conductive phase it is high current density and low energy electron beam. It is inferred that in the hollow cathode phase the beam energy is more for the self breakdown case whereas the current density is more for the trigger breakdown case. The tailor made operation of the hollow cathode phase electron beam can play an important role in microwave generation. Up to 30% variation in the electron beam energy has been achieved keeping the same gas and by varying the breakdown mode operations. Also, up to 32% variation in the beam current density has been achieved for the trigger breakdown mode at optimized trigger position by varying the gas type.

A multiple gap plasma cathode electron gun and its electron beam analysis in self and trigger breakdown modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Niraj; Pal, Udit Narayan; Prakash, Ram

In the present paper, a pseudospark discharge based multiple gap plasma cathode electron gun is reported which has been operated separately in self and trigger breakdown modes using two different gases, namely, argon and hydrogen. The beam current and beam energy have been analyzed using a concentric ring diagnostic arrangement. Two distinct electron beams are clearly seen with hollow cathode and conductive phases. The hollow cathode phase has been observed for ∼50 ns where the obtained electron beam is having low beam current density and high energy. While in conductive phase it is high current density and low energy electronmore » beam. It is inferred that in the hollow cathode phase the beam energy is more for the self breakdown case whereas the current density is more for the trigger breakdown case. The tailor made operation of the hollow cathode phase electron beam can play an important role in microwave generation. Up to 30% variation in the electron beam energy has been achieved keeping the same gas and by varying the breakdown mode operations. Also, up to 32% variation in the beam current density has been achieved for the trigger breakdown mode at optimized trigger position by varying the gas type.« less

Computational Fluid Dynamics-Population Balance Model Simulation of Effects of Cell Design and Operating Parameters on Gas-Liquid Two-Phase Flows and Bubble Distribution Characteristics in Aluminum Electrolysis Cells

NASA Astrophysics Data System (ADS)

Zhan, Shuiqing; Wang, Junfeng; Wang, Zhentao; Yang, Jianhong

2018-02-01

The effects of different cell design and operating parameters on the gas-liquid two-phase flows and bubble distribution characteristics under the anode bottom regions in aluminum electrolysis cells were analyzed using a three-dimensional computational fluid dynamics-population balance model. These parameters include inter-anode channel width, anode-cathode distance (ACD), anode width and length, current density, and electrolyte depth. The simulations results show that the inter-anode channel width has no significant effect on the gas volume fraction, electrolyte velocity, and bubble size. With increasing ACD, the above values decrease and more uniform bubbles can be obtained. Different effects of the anode width and length can be concluded in different cell regions. With increasing current density, the gas volume fraction and electrolyte velocity increase, but the bubble size keeps nearly the same. Increasing electrolyte depth decreased the gas volume fraction and bubble size in particular areas and the electrolyte velocity increased.

Instability Analysis of a Low-Density Gas Jet Injected into a High-Density Gas

NASA Technical Reports Server (NTRS)

Lawson, Anthony Layiwola

2001-01-01

The objective of this study was to determine the effects of buoyancy on the absolute instability of low-density gas jets injected into high-density gas mediums. Most of the existing analyses of low-density gas jets injected into a high-density ambient have been carried out neglecting effects of gravity. In order to investigate the influence of gravity on the near-injector development of the flow, a linear temporal stability analysis and a spatio-temporal stability analysis of a low-density round jet injected into a high-density ambient gas were performed. The flow was assumed to be isothermal and locally parallel; viscous and diffusive effects were ignored. The variables were represented as the sum of the mean value and a normal-mode small disturbance. An ordinary differential equation governing the amplitude of the pressure disturbance was derived. The velocity and density profiles in the shear layer, and the Froude number (signifying the effects of gravity) were the three important parameters in this equation. Together with the boundary conditions, an eigenvalue problem was formulated. Assuming that the velocity and density profiles in the shear layer to be represented by hyperbolic tangent functions, the eigenvalue problem was solved for various values of Froude number. The temporal growth rates and the phase velocity of the disturbances were obtained. It was found that the presence of variable density within the shear layer resulted in an increase in the temporal amplification rate of the disturbances and an increase in the range of unstable frequencies, accompanied by a reduction in the phase velocities of the disturbances. Also, the temporal growth rates of the disturbances were increased as the Froude number was reduced (i.e. gravitational effects increased), indicating the destabilizing role played by gravity. The spatio-temporal stability analysis was performed to determine the nature of the absolute instability of the jet. The roles of the density ratio, Froude number, Schmidt number, and the lateral shift between the density and velocity profiles on the jet s absolute instability were determined. Comparisons of the results with previous experimental studies show good agreement when the effects of these variables are combined together. Thus, the combination of these variables determines how absolutely unstable the jet will be. Experiments were carried out to observe the qualitative differences between a round low-density gas jet injected into a high-density gas (helium jet injected into air) and a round constant density jet (air jet injected into air). Flow visualizations and velocity measurements in the near-injector region of the helium jet show more mixing and spreading of the helium jet than the air jet. The vortex structures develop and contribute to the jet spreading causing the helium jet to oscillate.

Particle Effects On The Extinction And Ignition Of Flames In Normal- And Micro-Gravity

NASA Technical Reports Server (NTRS)

Andac, M. G.; Egolfopoulos, F. N.; Campbell, C. S.

2003-01-01

Reacting dusty flows have been studied to lesser extent than pure gas phase flows and sprays. Particles can significantly alter the ignition, burning and extinction characteristics of the gas phase due to the dynamic, thermal, and chemical couplings between the phases. The understanding of two-phase flows can be attained in stagnation flow configurations, which have been used to study spray combustion [e.g. 1] as well as reacting dusty flows [e.g. 2]. The thermal coupling between inert particles and a gas, as well as the effect of gravity, were studied in Ref. 3. It was also shown that the gravity can substantially affect parameters such as the particle velocity, number density, mass flux, and temperature. In Refs. 4 and 5, the effects of inert particles on the extinction of strained premixed and nonpremixed flames were studied both experimentally and numerically at 1-g and m-g. It was shown that large particles can cool flames more effectively than smaller particles. The effects of flame configuration and particle injection orientation were also addressed. It was shown that it was not possible to obtain a simple and still meaningful scaling that captured all the pertinent physics due to the complexity of the couplings between parameters. Also, the cooling by particles is more profound in the absence of gravity as gravity works to reduce the particle number density in the neighborhood of the flame. The efforts were recently shifted towards the understanding of the effects of combustible particles on extinction [6], the gas-phase ignition by hot particle injection [7], and the hot gas ignition of flames in the presence of particles that are not hot enough to ignite the gas phase by themselves.

Three Dimensional Simulations of Multiphase Flows Using a Lattice Boltzmann Method Suitable for High Density Ratios - 12126

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gokaltun, Seckin; McDaniel, Dwayne; Roelant, David

2012-07-01

Multiphase flows involving gas and liquid phases can be observed in engineering operations at various Department of Energy sites, such as mixing of slurries using pulsed-air mixers and hydrogen gas generation in liquid waste tanks etc. The dynamics of the gas phase in the liquid domain play an important role in the mixing effectiveness of the pulsed-air mixers or in the level of gas pressure build-up in waste tanks. To understand such effects, computational fluid dynamics methods (CFD) can be utilized by developing a three-dimensional computerized multiphase flow model that can predict accurately the behavior of gas motion inside liquid-filledmore » tanks by solving the governing mathematical equations that represent the physics of the phenomena. In this paper, such a CFD method, lattice Boltzmann method (LBM), is presented that can model multiphase flows accurately and efficiently. LBM is favored over traditional Navier-Stokes based computational models since interfacial forces are handled more effectively in LBM. The LBM is easier to program, more efficient to solve on parallel computers, and has the ability to capture the interface between different fluid phases intrinsically. The LBM used in this paper can solve for the incompressible and viscous flow field in three dimensions, while at the same time, solve the Cahn-Hillard equation to track the position of the gas-liquid interface specifically when the density and viscosity ratios between the two fluids are high. This feature is of primary importance since the previous LBM models proposed for multiphase flows become unstable when the density ratio is larger than 10. The ability to provide stable and accurate simulations at large density ratios becomes important when the simulation case involves fluids such as air and water with a density ratio around 1000 that are common to many engineering problems. In order to demonstrate the capability of the 3D LBM method at high density ratios, a static bubble simulation is conducted to solve for the pressure difference between the inside and outside of a gas bubble in a liquid domain. Once the results show that the method is in agreement with the Laplace law, buoyant bubble simulations are conducted. The initial results obtained for bubble shape during the rising process was found to be in agreement with the theoretical expectations. (authors)« less

shock driven instability of a multi-phase particle-gas system

NASA Astrophysics Data System (ADS)

McFarland, Jacob; Black, Wolfgang; Dahal, Jeevan; Morgan, Brandon

2015-11-01

A computational study of a shock driven instability of a multiphse particle-gas system is presented. This instability can evolve in a similar fashion to the Richtmyer-Meshkov (RM) instability, but has addition parameters to be considered. Particle relaxation times, and density differences of the gas and particle-gas system can be adjusted to produce results which are different from the classical RM instability. We will show simulation results from the Ares code, developed at Lawrence Livermore National Laboratory, which uses a particle-in-cell approach to study the effects of the particle-gas system parameters. Mixing parameters will be presented to highlight the suppression of circulation and gas mixing by the particle phase.

Infrared spectroscopy of isoprene in noble gas matrices

NASA Astrophysics Data System (ADS)

Ito, Fumiyuki

2018-06-01

In this study, the infrared absorption spectra of 2-methyl-1,3-butadiene (isoprene) in noble gas matrices (Ar, Kr, and Xe) have been reported. The vibrational structure observed at cryogenic temperature, in combination with anharmonic vibrational calculations using density functional theory, helped in unambiguously assigning the fundamental modes of isoprene unresolved in the previous gas phase measurements, which would be of basic importance in the remote sensing of this molecule. A careful comparison with the most recent gas phase study [Brauer et al., Atmos. Meas. Tech. 7 (2014) 3839-3847.] led us to alternative assignments of the weak bands.

Comparative study on extinction process of gas-blasted air and CO2 arc discharge using two-dimensional electron density imaging sensor

NASA Astrophysics Data System (ADS)

Inada, Yuki; Kumada, Akiko; Ikeda, Hisatoshi; Hidaka, Kunihiko; Nakano, Tomoyuki; Murai, Kosuke; Tanaka, Yasunori; Shinkai, Takeshi

2017-05-01

Shack-Hartmann type laser wavefront sensors were applied to gas-blasted arc discharges under current-zero phases, generated in a 50 mm-long interelectrode gap confined by a gas flow nozzle, in order to conduct a systematic comparison of electron density decaying processes for two kinds of arc-quenching gas media: air and \\text{C}{{\\text{O}}2} . The experimental results for the air and \\text{C}{{\\text{O}}2} arc plasmas showed that the electron densities and arc diameters became thinner toward the nozzle-throat inlet due to a stronger convection loss in the arc radial direction. In addition, \\text{C}{{\\text{O}}2} had a shorter electron density decaying time constant than air, which could be caused by convection loss and turbulent flow of \\text{C}{{\\text{O}}2} stronger than air.

The Origins of [C ii] Emission in Local Star-forming Galaxies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Croxall, K. V.; Smith, J. D.; Pellegrini, E.

The [C ii] 158 μ m fine-structure line is the brightest emission line observed in local star-forming galaxies. As a major coolant of the gas-phase interstellar medium, [C ii] balances the heating, including that due to far-ultraviolet photons, which heat the gas via the photoelectric effect. However, the origin of [C ii] emission remains unclear because C{sup +} can be found in multiple phases of the interstellar medium. Here we measure the fractions of [C ii] emission originating in the ionized and neutral gas phases of a sample of nearby galaxies. We use the [N ii] 205 μ m fine-structuremore » line to trace the ionized medium, thereby eliminating the strong density dependence that exists in the ratio of [C ii]/[N ii] 122 μ m. Using the FIR [C ii] and [N ii] emission detected by the KINGFISH (Key Insights on Nearby Galaxies: a Far- Infrared Survey with Herschel ) and Beyond the Peak Herschel programs, we show that 60%–80% of [C ii] emission originates from neutral gas. We find that the fraction of [C ii] originating in the neutral medium has a weak dependence on dust temperature and the surface density of star formation, and has a stronger dependence on the gas-phase metallicity. In metal-rich environments, the relatively cooler ionized gas makes substantially larger contributions to total [C ii] emission than at low abundance, contrary to prior expectations. Approximate calibrations of this metallicity trend are provided.« less

X-ray fluorescence measurements of dissolved gas and cavitation

DOE PAGES

Duke, Daniel J.; Kastengren, Alan L.; Swantek, Andrew B.; ...

2016-09-28

The dynamics of dissolved gas and cavitation are strongly coupled, yet these phenomena are difficult to measure in-situ. Both create voids in the fluid that can be difficult to distinguish. In this paper, we present an application of X-ray fluorescence in which liquid density and total noncondensible gas concentration (both dissolved and nucleated) are simultaneously measured. The liquid phase is doped with 400 ppm of a bromine tracer, and dissolved air is removed and substituted with krypton. Fluorescent emission at X-ray wavelengths is simultaneously excited from the Br and Kr with a focused monochromatic X-ray beam from a synchrotron source.more » We measure the flow in a cavitating nozzle 0.5 mm in diameter. From Br fluorescence, total displacement of the liquid is measured. From Kr fluorescence, the mass fraction of both dissolved and nucleated gas is measured. Volumetric displacement of liquid due to both cavitation and gas precipitation can be separated through estimation of the local equilibrium dissolved mass fraction. The uncertainty in the line of sight projected densities of the liquid and gas phases is 4–6 %. The high fluorescence yields and energies of Br and Kr allow small mass fractions of gas to be measured, down to 10 -5, with an uncertainty of 8 %. Finally, these quantitative measurements complement existing optical diagnostic techniques and provide new insight into the diffusion of gas into cavitation bubbles, which can increase their internal density, pressure and lifetimes by orders of magnitude.« less

Molecular simulation of excess isotherm and excess enthalpy change in gas-phase adsorption.

PubMed

Do, D D; Do, H D; Nicholson, D

2009-01-29

We present a new approach to calculating excess isotherm and differential enthalpy of adsorption on surfaces or in confined spaces by the Monte Carlo molecular simulation method. The approach is very general and, most importantly, is unambiguous in its application to any configuration of solid structure (crystalline, graphite layer or disordered porous glass), to any type of fluid (simple or complex molecule), and to any operating conditions (subcritical or supercritical). The behavior of the adsorbed phase is studied using the partial molar energy of the simulation box. However, to characterize adsorption for comparison with experimental data, the isotherm is best described by the excess amount, and the enthalpy of adsorption is defined as the change in the total enthalpy of the simulation box with the change in the excess amount, keeping the total number (gas + adsorbed phases) constant. The excess quantities (capacity and energy) require a choice of a reference gaseous phase, which is defined as the adsorptive gas phase occupying the accessible volume and having a density equal to the bulk gas density. The accessible volume is defined as the mean volume space accessible to the center of mass of the adsorbate under consideration. With this choice, the excess isotherm passes through a maximum but always remains positive. This is in stark contrast to the literature where helium void volume is used (which is always greater than the accessible volume) and the resulting excess can be negative. Our definition of enthalpy change is equivalent to the difference between the partial molar enthalpy of the gas phase and the partial molar enthalpy of the adsorbed phase. There is no need to assume ideal gas or negligible molar volume of the adsorbed phase as is traditionally done in the literature. We illustrate this new approach with adsorption of argon, nitrogen, and carbon dioxide under subcritical and supercritical conditions.

Dynamic density functional theory with hydrodynamic interactions: theoretical development and application in the study of phase separation in gas-liquid systems.

PubMed

Kikkinides, E S; Monson, P A

2015-03-07

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.

Dynamic density functional theory with hydrodynamic interactions: Theoretical development and application in the study of phase separation in gas-liquid systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kikkinides, E. S.; Monson, P. A.

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van dermore » Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.« less

On the Chemistry of Hydrides of N Atoms and O+ Ions

NASA Astrophysics Data System (ADS)

Awad, Zainab; Viti, Serena; Williams, David A.

2016-08-01

Previous work by various authors has suggested that the detection by Herschel/HIFI of nitrogen hydrides along the low-density lines of sight toward G10.6-0.4 (W31C) cannot be accounted for by gas-phase chemical models. In this paper we investigate the role of surface reactions on dust grains in diffuse regions, and we find that formation of the hydrides by surface reactions on dust grains with efficiency comparable to that for H2 formation reconciles models with observations of nitrogen hydrides. However, similar surface reactions do not contribute significantly to the hydrides of O+ ions detected by Herschel/HIFI that are present along many sight lines in the Galaxy. The O+ hydrides can be accounted for by conventional gas-phase chemistry either in diffuse clouds of very low density with normal cosmic-ray fluxes or in somewhat denser diffuse clouds with high cosmic-ray fluxes. Hydride chemistry in dense dark clouds appears to be dominated by gas-phase ion-molecule reactions.

Simulation of the Plasma Density Evolution during Electron Cyclotron Resonance Heating at the T-10 Tokamak

NASA Astrophysics Data System (ADS)

Dnestrovskij, Yu. N.; Vershkov, V. A.; Danilov, A. V.; Dnestrovskij, A. Yu.; Zenin, V. N.; Lysenko, S. E.; Melnikov, A. V.; Shelukhin, D. A.; Subbotin, G. F.; Cherkasov, S. V.

2018-01-01

In ohmically heated (OH) plasma with low recycling, an improved particle confinement (IPC) mode is established during gas puffing. However, after gas puffing is switched off, this mode is retained only for about 100 ms, after which an abrupt phase transition into the low particle confinement (LPC) mode occurs in the entire plasma cross section. During such a transition, energy transport due to heat conduction does not change. The phase transition in OH plasma is similar to the effect of density pump-out from the plasma core, which occurs after electron cyclotron heating (ECH) is switched on. Analysis of the measured plasma pressure profiles in the T-10 tokamak shows that, after gas puffing in the OH mode is switched off, the plasma pressure profile in the IPC stage becomes more peaked and, after the peakedness exceeds a certain critical value, the IPC-LPC transition occurs. Similar processes are also observed during ECH. If the pressure profile is insufficiently peaked during ECH, then the density pump-out effect comes into play only after the critical peakedness of the pressure profile is reached. In the plasma core, the density and pressure profiles are close to the corresponding canonical profiles. This allows one to derive an expression for the particle flux within the canonical profile model and formulate a criterion for the IPC-LPC transition. The time evolution of the plasma density profile during phase transitions was simulated for a number of T-10 shots with ECH and high recycling. The particle transport coefficients in the IPC and LPC phases, as well as the dependences of these coefficients on the ECH power, are determined.

Modeling Ignition of HMX with the Gibbs Formulation

NASA Astrophysics Data System (ADS)

Lee, Kibaek; Stewart, D. Scott

2017-06-01

We present a HMX model with the Gibbs formulation in which stress tensor and temperature are assumed to be in local equilibrium, but phase/chemical changes are not assumed to be in equilibrium. We assume multi-components for HMX including beta- and delta-phase, liquid, and gas phase of HMX and its gas products. Isotropic small strain solid model, modified Fried Howard liquid EOS, and ideal gas EOS are used for its relevant component. Phase/chemical changes are characterized as reactions and are in individual reaction rate. Maxwell-Stefan model is used for diffusion. Excited gas products in the local domain lead unreacted HMX solid to the ignition event. Density of the mixture, stress, strain, displacement, mass fractions, and temperature are considered in 1D domain with time histories. Office of Naval Research and Air Force Office of Scientific Research.

Predicting possible effects of H2S impurity on CO2 transportation and geological storage.

PubMed

Ji, Xiaoyan; Zhu, Chen

2013-01-02

For CO(2) geological storage, permitting impurities, such as H(2)S, in CO(2) streams can lead to a great potential for capital and energy savings for CO(2) capture and separation, but it also increases costs and risk management for transportation and storage. To evaluate the cost-benefits, using a recently developed model (Ji, X.; Zhu, C. Geochim. Cosmochim. Acta 2012, 91, 40-59), this study predicts phase equilibria and thermodynamic properties of the system H(2)S-CO(2)-H(2)O-NaCl under transportation and storage conditions and discusses potential effects of H(2)S on transportation and storage. The prediction shows that inclusion of H(2)S in CO(2) streams may lead to two-phase flow. For H(2)S-CO(2) mixtures, at a given temperature, the bubble and dew pressures decrease with increasing H(2)S content, while the mass density increases at low pressures and decreases at high pressures. For the CO(2)-H(2)S-H(2)O system, the total gas solubility increases while the mass density of the aqueous solution with dissolved gas decreases. For the CO(2)-H(2)S-H(2)O-NaCl system, at a given temperature, pressure and NaCl concentration, the solubility of the gas mixture in aqueous phase increases with increasing H(2)S content and then decreases, while the mass density of aqueous solution decreases and may be lower than the mass density of the solution without gas dissolution.

Wetting of heterogeneous substrates. A classical density-functional-theory approach

NASA Astrophysics Data System (ADS)

Yatsyshin, Peter; Parry, Andrew O.; Rascón, Carlos; Duran-Olivencia, Miguel A.; Kalliadasis, Serafim

2017-11-01

Wetting is a nucleation of a third phase (liquid) on the interface between two different phases (solid and gas). In many experimentally accessible cases of wetting, the interplay between the substrate structure, and the fluid-fluid and fluid-substrate intermolecular interactions leads to the appearance of a whole ``zoo'' of exciting interface phase transitions, associated with the formation of nano-droplets/bubbles, and thin films. Practical applications of wetting at small scales are numerous and include the design of lab-on-a-chip devices and superhydrophobic surfaces. In this talk, we will use a fully microscopic approach to explore the phase space of a planar wall, decorated with patches of different hydrophobicity, and demonstrate the highly non-trivial behaviour of the liquid-gas interface near the substrate. We will present fluid density profiles, adsorption isotherms and wetting phase diagrams. Our analysis is based on a formulation of statistical mechanics, commonly known as classical density-functional theory. It provides a computationally-friendly and rigorous framework, suitable for probing small-scale physics of classical fluids and other soft-matter systems. EPSRC Grants No. EP/L027186,EP/K503733;ERC Advanced Grant No. 247031.

Star-formation and stellar feedback recipes in galaxy evolution models

NASA Astrophysics Data System (ADS)

Hensler, Gerhard; Recchi, Simone; Ploeckinger, Sylvia; Kuehtreiber, Matthias; Steyrleithner, Patrick; Liu, Lei

2015-08-01

Modeling galaxy formation and evolution is critically depending on star formation (SF). Since cosmological and galaxy-scale simulations cannot resolve the spatial and density scales on which SF acts, a large variety of methods are developed and applied over the last decades. Nonetheless, we are still in the test phase how the choice of parameters affects the models and how they agree with observations.As a simple ansatz, recipes are based on power-law SF dependences on gas density as justified by gas cooling and collapse timescales. In order to prevent SF spread throughout the gas, temperature and density thresholds are also used, although gas dynamical effects, like e.g. gas infall, seem to trigger SF significantly.The formed stars influence their environment immediately by energetic and materialistic feedback. It has been experienced in numerical models that supernova typeII explosions act with a too long time delay to regulate the SF, but that winds and ionizing radiation by massive stars must be included. The implementation of feedback processes, their efficiencies and timescales, is still in an experimental state, because they depend also on the physical state of the surrounding interstellar medium (ISM).Combining a SF-gas density relation with stellar heating vs. gas cooling and taking the temperature dependence into account, we have derived an analytical expression of self-regulated SF which is free of arbitrary parameters. We have performed numerical models to study this recipe and different widely used SF criteria in both, particle and grid codes. Moreover, we compare the SF behavior between single-gas phase and multi-phase treatments of the ISM.Since dwarf galaxies (DGs) are most sensitive to environmental influences and contain only low SF rates, we explore two main affects on their models: 1. For external effects we compare SF rates of isolated and ram-pressure suffering DGs. Moreover, we find a SF enhancement in tidal-tail DGs by the compressive tidal field. 2. Because of locally low SF rates we compare the stellar feedback of a mostly assumed but only fractionally occupied stellar initial mass function with a bottom-heavy one.

Determination of the rate of crystal growth from the gas phase under conditions of turbulent free convection

NASA Astrophysics Data System (ADS)

Alad'Ev, S. I.

1987-04-01

Crystal growth in vertical and horizontal cylindrical vials, with the substrate and the source serving as the vial ends, is investigated analytically, assuming that the medium consists of a binary mixture of an active and an inert gas. The active gas is made up of the gaseous products of reactions taking place at the substrate and at the source. It is shown that turbulent free convection leads to an increase in crystal growth rate. All other conditions being equal, crystal growth in vertical vials is greater than that in horizontal ones; in both cases crystal growth rate increases with the vial radius, temperature gradient in the gas phase, and gas phase density. The results are compared with experimental data on the growth of Ge crystals in the Ge-GeI4 system.

Characterization of forced response of density stratified reacting wake

NASA Astrophysics Data System (ADS)

Pawar, Samadhan A.; Sujith, Raman I.; Emerson, Benjamin; Lieuwen, Tim

2018-02-01

The hydrodynamic stability of a reacting wake depends primarily on the density ratio [i.e., ratio of unburnt gas density (ρu) to burnt gas density (ρb)] of the flow across the wake. The variation of the density ratio from high to low value, keeping ρ u / ρ b > 1 , transitions dynamical characteristics of the reacting wake from a linearly globally stable (or convectively unstable) to a globally unstable mode. In this paper, we propose a framework to analyze the effect of harmonic forcing on the deterministic and synchronization characteristics of reacting wakes. Using the recurrence quantification analysis of the forced wake response, we show that the deterministic behaviour of the reacting wake increases as the amplitude of forcing is increased. Furthermore, for different density ratios, we found that the synchronization of the top and bottom branches of the wake with the forcing signal is dependent on whether the mean frequency of the natural oscillations of the wake (fn) is lesser or greater than the frequency of external forcing (ff). We notice that the response of both branches (top and bottom) of the reacting wake to the external forcing is asymmetric and symmetric for the low and high density ratios, respectively. Furthermore, we characterize the phase-locking behaviour between the top and bottom branches of the wake for different values of density ratios. We observe that an increase in the density ratio results in a gradual decrease in the relative phase angle between the top and bottom branches of the wake, which leads to a change in the vortex shedding pattern from a sinuous (anti-phase) to a varicose (in-phase) mode of the oscillations.

Gas network model allows full reservoir coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Methnani, M.M.

The gas-network flow model (Gasnet) developed for and added to an existing Qatar General Petroleum Corp. (OGPC) in-house reservoir simulator, allows improved modeling of the interaction among the reservoir, wells, and pipeline networks. Gasnet is a three-phase model that is modified to handle gas-condensate systems. The numerical solution is based on a control volume scheme that uses the concept of cells and junctions, whereby pressure and phase densities are defined in cells, while phase flows are defined at junction links. The model features common numerical equations for the reservoir, the well, and the pipeline components and an efficient state-variable solutionmore » method in which all primary variables including phase flows are solved directly. Both steady-state and transient flow events can be simulated with the same tool. Three test cases show how the model runs. One case simulates flow redistribution in a simple two-branch gas network. The second simulates a horizontal gas well in a waterflooded gas reservoir. The third involves an export gas pipeline coupled to a producing reservoir.« less

I. Excitonic Phase Diagram in Silicon: Evidence for Two Condensed Phases. I. Motion of Photoexcited Carriers in GALLIUM-ARSENIDE/ALUMINUM(X)GALLIUM(1-X)ARSENIDE Multiple Quantum Wells-Anomalous Confinement at High Densities.

NASA Astrophysics Data System (ADS)

Smith, Leigh Morris

This thesis describes work on the thermodynamics and transport properties of photoexcited carriers in bulk and two-dimensional semiconductors. Two major topics are addressed. I. Photoluminescence experiments of excitons in unstressed silicon are presented which indicate the existence of a new non-degenerate condensed phase of plasma. This new liquid has a density one-tenth that of the ground state electron-hole liquid and is observed both above and below the liquid-gas critical point (~24.5K). A new phase diagram of excitons in silicon is presented which includes these two condensed plasmas. Consistent with the Gibbs phase rule, a triple point at 18.5 K is inferred from the luminescence data as the only temperature where the exciton gas, condensed plasma (CP) and electron-hole liquid (EHL) coexist. The low density condensed plasma persists up to a second critical point at 45 +/- 5K, above which the photoexcited carriers are observed to continuously decay into a partially ionized excitonic gas. II. We have measured the in-plane motion of photoexcited carriers in semiconductor quantum wells with 5 μm spatial and 10 ps temporal resolution and have discovered several surprising results. The effective diffusivity of the carriers at densities below n = 2 times 10^{11}cm ^{-2} is found to depend upon excitation level, possibly indicating defect-limited diffusion or phonon-wind effects. Above this density the spatial profiles exhibit two distinct components with widely differing diffusivities. This remarkable behavior may be understood with consideration of the interactions of non-equilibrium phonons with the photoexcited carriers. We postulate that the slowly diffusing component represents carriers which are "thermally confined" to a phonon hot spot, while the rapidly moving component is driven by the flux of non-equilibrium phonons away from the excitation region.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duke, Daniel J.; Kastengren, Alan L.; Swantek, Andrew B.

The dynamics of dissolved gas and cavitation are strongly coupled, yet these phenomena are difficult to measure in-situ. Both create voids in the fluid that can be difficult to distinguish. In this paper, we present an application of X-ray fluorescence in which liquid density and total noncondensible gas concentration (both dissolved and nucleated) are simultaneously measured. The liquid phase is doped with 400 ppm of a bromine tracer, and dissolved air is removed and substituted with krypton. Fluorescent emission at X-ray wavelengths is simultaneously excited from the Br and Kr with a focused monochromatic X-ray beam from a synchrotron source.more » We measure the flow in a cavitating nozzle 0.5 mm in diameter. From Br fluorescence, total displacement of the liquid is measured. From Kr fluorescence, the mass fraction of both dissolved and nucleated gas is measured. Volumetric displacement of liquid due to both cavitation and gas precipitation can be separated through estimation of the local equilibrium dissolved mass fraction. The uncertainty in the line of sight projected densities of the liquid and gas phases is 4–6 %. The high fluorescence yields and energies of Br and Kr allow small mass fractions of gas to be measured, down to 10 -5, with an uncertainty of 8 %. Finally, these quantitative measurements complement existing optical diagnostic techniques and provide new insight into the diffusion of gas into cavitation bubbles, which can increase their internal density, pressure and lifetimes by orders of magnitude.« less

Probing radical kinetics in the afterglow of pulsed discharges by absorption spectroscopy with light emitting diodes: Application to BCl radical

NASA Astrophysics Data System (ADS)

Vempaire, D.; Cunge, G.

2009-01-01

Measuring decay rates of radical densities in the afterglow of pulsed plasmas is a powerful approach to determine their gas phase and surface loss kinetics. We show that this measurement can be achieved by absorption spectroscopy with low cost and simple apparatus by using light emitting diodes as a light source. The feasibility is demonstrated by monitoring BCl radicals in pulsed low pressure high-density BCl3 plasmas. It is shown that BCl is lost both in the gas phase by reacting with Cl2 with a cross section of 9 Å2 and in the chamber walls with a sticking coefficient of about 0.3.

Millimeter Astronomy at High Redshift

NASA Astrophysics Data System (ADS)

Decarli, Roberto

2017-11-01

Our understanding of galaxy formation and evolution critically depends on our ability of exposing the properties of the gaseous content of galaxies throughout cosmic history: how much gas is there, in which phase (ionized, atomic, molecular?), in which physical conditions (temperature, density), how efficiently does it turn into stars? We are now entering an exciting era where these questions can be addressed via observations of various gas tracers, especially at mm and sub-mm wavelengths. I will review how to observe various gas phases at high redshift, and discuss lessons we have learned so far from campaigns aimed at characterizing the gas content in galaxies in various cosmic epochs.

Systematic investigation of the SERS efficiency and SERS hotspots in gas-phase deposited Ag nanoparticle assemblies.

PubMed

He, L B; Wang, Y L; Xie, X; Han, M; Song, F Q; Wang, B J; Cheng, W L; Xu, H X; Sun, L T

2017-02-15

Gas-phase deposited Ag nanoparticle assemblies are one of the most commonly used plasmonic substrates benefiting from their remarkable advantages such as clean particle surface, tunable particle density, available inter-particle gaps, low-cost and scalable fabrication, and excellent industry compatibility. However, their performance efficiencies are difficult to optimize due to the lack of knowledge of the hotspots inside their structures. We here report a design of delicate rainbow-like Ag nanoparticle assemblies, based on which the hotspots can be revealed through a combinatorial approach. The findings show that the hotspots in gas-phase deposited Ag nanoparticle assemblies are uniquely entangled by the excitation energy and specific inter-particle gaps, differing from the matching conditions in periodic arrays. For Ag nanoparticle assemblies deposited on Formvar-filmed substrates, the mean particle size is maintained around 10 nm, while the particle density can be widely tuned. The one possessing the highest SERS efficiency (under 473 nm excitation) have a particle number density of around 7100 μm -2 . Gaps with an inter-particle spacing of around 3 nm are found to serve as SERS hotspots, and these hotspots contribute to 68% of the overall SERS intensity. For Ag nanoparticle assemblies fabricated on carbon-filmed substrates, the mean particle size can be feasibly tuned. The one possessing the highest SERS efficiency under 473 nm excitation has a particle number density of around 460 μm -2 and a mean particle size of around 42.1 nm. The construction of Ag-analyte-Ag sandwich-like nanoparticle assemblies by a two-step-deposition method slightly improves the SERS efficiency when the particle number density is low, but suppresses the SERS efficiency when the particle number density is high.

Scaling Relations for Viscous and Gravitational Flow Instabilities in Multiphase Multicomponent Compressible Flow

NASA Astrophysics Data System (ADS)

Moortgat, J.; Amooie, M. A.; Soltanian, M. R.

2016-12-01

Problems in hydrogeology and hydrocarbon reservoirs generally involve the transport of solutes in a single solvent phase (e.g., contaminants or dissolved injection gas), or the flow of multiple phases that may or may not exchange mass (e.g., brine, NAPL, oil, gas). Often, flow is viscously and gravitationally unstable due to mobility and density contrasts within a phase or between phases. Such instabilities have been studied in detail for single-phase incompressible fluids and for two-phase immiscible flow, but to a lesser extent for multiphase multicomponent compressible flow. The latter is the subject of this presentation. Robust phase stability analyses and phase split calculations, based on equations of state, determine the mass exchange between phases and the resulting phase behavior, i.e., phase densities, viscosities, and volumes. Higher-order finite element methods and fine grids are used to capture the small-scale onset of flow instabilities. A full matrix of composition dependent coefficients is considered for each Fickian diffusive phase flux. Formation heterogeneity can have a profound impact and is represented by realistic geostatistical models. Qualitatively, fingering in multiphase compositional flow is different from single-phase problems because 1) phase mobilities depend on rock wettability through relative permeabilities, and 2) the initial density and viscosity ratios between phases may change due to species transfer. To quantify mixing rates in different flow regimes and for varying degrees of miscibility and medium heterogeneities, we define the spatial variance, scalar dissipation rate, dilution index, skewness, and kurtosis of the molar density of introduced species. Molar densities, unlike compositions, include compressibility effects. The temporal evolution of these measures shows that, while transport at the small-scale (cm) is described by the classical advection-diffusion-dispersion relations, scaling at the macro-scale (> 10 m) shows transitions between advective, diffusive, ballistic, sub-diffusive, and non-Fickian diffusive behavior. These scaling relations can be used to improve the predictive powers of field-scale reservoir simulations that cannot resolve the complexities of unstable flow and transport at cm-m scales.

Defining Noble Gas Partitioning for Carbon Capture and Storage Environments

NASA Astrophysics Data System (ADS)

Warr, O.; Masters, A.; Rochelle, C.; Ballentine, C. J.

2014-12-01

For viable CCS implementation variables such as CO2 dissolution rates, reactions with the host rock and the extent of groundwater interaction must be accurately constrained. Noble gases play an important role in these systems [e.g. 1,2]. Their application, however, requires accurate Henry's constants within dense CO2-H2O systems. Current interpretations use pure noble gas-H2O partitioning data [3,4] and assume CO2-noble gas interactions are negligible, even at high (>700 kg/m3) CO2 densities [2]. To test this assumption we experimentally determined noble gas CO2-H2O partitioning for the 170-656 kg/m3 CO2 density range; representative of most CCS environments. Contrary to assumption, CO2 density significantly affected noble gas partition coefficients. For helium, increasing CO2 density resulted in a negative deviation trend from CO2-free values whilst for argon, krypton and xenon strong, positive deviations were observed. At 656 kg/m3 these deviations were -35%, 74%, 114% and 321% respectively. This is interpreted as the CO2 phase acting as a polar solvent inducing polarisation in the noble gases. Deviation trends are well defined using a 2nd order polynomial. The effect of a dense CO2 phase can now be incorporated into existing noble gas models. We also present results from a Gibbs-Ensemble Monte Carlo molecular simulation to model partitioning for this binary system. This fundamental technique makes predictions based on the pair-potentials of interaction between the molecules. Here it gives the phase compositions and Henry coefficients for noble gases. With a proven ability in accurately replicating both the CO2-H2O system and low pressure noble gas Henry constants the focus is now on fully optimising the model to match high pressure observations. [1] Gilfillan et al. (2009) Nature 458 614-618 [2] Gilfillan et al. (2008) GCA 72 1174-1198 [3] Crovetto et al. (1982) J.Chem.Phys. 76 1077-1086 [4] Ballentine et al. in Porcelli et al. (eds.) (2002) Rev.Min.Geo. 47 539-614.

Extended lattice Boltzmann scheme for droplet combustion.

PubMed

Ashna, Mostafa; Rahimian, Mohammad Hassan; Fakhari, Abbas

2017-05-01

The available lattice Boltzmann (LB) models for combustion or phase change are focused on either single-phase flow combustion or two-phase flow with evaporation assuming a constant density for both liquid and gas phases. To pave the way towards simulation of spray combustion, we propose a two-phase LB method for modeling combustion of liquid fuel droplets. We develop an LB scheme to model phase change and combustion by taking into account the density variation in the gas phase and accounting for the chemical reaction based on the Cahn-Hilliard free-energy approach. Evaporation of liquid fuel is modeled by adding a source term, which is due to the divergence of the velocity field being nontrivial, in the continuity equation. The low-Mach-number approximation in the governing Navier-Stokes and energy equations is used to incorporate source terms due to heat release from chemical reactions, density variation, and nonluminous radiative heat loss. Additionally, the conservation equation for chemical species is formulated by including a source term due to chemical reaction. To validate the model, we consider the combustion of n-heptane and n-butanol droplets in stagnant air using overall single-step reactions. The diameter history and flame standoff ratio obtained from the proposed LB method are found to be in good agreement with available numerical and experimental data. The present LB scheme is believed to be a promising approach for modeling spray combustion.

On the Appearance of Thresholds in the Dynamical Model of Star Formation

NASA Astrophysics Data System (ADS)

Elmegreen, Bruce G.

2018-02-01

The Kennicutt–Schmidt (KS) relationship between the surface density of the star formation rate (SFR) and the gas surface density has three distinct power laws that may result from one model in which gas collapses at a fixed fraction of the dynamical rate. The power-law slope is 1 when the observed gas has a characteristic density for detection, 1.5 for total gas when the thickness is about constant as in the main disks of galaxies, and 2 for total gas when the thickness is regulated by self-gravity and the velocity dispersion is about constant, as in the outer parts of spirals, dwarf irregulars, and giant molecular clouds. The observed scaling of the star formation efficiency (SFR per unit CO) with the dense gas fraction (HCN/CO) is derived from the KS relationship when one tracer (HCN) is on the linear part and the other (CO) is on the 1.5 part. Observations of a threshold density or column density with a constant SFR per unit gas mass above the threshold are proposed to be selection effects, as are observations of star formation in only the dense parts of clouds. The model allows a derivation of all three KS relations using the probability distribution function of density with no thresholds for star formation. Failed galaxies and systems with sub-KS SFRs are predicted to have gas that is dominated by an equilibrium warm phase where the thermal Jeans length exceeds the Toomre length. A squared relation is predicted for molecular gas-dominated young galaxies.

Sizes of nanobubbles from nucleation rate measurements

NASA Astrophysics Data System (ADS)

Wilemski, G.

2003-03-01

In homogeneous bubble nucleation, the critical nucleus typically has nanometer dimensions. The volume V of a critical bubble can be determined from the simple equation (partial W/partial p)_T=V, where W is the reversible work of nucleus formation and p is the ambient pressure of the liquid phase in which bubble formation is occurring. The relation, W/kT=-ln J+ln A, where J is the steady state nucleation rate and A is the weakly pressure-dependent kinetic prefactor, allows V to be determined from rate measurements. The original derivation of this equation for V from the nucleation theorem was limited to one-component, ideal gas bubbles with a gas density much smaller than that of the ambient liquid. [D. Kashchiev, Nucleation: basic theory with applications (Butterworth-Heinemann, Oxford, 2000) p. 226.] The result is actually much more general, and it will be shown that it applies to multi-component, nonideal gas bubbles, provided the same density inequality holds. When the bubble phase and liquid densities are comparable, a more complicated, but also general and rigorous result is found.

The gas phase structure of α -pinene, a main biogenic volatile organic compound

NASA Astrophysics Data System (ADS)

Neeman, Elias M.; Avilés Moreno, Juan Ramón; Huet, Thérèse R.

2017-12-01

The gas phase structure of the bicyclic atmospheric aerosol precursor α-pinene was investigated employing a combination of quantum chemical calculation and Fourier transform microwave spectroscopy coupled to a supersonic jet expansion. The very weak rotational spectra of the parent species and all singly substituted 13C in natural abundance have been identified, from 2 to 20 GHz, and fitted to Watson's Hamiltonian model. The rotational constants were used together with geometrical parameters from density functional theory and ab initio calculations to determine the rs, r0, and rm(1 ) structures of the skeleton, without any structural assumption in the fit concerning the heavy atoms. The double C=C bond was found to belong to a quasiplanar skeleton structure containing 6 carbon atoms. Comparison with solid phase structure is reported. The significant differences of α-pinene in gas phase and other gas phase bicyclic monoterpene structures (β-pinene, nopinone, myrtenal, and bicyclo[3.1.1]heptane) are discussed.

Cosmic-rays, gas, and dust in nearby anticentre clouds. II. Interstellar phase transitions and the dark neutral medium

NASA Astrophysics Data System (ADS)

Remy, Q.; Grenier, I. A.; Marshall, D. J.; Casandjian, J. M.

2018-03-01

Aim. H I 21-cm and 12CO 2.6-mm line emissions trace the atomic and molecular gas phases, respectively, but they miss most of the opaque H I and diffuse H2 present in the dark neutral medium (DNM) at the transition between the H I-bright and CO-bright regions. Jointly probing H I, CO, and DNM gas, we aim to constrain the threshold of the H I-H2 transition in visual extinction, AV, and in total hydrogen column densities, NHtot. We also aim to measure gas mass fractions in the different phases and to test their relation to cloud properties. Methods: We have used dust optical depth measurements at 353 GHz, γ-ray maps at GeV energies, and H I and CO line data to trace the gas column densities and map the DNM in nearby clouds toward the Galactic anticentre and Chamaeleon regions. We have selected a subset of 15 individual clouds, from diffuse to star-forming structures, in order to study the different phases across each cloud and to probe changes from cloud to cloud. Results: The atomic fraction of the total hydrogen column density is observed to decrease in the (0.6-1) × 1021 cm-2 range in NHtot (AV ≈ 0.4 mag) because of the formation of H2 molecules. The onset of detectable CO intensities varies by only a factor of 4 from cloud to cloud, between 0.6 × 1021 cm-2 and 2.5 × 1021 cm-2 in total gas column density. We observe larger H2 column densities than linearly inferred from the CO intensities at AV > 3 mag because of the large CO optical thickness; the additional H2 mass in this regime represents on average 20% of the CO-inferred molecular mass. In the DNM envelopes, we find that the fraction of diffuse CO-dark H2 in the molecular column densities decreases with increasing AV in a cloud. For a half molecular DNM, the fraction decreases from more than 80% at 0.4 mag to less than 20% beyond 2 mag. In mass, the DNM fraction varies with the cloud properties. Clouds with low peak CO intensities exhibit large CO-dark H2 fractions in molecular mass, in particular the diffuse clouds lying at high altitude above the Galactic plane. The mass present in the DNM envelopes appears to scale with the molecular mass seen in CO as MHDNM = 62 ± 7 MH2CO0.51 ± 0.02 across two decades in mass. Conclusions: The phase transitions in these clouds show both common trends and environmental differences. These findings will help support the theoretical modelling of H2 formation and the precise tracing of H2 in the interstellar medium.

Liquid-liquid critical point in a simple analytical model of water.

PubMed

Urbic, Tomaz

2016-10-01

A statistical model for a simple three-dimensional Mercedes-Benz model of water was used to study phase diagrams. This model on a simple level describes the thermal and volumetric properties of waterlike molecules. A molecule is presented as a soft sphere with four directions in which hydrogen bonds can be formed. Two neighboring waters can interact through a van der Waals interaction or an orientation-dependent hydrogen-bonding interaction. For pure water, we explored properties such as molar volume, density, heat capacity, thermal expansion coefficient, and isothermal compressibility and found that the volumetric and thermal properties follow the same trends with temperature as in real water and are in good general agreement with Monte Carlo simulations. The model exhibits also two critical points for liquid-gas transition and transition between low-density and high-density fluid. Coexistence curves and a Widom line for the maximum and minimum in thermal expansion coefficient divides the phase space of the model into three parts: in one part we have gas region, in the second a high-density liquid, and the third region contains low-density liquid.

Liquid-liquid critical point in a simple analytical model of water

NASA Astrophysics Data System (ADS)

Urbic, Tomaz

2016-10-01

A statistical model for a simple three-dimensional Mercedes-Benz model of water was used to study phase diagrams. This model on a simple level describes the thermal and volumetric properties of waterlike molecules. A molecule is presented as a soft sphere with four directions in which hydrogen bonds can be formed. Two neighboring waters can interact through a van der Waals interaction or an orientation-dependent hydrogen-bonding interaction. For pure water, we explored properties such as molar volume, density, heat capacity, thermal expansion coefficient, and isothermal compressibility and found that the volumetric and thermal properties follow the same trends with temperature as in real water and are in good general agreement with Monte Carlo simulations. The model exhibits also two critical points for liquid-gas transition and transition between low-density and high-density fluid. Coexistence curves and a Widom line for the maximum and minimum in thermal expansion coefficient divides the phase space of the model into three parts: in one part we have gas region, in the second a high-density liquid, and the third region contains low-density liquid.

Polymer amide as an early topology.

PubMed

McGeoch, Julie E M; McGeoch, Malcolm W

2014-01-01

Hydrophobic polymer amide (HPA) could have been one of the first normal density materials to accrete in space. We present ab initio calculations of the energetics of amino acid polymerization via gas phase collisions. The initial hydrogen-bonded di-peptide is sufficiently stable to proceed in many cases via a transition state into a di-peptide with an associated bound water molecule of condensation. The energetics of polymerization are only favorable when the water remains bound. Further polymerization leads to a hydrophobic surface that is phase-separated from, but hydrogen bonded to, a small bulk water complex. The kinetics of the collision and subsequent polymerization are discussed for the low-density conditions of a molecular cloud. This polymer in the gas phase has the properties to make a topology, viz. hydrophobicity allowing phase separation from bulk water, capability to withstand large temperature ranges, versatility of form and charge separation. Its flexible tetrahedral carbon atoms that alternate with more rigid amide groups allow it to deform and reform in hazardous conditions and its density of hydrogen bonds provides adhesion that would support accretion to it of silicon and metal elements to form a stellar dust material.

Charge density distribution and the electrostatic moments of CTPB in the active site of p300 enzyme: a DFT and charge density study.

PubMed

Devipriya, B; Kumaradhas, P

2013-10-21

A molecular docking and charge density analysis have been carried out to understand the conformational change, charge distribution and electrostatic properties of N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxy-6-pentadecyl-benzamide (CTPB) in the active site of p300. The nearest neighbors, shortest intermolecular contacts between CTPB-p300 and the lowest binding energy of CTPB have been analyzed from the docking analysis. Further, a charge density analysis has been carried out for the molecule in gas phase and for the corresponding molecule lifted from the active site of p300. Due to the intermolecular interaction between CTPB and the amino acids of active site, the conformation of the CTPB has been significantly altered (particularly the pentadecyl chain). CTPB forms strong interaction with the amino acid residues Tyr1397 and Trp1436 at the distance 2.12 and 2.72Å, respectively. However, the long pentadecyl alkyl chain of CTPB produces a barrier and reducing the chance of forming hydrogen bonding with p300. The electron density ρbcp(r) of the polar bonds (C-O, C-N, C-F and C-Cl) of CTPB are increased when it present in the active site. The dipole moment of CTPB in the active site is significantly less (5.73D) when compared with the gas phase (8.16D) form. In the gas phase structure, a large region of negative electrostatic potential (ESP) is found at the vicinity of O(2) and CF3 group, which is less around the O(1) atom. Whereas, in the active site, the negative ESP around the CF3 group is decreased and increased at the O(1) and O(2)-atoms. The ESP modifications of CTPB in the active site are mainly attributed to the effect of intermolecular interaction. The gas phase and active site study insights the molecular flexibility and the electrostatic properties of CTPB in the active site. © 2013 Elsevier Ltd. All rights reserved.

Molecular complexes in close and far away

PubMed Central

Klemperer, William; Vaida, Veronica

2006-01-01

In this review, gas-phase chemistry of interstellar media and some planetary atmospheres is extended to include molecular complexes. Although the composition, density, and temperature of the environments discussed are very different, molecular complexes have recently been considered as potential contributors to chemistry. The complexes reviewed include strongly bound aggregates of molecules with ions, intermediate-strength hydrogen bonded complexes (primarily hydrates), and weakly bonded van der Waals molecules. In low-density, low-temperature environments characteristic of giant molecular clouds, molecular synthesis, known to involve gas-phase ion-molecule reactions and chemistry at the surface of dust and ice grains is extended here to involve molecular ionic clusters. At the high density and high temperatures found on planetary atmospheres, molecular complexes contribute to both atmospheric chemistry and climate. Using the observational, laboratory, and theoretical database, the role of molecular complexes in close and far away is discussed. PMID:16740667

Effects of the surroundings and conformerisation of n-dodecane molecules on evaporation/condensation processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gun’ko, Vladimir M.; Sir Harry Ricardo Laboratories, School of Computing, Engineering and Mathematics, University of Brighton, Cockcroft Building, Lewes Road, Brighton BN2 4GJ; Nasiri, Rasoul

2015-01-21

The evaporation/condensation coefficient (β) and the evaporation rate (γ) for n-dodecane vs. temperature, gas pressure, gas and liquid density, and solvation effects at a droplet surface are analysed using quantum chemical density functional theory calculations of several ensembles of conformers of n-dodecane molecules in the gas phase (hybrid functional ωB97X-D with the cc-pVTZ and cc-pVDZ basis sets) and in liquid phase (solvation method: SMD/ωB97X-D). It is shown that β depends more strongly on a number of neighbouring molecules interacting with an evaporating molecule at a droplet surface (this number is estimated through changes in the surface Gibbs free energy ofmore » solvation) than on pressure in the gas phase or conformerisation and cross-conformerisation of molecules in both phases. Thus, temperature and the surrounding effects at droplet surfaces are the dominant factors affecting the values of β for n-dodecane molecules. These values are shown to be similar (at reduced temperatures T/T{sub c} < 0.8) or slightly larger (at T/T{sub c} > 0.8) than the values of β calculated by the molecular dynamics force fields (MD FF) methods. This endorses the reliability of the previously developed classical approach to estimation of β by the MD FF methods, except at temperatures close to the critical temperature.« less

The photo-oxidation of automobile emissions: measurements of the transformation products and their mutagenic activity

NASA Astrophysics Data System (ADS)

Kleindienst, Tadeusz E.; Smith, David F.; Hudgens, Edward E.; Snow, Richard F.; Perry, Erica; Claxton, Larry D.; Bufalini, Joseph J.; Black, Francis M.; Cupitt, Larry T.

Dilute mixtures of automobile emissions (comprising 50% exhaust and 50% surrogate evaporative emissions) were irradiated in a 22.7 m 3 smog chamber and tested for mutagenic activity by using a variant of the Ames test. The exhaust was taken from a single vehicle, a 1977 Ford Mustang equipped with a catalytic converter. Irradiated and nonirradiated gas-phase emissions were used in exposures of the bacteria, Salmonella typhimurium, strains TA100 and TA98. A single set of vehicular operating conditions was used to perform multiple exposures. The mutagenic activities of extracts from the particulate phase were also measured with the standard plate incorporation assay. (In most experiments only direct-acting mutagenic compounds were measured.) The gas-phase data for TA100 and TA98 showed increased activity for the irradiated emissions when compared to the nonirradiated mixture, which exhibited negligible activity with respect to the control values. The particulate phase for both the irradiated and nonirradiated mixtures showed negligible activity when results were compared to the control values for both strains. However, the experimental conditions limited the amount of extractable mass which could be collected in the particulate phase. The measured activities from the gas phase and particulate phase were converted to the number of revertants per cubic meter of effluent (i.e. the mutagenic density) to compare the contributions of each of these phases to the total mutagenic activity for each strain. Under the experimental conditions of this study, the mutagenic density of the gas-phase component of the irradiated mixture contributed approximately two orders of magnitude more of the total TA100 activity than did the particulate phase. For TA98 the gas-phase component contributed approximately one order of magnitude more. However, caution must be exercised in extrapolating these results to urban atmospheres heavily impacted by automotive emissions, because the bacterial mutagenicity assay was used as a screening method, and additional assays using mammalian systems have not yet been conducted. In addition, only limited number of conditions were able to be tested. The significance and limitations of the results are discussed.

Star formation in a hierarchical model for Cloud Complexes

NASA Astrophysics Data System (ADS)

Sanchez, N.; Parravano, A.

The effects of the external and initial conditions on the star formation processes in Molecular Cloud Complexes are examined in the context of a schematic model. The model considers a hierarchical system with five predefined phases: warm gas, neutral gas, low density molecular gas, high density molecular gas and protostars. The model follows the mass evolution of each substructure by computing its mass exchange with their parent and children. The parent-child mass exchange depends on the radiation density at the interphase, which is produced by the radiation coming from the stars that form at the end of the hierarchical structure, and by the external radiation field. The system is chaotic in the sense that its temporal evolution is very sensitive to small changes in the initial or external conditions. However, global features such as the star formation efficience and the Initial Mass Function are less affected by those variations.

Directed self-assembly into low-density colloidal liquid crystal phases

NASA Astrophysics Data System (ADS)

Gao, Yongxiang; Romano, Flavio; Dullens, Roel P. A.; Doye, Jonathan K.; Aarts, Dirk G. A. L.

2018-01-01

Alignment of anisometric particles into liquid crystals (LCs) often results from an entropic competition between their rotational and translational degrees of freedom at dense packings. Here we show that by selectively functionalizing the heads of colloidal rods with magnetic nanoparticles this tendency can be broken to direct the particles into novel, low-density LC phases. Under an external magnetic field, the magnetic heads line up in columns whereas the nonmagnetic tails point out randomly in a plane perpendicular to the columns, forming bottle-brush-like objects; laterally, the bottle brushes are entropically stabilized against coalescence. Experiments and simulations show that upon increasing the particle density the system goes from a dilute gas to a dense two-dimensional liquid of bottle brushes with a density well below the zero-field nematic phase. Our findings offer a strategy for self-assembly into three-dimensional open phases that may find applications in switchable photonics, filtration, and light-weight materials.

Methods for recovering a solvent from a fluid volume and methods of removing at least one compound from a nonpolar solvent

DOEpatents

Ginosar, Daniel M.; Wendt, Daniel S.; Petkovic, Lucia M.

2014-06-10

A method of removing a nonpolar solvent from a fluid volume that includes at least one nonpolar compound, such as a fat, an oil or a triglyceride, is provided. The method comprises contacting a fluid volume with an expanding gas to expand the nonpolar solvent and form a gas-expanded solvent. The gas-expanded solvent may have a substantially reduced density in comparison to the at least one nonpolar compound and/or a substantially reduced capacity to solubilize the nonpolar compound, causing the nonpolar compounds to separate from the gas-expanded nonpolar solvent into a separate liquid phase. The liquid phase including the at least one nonpolar compound may be separated from the gas-expanded solvent using conventional techniques. After separation of the liquid phase, at least one of the temperature and pressure may be reduced to separate the nonpolar solvent from the expanding gas such that the nonpolar solvent may be recovered and reused.

Experimental study on thermal characteristics of positive leader discharges using Mach-Zehnder interferometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, X., E-mail: zhouxuan12@mails.thu.edu.cn; Zeng, R.; Zhuang, C.

2015-06-15

Leader discharge is one of the main phases in long air gap breakdown, which is characterized by high temperature and high conductivity. It is of great importance to determine thermal characteristics of leader discharges. In this paper, a long-optical-path Mach-Zehnder interferometer was set up to measure the thermal parameters (thermal diameter, gas density, and gas temperature) of positive leader discharges in atmospheric air. IEC standard positive switching impulse voltages were applied to a near-one-meter point-plane air gap. Filamentary channels with high gas temperature and low density corresponding to leader discharges were observed as significant distortions in the interference fringe images.more » Typical diameters of the entire heated channel range from 1.5 mm to 3.5 mm with an average expansion velocity of 6.7 m/s. In contrast, typical diameters of the intensely heated region with a sharp gas density reduction range from 0.4 mm to 1.1 mm, about one third of the entire heated channel. The radial distribution of the gas density is calculated from the fringe displacements by performing an Abel inverse transform. The typical calculated gas density reduction in the center of a propagating leader channel is 80% to 90%, corresponding to a gas temperature of 1500 K to 3000 K based on the ideal gas law. Leaders tend to terminate if the central temperature is below 1500 K.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rotman, D.

Exxon chemical says it has made linear low-density polyethylene (LLDPE) using metallocene catalysts at its world-scale gas-phase plant in Mont Belvieu, TX. Exxon also says it has received a broad US patent that covers the use of metallocenes in gas-phase reactors that use condensing mode technology and that it plans to license the know-how. The moves, say industry experts, greatly strengthen Exxon`s position in metallocenes, particularly in pushing metallocene-based PE into commodity markets. The use of gas-phase technology {open_quotes}had to happen{close_quotes} to allow metallocene polymers to compete as commodities, says David Highfield, v.p. at Catalyst Consultants (Spring House, PA). {open_quotes}It`smore » very important and very significant in widening the scope of [metallocene] technology.{close_quotes}« less

Laser spectroscopy of a halocarbocation in the gas phase: CH2I+.

PubMed

Tao, Chong; Mukarakate, Calvin; Reid, Scott A

2006-07-26

We report the first gas-phase observation of the electronic spectrum of a simple halocarbocation, CH2I+. The ion was generated rotationally cold (Trot approximately 20 K) using pulsed discharge methods and was detected via laser spectroscopy. The identity of the spectral carrier was confirmed by modeling the rotational contour observed in the excitation spectra and by comparison of ground state vibrational frequencies determined by single vibronic level emission spectroscopy with Density Functional Theory (DFT) predictions. The transition was assigned as 3A1 <-- X1A1. This initial detection of the electronic spectrum of a halocarbocation in the gas phase should open new avenues for study of the structure and reactivity of these important ions.

The Effect of Gravity on the Combustion Synthesis of Porous Ceramics and Metal Matrix Composites

NASA Technical Reports Server (NTRS)

Moore, J. J.; Woodger, T. C.; Wolanski, T.; Yi, H. C.; Guigne, J. Y.

1997-01-01

Combustion synthesis (self propagating, high temperature synthesis-SHS) is a novel technique that is capable of producing many advanced materials. The ignition temperature (Tig) of such combustion synthesis reactions is often coincident with that of the lowest melting point reactant. The resultant liquid metal wets and spreads around the other solid reactant particles of higher melting points, thereby improving the reactant contact and kinetics, followed by formation of the required compounds. This ignition initiates a combustion propagating wave whose narrow reaction front rapidly travels through the reactants. Since this process is highly exothermic, the heat released by combustion often melts the reactant particles ahead of the combustion front and ignites the adjacent reactant layer, resulting in a self-sustaining reaction. Whenever a fluid phase (liquid or gas) is generated by the reaction system, gravity-driven phenomena can occur. Such phenomena include convective flows of fluid by conventional or unstable convection and settling of the higher density phases. A combustion process is often associated with various kinds of fluid flow. For instance, if the SHS reaction is carried out under inert or reactive gas atmospheres, or a volatile, e.g., B2O3, is deliberately introduced as a reactant, convective flows of the gas will occur due to a temperature gradient existing in the atmosphere when a combustion wave is initiated. The increased gas flow will produce a porous (or expanded) SHS product. Owing to the highly exothermic nature of many SHS reactions, liquid phase(s) can also form before, at, or after the combustion front. The huge temperature gradient at the combustion front can induce convective flows (conventional or unstable) of the liquid phase. Each of these types of convective fluid flow can change the combustion behavior of the synthesizing reaction, and, therefore, the resultant product microstructure. In addition, when two or more phases of different density are produced at or ahead of the propagating combustion front settling of the higher density phase will occur resulting in a non-uniform product microstructure and properties.

Continuum theory of phase separation kinetics for active Brownian particles.

PubMed

Stenhammar, Joakim; Tiribocchi, Adriano; Allen, Rosalind J; Marenduzzo, Davide; Cates, Michael E

2013-10-04

Active Brownian particles (ABPs), when subject to purely repulsive interactions, are known to undergo activity-induced phase separation broadly resembling an equilibrium (attraction-induced) gas-liquid coexistence. Here we present an accurate continuum theory for the dynamics of phase-separating ABPs, derived by direct coarse graining, capturing leading-order density gradient terms alongside an effective bulk free energy. Such gradient terms do not obey detailed balance; yet we find coarsening dynamics closely resembling that of equilibrium phase separation. Our continuum theory is numerically compared to large-scale direct simulations of ABPs and accurately accounts for domain growth kinetics, domain topologies, and coexistence densities.

Transfer-matrix study of a hard-square lattice gas with two kinds of particles and density anomaly

NASA Astrophysics Data System (ADS)

Oliveira, Tiago J.; Stilck, Jürgen F.

2015-09-01

Using transfer matrix and finite-size scaling methods, we study the thermodynamic behavior of a lattice gas with two kinds of particles on the square lattice. Only excluded volume interactions are considered, so that the model is athermal. Large particles exclude the site they occupy and its four first neighbors, while small particles exclude only their site. Two thermodynamic phases are found: a disordered phase where large particles occupy both sublattices with the same probability and an ordered phase where one of the two sublattices is preferentially occupied by them. The transition between these phases is continuous at small concentrations of the small particles and discontinuous at larger concentrations, both transitions are separated by a tricritical point. Estimates of the central charge suggest that the critical line is in the Ising universality class, while the tricritical point has tricritical Ising (Blume-Emery-Griffiths) exponents. The isobaric curves of the total density as functions of the fugacity of small or large particles display a minimum in the disordered phase.

Explosive desorption of icy grain mantles in dense clouds

NASA Technical Reports Server (NTRS)

Schutte, W. A.; Greenberg, J. M.

1991-01-01

The cycling of the condensible material in dense clouds between the gas phase and the icy grain mantles is investigated. In the model studied, desorption of the ice occurs due to grain mantle explosions when photochemically stored energy is released after transient heating by a cosmic ray particle. It is shown that, depending on the grain size distribution in dense clouds, explosive desorption can maintain up to about eight percent of the carbon in the form of CO in the gas phase at typical cloud densities.

Electrical impedance imaging in two-phase, gas-liquid flows: 1. Initial investigation

NASA Technical Reports Server (NTRS)

Lin, J. T.; Ovacik, L.; Jones, O. C.

1991-01-01

The determination of interfacial area density in two-phase, gas-liquid flows is one of the major elements impeding significant development of predictive tools based on the two-fluid model. Currently, these models require coupling of liquid and vapor at interfaces using constitutive equations which do not exist in any but the most rudimentary form. Work described herein represents the first step towards the development of Electrical Impedance Computed Tomography (EICT) for nonintrusive determination of interfacial structure and evolution in such flows.

Two-Dimensional Microdischarge Jet Array in Air: Characterization and Inactivation of Virus

NASA Astrophysics Data System (ADS)

Nayak, Gaurav

Cold atmospheric pressure plasmas (CAPs) have proven to be quite effective for surface disinfection, wound healing and even cancer treatment in recent years. One of the major societal challenges faced today is related to illness caused by food-borne bacteria and viruses, particularly in minimally processed, fresh or ready-to-eat foods. Gastroenteritis outbreaks, caused, for example, by the human Norovirus (NV) is a growing concern. Current used technologies seem not to be fully effective. In this work we focus on a possible solution based on CAP technology for surface disinfection. Many discharge sources have been studied for disinfection and the two major challenges faced are the use of expensive noble gases (Ar/He) by many plasma sources and the difficulty to scale up the plasma devices. The efficacies of these devices also vary for different plasma sources, making it difficult to compare results from different research groups. Also, the interaction of plasma with the biological matter is not understood well, particularly for virus. In this work, a two-dimensional array of micro dielectric barrier discharge is used to treat Feline Calicivirus (FCV), which is a surrogate for human Norovirus. The plasma source can be operated with an air flow rate (up to 94 standard liters per minute or slm). The use of such discharge source also raises important scientific questions which are addressed in this work. These questions include the effect of gas flow rate on discharge properties and the production of reactive species responsible for virus inactivation and the underlying inactivation mechanism. The plasma source is characterized via several diagnostic techniques such as current voltage measurements for electrical characterization and power measurements, optical emission spectroscopy (OES) to determine the gas temperature, cross-correlation spectroscopy (CCS) for microdischarge evolution and timescales, UV absorption spectroscopy to measure the O3 density, absolute IR OES to measure the O2(a 1Deltag) density and spectrophotometry to estimate the NOx species density in aqueous medium. The results show that the discharge activity is strongly dependent on the gas flow rate particularly for gas residence times comparable to the applied high voltage cycle. The maximum difference in gas temperature at extreme plasma conditions do not exceed 50 K. The NO density is found to be reducing with smaller gas residence time. It is found that the reduced field E/N is dependent on the flow rate. The observed variation in the electric field is attributed to the change in the neutral gas densities. Both gas residence time and humidity have an impact on the space-charge distribution. The O 3 density is found to increase with increasing power density and saturates at higher power above 12 W, and the maximum density of 1022 m-3 is achieved at an intermediate flow rate of 20 slm. An optimal condition for O2(a 1Deltag) generation is found that is a balance between power and gas residence. Higher specific energy leads to higher increase of O2(a 1Deltag) density as compared to the O3 density. It is also observed that the O2(a 1Deltag) to O3 density ratio could be controlled by the flow rate from 0.7 to almost 0. The discharge source is used for FCV inactivation on surfaces (in the gas phase) and suspended in solution. Discharge power and treatment time have strong effect on the reduction in virus titer, while exposure distance or flow rate have negligible effect. Humidity plays a major effect on FCV inactivation on surfaces, leading to complete inactivation (>4 log10) within 3 minutes of treatment. FCV inactivation can be explained by O3 in gas phase and RNS in liquid phase. Nonetheless synergistic effects of ROS and RNS cannot be excluded, as similar production rates of O3 and NOx in discharge are determined. The O2(a 1Deltag) density at conditions used for FCV treatment is at least 2 orders of magnitude lower than the ozone density and is not a dominant factor in the inactivation.

Single-Shot Visualization of Evolving Laser Wakefields Using an All-Optical Streak Camera

NASA Astrophysics Data System (ADS)

Li, Zhengyan; Tsai, Hai-En; Zhang, Xi; Pai, Chih-Hao; Chang, Yen-Yu; Zgadzaj, Rafal; Wang, Xiaoming; Khudik, V.; Shvets, G.; Downer, M. C.

2014-08-01

We visualize ps-time-scale evolution of an electron density bubble—a wake structure created in atmospheric density plasma by an intense ultrashort laser pulse—from the phase "streak" that the bubble imprints onto a probe pulse that crosses its path obliquely. Phase streaks, recovered in one shot using frequency-domain interferometric techniques, reveal the formation, propagation, and coalescence of the bubble within a 3 mm long ionized helium gas target. 3D particle-in-cell simulations validate the observed density-dependent bubble evolution, and correlate it with the generation of a quasimonoenergetic ˜100 MeV electron beam. The results provide a basis for understanding optimized electron acceleration at a plasma density ne≈2×1019 cm-3, inefficient acceleration at lower density, and dephasing limits at higher density.

Measuring the Densities of Aqueous Glasses at Cryogenic Temperatures.

PubMed

Shen, Chen; Julius, Ethan F; Tyree, Timothy J; Dan, Ritwik; Moreau, David W; Thorne, Robert

2017-06-28

We demonstrate a method for determining the vitreous phase cryogenic temperature densities of aqueous mixtures, and other samples that require rapid cooling, to prepare the desired cryogenic temperature phase. Microliter to picoliter size drops are cooled by projection into a liquid nitrogen-argon (N2-Ar) mixture. The cryogenic temperature phase of the drop is evaluated using a visual assay that correlates with X-ray diffraction measurements. The density of the liquid N2-Ar mixture is adjusted by adding N2 or Ar until the drop becomes neutrally buoyant. The density of this mixture and thus of the drop is determined using a test mass and Archimedes principle. With appropriate care in drop preparation, management of gas above the liquid cryogen mixture to minimize icing, and regular mixing of the cryogenic mixture to prevent density stratification and phase separation, densities accurate to <0.5% of drops as small as 50 pL can readily be determined. Measurements on aqueous cryoprotectant mixtures provide insight into cryoprotectant action, and provide quantitative data to facilitate thermal contraction matching in biological cryopreservation.

Starch-based aerogels: airy materials from amylose-sodium palmitate inclusion complexes

USDA-ARS?s Scientific Manuscript database

Aerogels are a class of interesting low density porous materials prepared by replacing the water phase contained within a hydrogel with a gas phase while maintaining the three dimensional network structure of the gel. The investigation of starch and hydrocolloid-based aerogels has received attentio...

Computational studies on the crystal structure, thermodynamic properties, detonation performance, and pyrolysis mechanism of 2,4,6,8-tetranitro-1,3,5,7-tetraazacubane as a novel high energy density material.

PubMed

Wang, Fang; Du, Hongchen; Zhang, Jianying; Gong, Xuedong

2011-10-27

Studies have suggested that octanitrocubane (ONC) is one of the most powerful non-nuclear high energy density material (HEDM) currently known. 2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane (TNTAC) studied in this work may also be a novel HEDM due to its high nitrogen content and crystal density. Density functional theory and molecular mechanics methods have been employed to study the crystal structure, IR spectrum, electronic structure, thermodynamic properties, gas-phase and condensed-phase heat of formation, detonation performance, and pyrolysis mechanism of TNTAC. The TNTAC has a predicted density of about 2.12 g/cm(3), and its detonation velocity (10.42 km/s) and detonation pressure (52.82 GPa) are higher than that of ONC. The crystalline packing is P2(1)2(1)2(1), and the corresponding cell parameters are Z = 4, a = 8.87 Å, b = 8.87 Å, and c = 11.47 Å. Both the density of states of the predicted crystal and the bond dissociation energy of the molecule in gas phase show that the cage C-N bond is the trigger bond during thermolysis. The activation energy of the pyrolysis initiation reaction obtained from the B3LYP/6-311++G(2df,2p) level is 125.98 kJ/mol, which indicates that TNTAC meets the thermal stability request as an exploitable HEDM.

Computational sensitivity study of spray dispersion and mixing on the fuel properties in a gas turbine combustor

NASA Astrophysics Data System (ADS)

Grosshans, Holger; Cao, Le; Fuchs, Laszlo; Szász, Robert-Zoltán

2017-04-01

A swirl stabilized gas turbine burner has been simulated in order to assess the effects of the fuel properties on spray dispersion and fuel-air mixing. The properties under consideration include fuel surface tension, viscosity and density. The turbulence of the gas phase is modeled applying the methodology of large eddy simulation whereas the dispersed liquid phase is described by Lagrangian particle tracking. The exchange of mass, momentum and energy between the two phases is accounted for by two-way coupling. Bag and stripping breakup regimes are considered for secondary droplet breakup, using the Reitz-Diwakar and the Taylor analogy breakup models. Moreover, a model for droplet evaporation is included. The results reveal a high sensitivity of the spray structure to variations of all investigated parameters. In particular, a decrease in the surface tension or the fuel viscosity, or an increase in the fuel density, lead to less stable liquid structures. As a consequence, smaller droplets are generated and the overall spray surface area increases, leading to faster evaporation and mixing. Furthermore, with the trajectories of the small droplets being strongly influenced by aerodynamic forces (and less by their own inertia), the spray is more affected by the turbulent structures of the gaseous phase and the spray dispersion is enhanced.

Shockwave compression of Ar gas at several initial densities

NASA Astrophysics Data System (ADS)

Dattelbaum, Dana M.; Goodwin, Peter M.; Garcia, Daniel B.; Gustavsen, Richard L.; Lang, John M.; Aslam, Tariq D.; Sheffield, Stephen A.; Gibson, Lloyd L.; Morris, John S.

2017-01-01

Experimental data of the principal Hugoniot locus of variable density gas-phase noble and molecular gases are rare. The majority of shock Hugoniot data is either from shock tube experiments on low-pressure gases or from plate impact experiments on cryogenic, liquefied gases. In both cases, physics regarding shock compressibility, thresholds for the on-set of shock-driven ionization, and even dissociation chemistry are difficult to infer for gases at intermediate densities. We have developed an experimental target design for gas gun-driven plate impact experiments on noble gases at initial pressures between 200-1000 psi. Using optical velocimetry, we are able to directly determine both the shock and particle velocities of the gas on the principal Hugoniot locus, as well as clearly differentiate ionization thresholds. The target design also results in multiply shocking the gas in a quasi-isentropic fashion yielding off-Hugoniot compression data. We describe the results of a series of plate impact experiments on Ar with starting densities between 0.02-0.05 g/cm3 at room temperature. Furthermore, by coupling optical fibers to the targets, we have measured the time-resolved optical emission from the shocked gas using a spectrometer coupled to an optical streak camera to spectrally-resolve the emission, and with a 5-color optical pyrometer for temperature determination.

Effect of resistivity profile on current decay time of initial phase of current quench in neon-gas-puff inducing disruptions of JT-60U

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kawakami, S.; Ohno, N.; Shibata, Y.

2013-11-15

According to an early work [Y. Shibata et al., Nucl. Fusion 50, 025015 (2010)] on the behavior of the plasma current decay in the JT-60U disruptive discharges caused by the radiative collapse with a massive neon-gas-puff, the increase of the internal inductance mainly determined the current decay time of plasma current during the initial phase of current quench. To investigate what determines the increase of the internal inductance, we focus attention on the relationship between the electron temperature (or the resistivity) profile and the time evolution of the current density profile and carry out numerical calculations. As a result, wemore » find the reason of the increase of the internal inductance: The current density profile at the start of the current quench is broader than an expected current density profile in the steady state, which is determined by the temperature (or resistivity) profile. The current density profile evolves into peaked one and the internal inductance is increasing.« less

Liquid and gas phase NMR spectra of 13CH313CHO acetaldehyde

NASA Astrophysics Data System (ADS)

Makulski, Włodzimierz; Wikieł, Agata J.

2018-01-01

The gas phase NMR experiments perform a vital role in establishing the magnetic shielding and spin-spin coupling constants which are free from intermolecular interactions, equivalent to the parameter of isolated molecules. This work is concerned with an acetaldehyde molecule. Small amounts of acetaldehyde 13CH313CHO in gaseous matrices of CO2 and Xe were studied using high-precision 1H and 13C NMR measurements. Results were extrapolated to the zero-density limit permitting the determinations of the 1H and 13C absolute nuclear magnetic shielding of an isolated acetaldehyde molecule. The difference between the experimental and recent theoretical DFT results is discussed. Several samples of 13CH313CHO dissolved in popular organic and inorganic solvents were also investigated. Gas-to-solution shifts show the influence of the association process when acetaldehyde is transferred from gas to liquid state. Several spin-spin coupling constants in the gas phase and in different solvents were precisely measured.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Ruilin; Yuan, Chengxun, E-mail: yuancx@hit.edu.cn, E-mail: zhouzx@hit.edu.cn; Jia, Jieshu

The interaction between microwave and large area plasma is crucially important for space communication. Gas pressure, input power, and plasma volume are critical to both the microwave electromagnetic wave phase shift and electron density. This paper presents a novel type of large coaxial gridded hollow cathode plasma having a 50 cm diameter and a 40 cm thickness. Microwave characteristics are studied using a microwave measurement system that includes two broadband antennae in the range from 2 GHz to 18 GHz. The phase shift under varying gas pressure and input power is shown. In addition, the electron density n{sub e}, whichmore » varies from 1.2 × 10{sup 16} m{sup −3} to 8.7 × 10{sup 16} m{sup −3} under different discharge conditions, is diagnosed by the microwave system. The measured results accord well with those acquired by Langmuir Probe measurement and show that the microwave properties in the large volume hollow cathode discharge significantly depend on the input power and gas pressure.« less

Determination of gas & liquid two-phase flow regime transitions in wellbore annulus by virtual mass force coefficient when gas cut

NASA Astrophysics Data System (ADS)

Qu, Junbo; Yan, Tie; Sun, Xiaofeng; Chen, Ye; Pan, Yi

2017-10-01

With the development of drilling technology to deeper stratum, overflowing especially gas cut occurs frequently, and then flow regime in wellbore annulus is from the original drilling fluid single-phase flow into gas & liquid two-phase flow. By using averaged two-fluid model equations and the basic principle of fluid mechanics to establish the continuity equations and momentum conservation equations of gas phase & liquid phase respectively. Relationship between pressure and density of gas & liquid was introduced to obtain hyperbolic equation, and get the expression of the dimensionless eigenvalue of the equation by using the characteristic line method, and analyze wellbore flow regime to get the critical gas content under different virtual mass force coefficients. Results show that the range of equation eigenvalues is getting smaller and smaller with the increase of gas content. When gas content reaches the critical point, the dimensionless eigenvalue of equation has no real solution, and the wellbore flow regime changed from bubble flow to bomb flow. When virtual mass force coefficients are 0.50, 0.60, 0.70 and 0.80 respectively, the critical gas contents are 0.32, 0.34, 0.37 and 0.39 respectively. The higher the coefficient of virtual mass force, the higher gas content in wellbore corresponding to the critical point of transition flow regime, which is in good agreement with previous experimental results. Therefore, it is possible to determine whether there is a real solution of the dimensionless eigenvalue of equation by virtual mass force coefficient and wellbore gas content, from which we can obtain the critical condition of wellbore flow regime transformation. It can provide theoretical support for the accurate judgment of the annular flow regime.

Periodic density modulation for quasi-phase-matching of optical frequency conversion is inefficient under shallow focusing and constant ambient pressure.

PubMed

Hadas, Itai; Bahabad, Alon

2016-09-01

The two main mechanisms of a periodic density modulation relevant to nonlinear optical conversion in a gas medium are spatial modulations of the index of refraction and of the number of emitters. For a one-dimensional model neglecting focusing and using a constant ambient pressure, it is shown theoretically and demonstrated numerically that the effects of these two mechanisms during frequency conversion cancel each other exactly. Under the considered conditions, this makes density modulation inefficient for quasi-phase-matching an optical frequency conversion process. This result is particularly relevant for high-order harmonic generation.

A Multiphase Model for the Intracluster Medium

NASA Technical Reports Server (NTRS)

Nagai, Daisuke; Sulkanen, Martin E.; Evrard, August E.

1999-01-01

Constraints on the clustered mass density of the universe derived from the observed population mean intracluster gas fraction of x-ray clusters may be biased by reliance on a single-phase assumption for the thermodynamic structure of the intracluster medium (ICM). We propose a descriptive model for multiphase structure in which a spherically symmetric ICM contains isobaric density perturbations with a radially dependent variance. Fixing the x-ray emission and emission weighted temperature, we explore two independently observable signatures of the model in the parameter space. For bremsstrahlung dominated emission, the central Sunyaev-Zel'dovich (SZ) decrement in the multiphase case is increased over the single-phase case and multiphase x-ray spectra in the range 0.1-20 keV are flatter in the continuum and exhibit stronger low energy emission lines than their single-phase counterpart. We quantify these effects for a fiducial 10e8 K cluster and demonstrate how the combination of SZ and x-ray spectroscopy can be used to identify a preferred location in the plane of the model parameter space. From these parameters the correct value of mean intracluster gas fraction in the multiphase model results, allowing an unbiased estimate of clustered mass density to he recovered.

Aging of Secondary Organic Aerosol from β-Pinene: Changes in Chemical Composition, Density and Morphology

NASA Astrophysics Data System (ADS)

Sarrafzadeh, M.; Hastie, D. R.

2013-12-01

Biogenic volatile organic compounds (VOC) are emitted in large quantities into the atmosphere. These VOC, which includes β-pinene, can react to produce secondary organic aerosols (SOA), which contribute to a substantial fraction of ambient organic aerosols and are known to adversely affect visibility, climate and health. Despite this, the current knowledge regarding the SOA composition, their physical properties and the chemical aging processes they undergo in the atmosphere is limited. In this study, chemical aging of SOA generated from the photooxidation of β-pinene was investigated in the York University smog chamber. The formation and aging of both gas and particle phase products were analyzed using an atmospheric pressure chemical ionization triple quadrupole mass spectrometer. The density of secondary organic matter was also simultaneously measured over the course of the aging experiments, allowing us to improve our understanding in changes in particle composition that may occur. In addition, particle phase and shape was investigated for generated particles from β-pinene oxidation by scanning electron microscope (SEM). Results of this work, including particle density and morphology will be presented as well as comparisons of gas and particle phase products time profiles during aging.

Automatic method for evaluating the activity of sourdough strains based on gas pressure measurements.

PubMed

Wick, M; Vanhoutte, J J; Adhemard, A; Turini, G; Lebeault, J M

2001-04-01

A new method is proposed for the evaluation of the activity of sourdough strains, based on gas pressure measurements in closed air-tight reactors. Gas pressure and pH were monitored on-line during the cultivation of commercial yeasts and heterofermentative lactic acid bacteria on a semi-synthetic medium with glucose as the major carbon source. Relative gas pressure evolution was compared both to glucose consumption and to acidification and growth. It became obvious that gas pressure evolution is related to glucose consumption kinetics. For each strain, a correlation was made between maximum gas pressure variation and amount of glucose consumed. The mass balance of CO2 in both liquid and gas phase demonstrated that around 90% of CO2 was recovered. Concerning biomass production, a linear relationship was found between log colony-forming units/ml and log pressure for both yeasts and bacteria during the exponential phase; and for yeasts, relative gas pressure evolution also followed optical density variation.

Investigation of the transition of multicycle AC operation in ISTTOK under edge electrode biasing

NASA Astrophysics Data System (ADS)

Malaquias, A.; Henriques, R. B.; Silva, C.; Figueiredo, H.; Nedzelskiy, I. S.; Fernandes, H.; Sharma, R.; Plyusnin, V. V.

2017-11-01

In this paper we present recent results obtained on plasma edge electrode biasing during AC discharges. The goal is to obtain experimental evidence on a number of plasma parameters that can play a role during the AC transition on the repeatability and reproducibility of AC operation. The control of the plasma density in the quiescent phase is made just before the AC transition by means of positive edge biasing leading to a transitory improved of density (30%-40%). Gas puff experiments show that the increase of background gas pressure during discharge led to a better success of the AC transition. The experimental results indicate that the increase of density during the AC transition induced by edge biasing is followed by an electron temperature drop. The drop in electron temperature leads in most cases the formation of runaway electrons. It has been observed that the runaway population during discharge flattop depends on the interplay between gas content and plasma density and temperature. The results also confirm that the correct balance of external magnetic fields is crucial during the AC transition phase where drift electron currents are formed. The results from the heavy ion beam diagnostic show that the formation of plasma current during consecutive AC transitions is asymmetric. Numerical simulations indicate that for some particular conditions this result could be reproduced from assuming the presence of two counter-currents during AC transition.

Raman spectral signatures as conformational probes of gas phase flexible molecules

NASA Astrophysics Data System (ADS)

Golan, Amir; Mayorkas, Nitzan; Rosenwaks, Salman; Bar, Ilana

2009-07-01

A novel application of ionization-loss stimulated Raman spectroscopy (ILSRS) for monitoring the spectral features of four conformers of a gas phase flexible molecule is reported. The Raman spectral signatures of four conformers of 2-phenylethylamine are well matched by the results of density functional theory calculations, showing bands uniquely identifying the structures. The measurement of spectral signatures by ILSRS in an extended spectral range, with a conventional laser source, is instrumental in facilitating the unraveling of intra- and intermolecular interactions that are significant in biological structure and activity.

Army Research Office and Air Force Office of Scientific Research Contractors’ Meeting in Chemical Propulsion Held in Arlington, Virginia on June 12-14, 2006

DTIC Science & Technology

2006-06-01

increasing the heat and mass transfer coefficients between the liquid phase and gas phase, (b) the spread of the spray over a wider angle [5], and the...counting. The density of the sample liquid in the vibrating tube is obtained from the resonant frequency of the vibrating system relative to the resonant...preparation of test gas mixtures of liquid fuels. We have compared the predictions of several current kinetic mechanisms for jet fuel and used these

Hyperons in the nuclear pasta phase

NASA Astrophysics Data System (ADS)

Menezes, Débora P.; Providência, Constança

2017-10-01

We have investigated under which conditions hyperons (particularly Λ s and Σ-s ) can be found in the nuclear pasta phase. As the density and temperature are larger and the electron fraction is smaller, the probability is greater that these particles appear, but always in very small amounts. Λ hyperons only occur in gas and in smaller amounts than would occur if matter were homogeneous, never with abundancies above 10-5. The amount of Σ- in the gas is at least two orders of magnitude smaller and can be disregarded in practical calculations.

Superfluid transition temperature in a trapped gas of Fermi atoms with a Feshbach resonance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ohashi, Y.; Institute of Physics, University of Tsukuba, Ibaraki 305; Griffin, A.

2003-03-01

We investigate strong-coupling effects on the superfluid phase transition in a gas of Fermi atoms with a Feshbach resonance. The Feshbach resonance describes a composite quasiboson that can give rise to an additional pairing interaction between the Fermi atoms. This attractive interaction becomes stronger as the threshold energy 2{nu} of the Feshbach resonance two-particle bound state is lowered. In a recent paper, we showed that in the uniform Fermi gas, this tunable pairing interaction naturally leads to a crossover from a BCS state to a Bose-Einstein condensate (BEC) of the Nozieres and Schmitt-Rink kind, in which the BCS-type superfluid phasemore » transition continuously changes into the BEC type as the threshold energy is decreased. In this paper, we extend our previous work by including the effect of a harmonic trap potential, treated within the local-density approximation. We also give results for both weak and strong coupling to the Feshbach resonance. We show that the BCS-BEC crossover phenomenon strongly modifies the shape of the atomic density profile at the superfluid phase-transition temperature T{sub c}, reflecting the change of the dominant particles going from Fermi atoms to composite bosons. In the BEC regime, these composite bosons are shown to first appear well above T{sub c}. We also discuss the 'phase diagram' above T{sub c} as a function of the tunable threshold energy 2{nu}. We introduce a characteristic temperature T*(2{nu}) describing the effective crossover in the normal phase from a Fermi gas of atoms to a gas of stable molecules.« less

Research on acting mechanism and behavior of a gas bubble in the air dense medium fluidized bed

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tao, X.; Chen, Q.; Yang, Y.

1996-12-31

Coal dry beneficiation with air-dense medium fluidized bed has now been established as a high efficiency dry separation technology, it is the application of fluidization technology to the coal preparation field. The tiny particle media forms an uniform and stable fluidized bed with a density acted by airflow, which is used to separate 80{micro}m to {approximately}6mm size coal. This technology has achieved satisfied industrialization results, and attracted the expert`s attention in the field. In fluidized bed, the interaction between gas and solid was mainly decided by the existence state of heavy media particles mass (position and distance) relative velocity ofmore » gas-solid two phase, as well turbulent action. A change of vertical gas-solid fluidizing state essentially is the one of a energy transforming process. For a coal separating process with air-dense medium fluidized bed, the gas bubble, producing a turbulent and stirring action in the bed, leads to two effects. It can promote a uniform distribution of heavy media particles, and a uniform and stability of a bed density. Otherwise it will decrease effective contacts between gas-solids two phases, producing a bigger gas bubble. Therefore controlling a gas bubble size in bed should be optimized. This paper analyzes mutual movement between gas-solid, and studies the gas bubble behavior in the bed. A mechanic mode and a separating process of coal in the bed is discussed. It aims to research the coal separating mechanism with air-dense fluidized bed.« less

Studies of nuclei under the extreme conditions of density, temperature, isospin asymmetry and the phase diagram of hadronic matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mekjian, Aram

2016-10-18

The main emphasis of the entire project is on issues having to do with medium energy and ultra-relativistic energy and heavy ion collisions. A major goal of both theory and experiment is to study properties of hot dense nuclear matter under various extreme conditions and to map out the phase diagram in density or chemical potential and temperature. My studies in medium energy nuclear collisions focused on the liquid-gas phase transition and cluster yields from such transitions. Here I developed both the statistical model of nuclear multi-fragmentation and also a mean field theory.

Structure and anomalous solubility for hard spheres in an associating lattice gas model.

PubMed

Szortyka, Marcia M; Girardi, Mauricio; Henriques, Vera B; Barbosa, Marcia C

2012-08-14

In this paper we investigate the solubility of a hard-sphere gas in a solvent modeled as an associating lattice gas. The solution phase diagram for solute at 5% is compared with the phase diagram of the original solute free model. Model properties are investigated both through Monte Carlo simulations and a cluster approximation. The model solubility is computed via simulations and is shown to exhibit a minimum as a function of temperature. The line of minimum solubility (TmS) coincides with the line of maximum density (TMD) for different solvent chemical potentials, in accordance with the literature on continuous realistic models and on the "cavity" picture.

HST/COS detection of a Ne VIII absorber towards PG 1407+265: an unambiguous tracer of collisionally ionized hot gas?

NASA Astrophysics Data System (ADS)

Hussain, T.; Muzahid, S.; Narayanan, A.; Srianand, R.; Wakker, B. P.; Charlton, J. C.; Pathak, A.

2015-01-01

We report the detection of Ne VIII in a zabs = 0.599 61 absorber towards the QSO PG1407+265 (zem= 0.94). Besides Ne VIII, absorption from H I Lyman series lines (H I λ1025-λ915), several other low (C II, N II, O II and S II), intermediate (C III, N III, N IV, O III, S IV and S V) and high (S VI, O VI and Ne VIII) ionization metal lines are detected. Disparity in the absorption line kinematics between different ions implies that the absorbing gas comprises of multiple ionization phases. The low and the intermediate ions (except S V) trace a compact (˜410 pc), metal-rich (Z ˜ Z⊙) and overdense (log nH ˜ -2.6) photoionized region that sustained star formation for a prolonged period. The high ions, Ne VIII and O VI, can be explained as arising in a low density (-5.3 ≤ log nH ≤ -5.0), metal-rich (Z ≳ Z⊙) and diffuse (˜180 kpc) photoionized gas. The S V, S VI and C IV [detected in the Faint Object Spectrograph (FOS) spectrum] require an intermediate photoionization phase with -4.2 < log nH < -3.5. Alternatively, a pure collisional ionization model, as used to explain the previous known Ne VIII absorbers, with 5.65 < log T < 5.72, can reproduce the S VI, O VI and Ne VIII column densities simultaneously in a single phase. However, even such models require an intermediate phase to reproduce any observable S V and/or C IV. Therefore, we conclude that when multiple phases are present, the presence of Ne VIII is not necessarily an unambiguous indication of collisionally ionized hot gas.

Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces.

PubMed

Asmuruf, Frans A; Besley, Nicholas A

2008-08-14

The near-edge x-ray absorption fine structure of benzene in the gas phase and adsorbed on the Au(111) and Pt(111) surfaces is studied with time dependent density functional theory. Excitation energies computed with hybrid exchange-correlation functionals are too low compared to experiment. However, after applying a constant shift the spectra are in good agreement with experiment. For benzene on the Au(111) surface, two bands arising from excitation to the e(2u)(pi(*)) and b(2g)(pi(*)) orbitals of benzene are observed for photon incidence parallel to the surface. On Pt(111) surface, a broader band arises from excitation to benzene orbitals that are mixed with the surface and have both sigma(*)(Pt-C) and pi(*) characters.

Gravitational Collapse of Spherical Interstellar Clouds

NASA Astrophysics Data System (ADS)

Ogino, Shinya; Tomisaka, Kohji; Nakamura, Fumitaka

1999-10-01

In this paper, the gravitational collapse of spherical interstellar clouds is discussed based on hydro\\-dynamical simulations. The evolution is divided into two phases: former runaway collapse phase, in which the central density increases greatly on a finite time scale, and later contraction, associated with accretion onto a newborn star. The initial density distribution is expressed using a ratio of the gravitational force to the pressure force alpha . The equation of state for a polytropic gas is used. The central, high-density part of the solution converges on a self-similar solution, which was first derived for the runaway collapse by Larson and Penston (LP). In the later accretion phase, gas behaves like a particle, and the infall speed is accelerated by the gravity of the central object. The solution at this stage is qualitatively similar to the inside-out similarity solutions first found by Shu. However, it is shown that the gas-inflow (accretion) rate is time-dependent, in contrast to the constant rate of the inside-out similarity solutions. For isothermal models in which the pressure is important, 1 <~ alpha <~ 3.35, the accretion rate reaches its maximum when the central part, which obeys the LP solution, contracts and accretes. On the other hand, in isothermal models in which gravity is dominant, alpha >~ 3.35, the accretion becomes most active at the epoch when the outer part of the cloud falls onto the center. The effect of the non-isothermal equation of state is discussed.

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases.

PubMed

Wasim, Fatima; Mahmood, Tariq; Ayub, Khurshid

2016-07-28

Density functional theory (DFT) calculations have been performed to study the response of polypyrrole towards nitrate ions in gas and aqueous phases. First, an accurate estimate of interaction energies is obtained by methods calibrated against the gold standard CCSD(T) method. Then, a number of low cost DFT methods are also evaluated for their ability to accurately estimate the binding energies of polymer-nitrate complexes. The low cost methods evaluated here include dispersion corrected potential (DCP), Grimme's D3 correction, counterpoise correction of the B3LYP method, and Minnesota functionals (M05-2X). The interaction energies calculated using the counterpoise (CP) correction and DCP methods at the B3LYP level are in better agreement with the interaction energies calculated using the calibrated methods. The interaction energies of an infinite polymer (polypyrrole) with nitrate ions are calculated by a variety of low cost methods in order to find the associated errors. The electronic and spectroscopic properties of polypyrrole oligomers nPy (where n = 1-9) and nPy-NO3(-) complexes are calculated, and then extrapolated for an infinite polymer through a second degree polynomial fit. Charge analysis, frontier molecular orbital (FMO) analysis and density of state studies also reveal the sensing ability of polypyrrole towards nitrate ions. Interaction energies, charge analysis and density of states analyses illustrate that the response of polypyrrole towards nitrate ions is considerably reduced in the aqueous medium (compared to the gas phase).

Ion/Ion Reactions with "Onium" Reagents: An Approach for the Gas-phase Transfer of Organic Cations to Multiply-Charged Anions

NASA Astrophysics Data System (ADS)

Gilbert, Joshua D.; Prentice, Boone M.; McLuckey, Scott A.

2015-05-01

The use of ion/ion reactions to effect gas-phase alkylation is demonstrated. Commonly used fixed-charge "onium" cations are well-suited for ion/ion reactions with multiply deprotonated analytes because of their tendency to form long-lived electrostatic complexes. Activation of these complexes results in an SN2 reaction that yields an alkylated anion with the loss of a neutral remnant of the reagent. This alkylation process forms the basis of a general method for alkylation of deprotonated analytes generated via electrospray, and is demonstrated on a variety of anionic sites. SN2 reactions of this nature are demonstrated empirically and characterized using density functional theory (DFT). This method for modification in the gas phase is extended to the transfer of larger and more complex R groups that can be used in later gas-phase synthesis steps. For example, N-cyclohexyl- N'-(2-morpholinoethyl)carbodiimide (CMC) is used to transfer a carbodiimide functionality to a peptide anion containing a carboxylic acid. Subsequent activation yields a selective reaction between the transferred carbodiimide group and a carboxylic acid, suggesting the carbodiimide functionality is retained through the transfer process. Many different R groups are transferable using this method, allowing for new possibilities for charge manipulation and derivatization in the gas phase.

Polarizability of acetanilide and RDX in the crystal: effect of molecular geometry

NASA Astrophysics Data System (ADS)

Tsiaousis, D.; Munn, R. W.; Smith, P. J.; Popelier, P. L. A.

2004-10-01

Density-functional theory with the B3LYP functional at the 6-311++G** level is used to calculate the dipole moment and the static polarizability for acetanilide and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) in their in-crystal structures. For acetanilide the dipole moment is 2{1}/{2}% larger than for the gas-phase structure and for RDX (where there is a gross geometry change) it is 15% larger. The polarizability for the in-crystal structure is smaller than for the gas-phase structure by 3% for both species, whereas the in-crystal effective optical polarizability is larger than the gas-phase static polarizability for both crystals. Hence, effects in addition to the molecular geometry change in the crystal must be considered in order to interpret the effective polarizability completely.

Separation mechanism of chiral impurities, ephedrine and pseudoephedrine, found in amphetamine-type substances using achiral modifiers in the gas phase.

PubMed

Holness, Howard K; Jamal, Adeel; Mebel, Alexander; Almirall, José R

2012-11-01

A new mechanism is proposed that describes the gas-phase separation of chiral molecules found in amphetamine-type substances (ATS) by the use of high-resolution ion mobility spectrometry (IMS). Straight-chain achiral alcohols of increasing carbon chain length, from methanol to n-octanol, are used as drift gas modifiers in IMS to highlight the mechanism proposed for gas-phase separations of these chiral molecules. The results suggest the possibility of using these achiral modifiers to separate the chiral molecules (R,S) and (S,R)-ephedrine and (S,S) and (R,R)-pseudoephedrine which contain an internal hydroxyl group at the first chiral center and an amino group at the other chiral center. Ionization was achieved with an electrospray source, the ions were introduced into an IMS with a resolving power of 80, and the resulting ion clusters were characterized with a coupled quadrupole mass spectrometer detector. A complementary computational study conducted at the density functional B3LYP/6-31g level of theory for the electronic structure of the analyte-modifier clusters was also performed, and showed either "bridged" or "independent" binding. The combined experimental and simulation data support the proposed mechanism for gas-phase chiral separations using achiral modifiers in the gas phase, thus enhancing the potential to conduct fast chiral separations with relative ease and efficiency.

Recent ICRF coupling experiments on EAST

NASA Astrophysics Data System (ADS)

Yuqing, YANG; Xinjun, ZHANG; Yanping, ZHAO; Chengming, QIN; Yan, CHENG; Yuzhou, MAO; Hua, YANG; Jianhua, WANG; Shuai, YUAN; Lei, WANG; Songqing, JU; Gen, CHEN; Xu, DENG; Kai, ZHANG; Baonian, WAN; Jiangang, LI; Yuntao, SONG; Xianzu, GONG; Jinping, QIAN; Tao, ZHANG

2018-04-01

Recent ion cyclotron resonance frequency (ICRF) coupling experiments for optimizing ICRF heating in high power discharge were performed on EAST. The coupling experiments were focus on antenna phasing and gas puffing, which were performed separately on two ports of the ion cyclotron resonance heating (ICRH) system of EAST. The antenna phasing was performed on the I-port antenna, which consists of four toroidally spaced radiating straps operating in multiple phasing cases; the coupling performance was better under low wave number | {k}\\parallel | (ranging from 4.5 to 6.5). By fuelling the plasma from gas injectors, placed as uniformly spaced array from top to bottom at each side limiter of the B-port antenna, which works in dipole phasing, the coupling resistance of the B-port antenna increased obviously. Furthermore, the coupling resistance of the I-port antenna was insensitive to a smaller rate of gas puffing but when the gas injection rate was more than a certain value (>1021s‑1), a sharp increase in the coupling resistance of the I-port antenna occurred, which was mainly caused by the toroidal asymmetric boundary density arising from gas puffing. A more specific analysis is given in the paper.

DIPPR Project 871 For 1995 - Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for Methyl Benzoate, Ethyl Benzoate, (R)-(+)-Limonene, Tert-Amyl Methyl Ether, Trans-Crotonaldehyde, and

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steele, W.V.

2002-07-01

Ideal-gas enthalpies of formation of methyl benzoate, ethyl benzoate, (R)-(+)-limonene, tert-amyl methyl ether, trans-crotonaldehyde, and diethylene glycol are reported. The standard energy of combustion and hence standard enthalpy of formation of each compound in the liquid phase has been measured using an oxygen rotating-bomb calorimeter without rotation. Vapor pressures were measured to a pressure limit of 270 kPa or the lower decomposition point for each of the six compounds using a twin ebulliometric apparatus. Liquid-phase densities along the saturation line were measured for each compound over a range of temperature (ambient to a maximum of 548 K). A differential scanningmore » calorimeter was used to measure two-phase (liquid + vapor) heat capacities for each compound in the temperature region ambient to the critical temperature or lower decomposition point. For methyl benzoate and tert-amyl methyl ether, critical temperatures and critical densities were determined from the DSC results and corresponding critical pressures derived from the fitting procedures. Fitting procedures were used to derive critical temperatures, critical pressures, and critical densities for each of the remaining compounds. The results of the measurements were combined to derive a series of thermophysical properties including critical temperature, critical density, critical pressure, acentric factor, enthalpies of vaporization (restricted to within {+-}50 K of the temperature region of the experimentally determined vapor pressures), and heat capacities along the saturation line. Wagner-type vapor-pressure equations were derived for each compound. All measured and derived values were compared with those obtained in a search of the literature. Recommended critical parameters are listed for each of the compounds studied. Group-additivity parameters, useful in the application of the Benson gas-phase group-contribution correlations, were derived.« less

Galactic Spiral Shocks with Thermal Instability in Vertically Stratified Disks

NASA Astrophysics Data System (ADS)

Kim, Chang-Goo; Kim, W.; Ostriker, E. C.

2010-01-01

Galactic spiral shocks are dominant morphological features and believed to be responsible for substructure formation of spiral arms in disk galaxies. They can also provide a large amount of kinetic energy for the interstellar gas by tapping the rotational energy. We use numerical hydrodynamic simulations to investigate dynamics and structure of spiral shocks with thermal instability in vertically stratified galactic disks. We initially consider an isothermal disk in vertical hydrostatic equilibrium and let it evolve under interstellar cooling and heating. Due to cooling and heating, the disk rapidly turns to a dense slab near the midplane surrounded by rarefied gas at high-altitude regions. The imposed stellar spiral potential develops a vertically curved shock that exhibits strong flapping motions along the direction perpendicular to the arm. The flows across the spiral shock are characterized by transitions from rarefied to dense phases at the shock and from dense to rarefied phases at the postshock expansion zone. The shock flapping motions stirs the disk, supplying the gas with random kinetic energy. For a model resembling the galactic disk near the solar neighborhood, the density-weighted vertical velocity dispersions are 2 km/s for the rarefied gas and 1 km/s for the dense gas. The shock compression in this model reduces an amount of the rarefied gas from 29% to 19% by mass. Despite the flapping motions, the time-averaged profiles of surface density are similar to those of the one-dimensional counterparts, and the vertical density distribution is overall consistent with effective hydrostatic equilibrium. When self-gravity is included, the shock compression forms large gravitationally bound condensations with virial ratio of about 2 and typical masses of 0.5 to one million solar masses, comparable to the Jeans mass.

Computational phase diagrams of noble gas hydrates under pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teeratchanan, Pattanasak, E-mail: s1270872@sms.ed.ac.uk; Hermann, Andreas, E-mail: a.hermann@ed.ac.uk

2015-10-21

We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-I{sub h}, ice-I{sub c}, ice-II, and C{sub 0} interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogenmore » hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C{sub 0} water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C{sub 0} hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems.« less

Velocity field measurement in gas-liquid metal two-phase flow with use of PIV and neutron radiography techniques.

PubMed

Saito, Y; Mishima, K; Tobita, Y; Suzuki, T; Matsubayashi, M

2004-10-01

To establish reasonable safety concepts for the realization of commercial liquid-metal fast breeder reactors, it is indispensable to demonstrate that the release of excessive energy due to re-criticality of molten core could be prevented even if a severe core damage accident took place. Two-phase flow due to the boiling of fuel-steel mixture in the molten core pool has a larger liquid-to-gas density ratio and higher surface tension in comparison with those of ordinary two-phase flows such as air-water flow. In this study, to investigate the effect of the recirculation flow on the bubble behavior, visualization and measurement of nitrogen gas-molten lead bismuth in a rectangular tank was performed by using neutron radiography and particle image velocimetry techniques. Measured flow parameters include flow regime, two-dimensional void distribution, and liquid velocity field in the tank. The present technique is applicable to the measurement of velocity fields and void fraction, and the basic characteristics of gas-liquid metal two-phase mixture were clarified.

Molecular structure and interactions in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide.

PubMed

Dhumal, Nilesh R; Noack, Kristina; Kiefer, Johannes; Kim, Hyung J

2014-04-03

Electronic structure theory (density functional and Møller-Plesset perturbation theory) and vibrational spectroscopy (FT-IR and Raman) are employed to study molecular interactions in the room-temperature ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide. Different conformers of a cation-anion pair based on their molecular interactions are simulated in the gas phase and in a dielectric continuum solvent environment. Although the ordering of conformers in energy varies with theoretical methods, their predictions for three lowest energy conformers in the gas phase are similar. Strong C-H---N interactions between the acidic hydrogen atom of the cation imidazole ring and the nitrogen atom of the anion are predicted for either the lowest or second lowest energy conformer. In a continuum solvent, different theoretical methods yield the same ion-pair conformation for the lowest energy state. In both phases, the density functional method predicts that the anion is in a trans conformation in the lowest energy ion pair state. The theoretical results are compared with experimental observations from Raman scattering and IR absorption spectroscopies and manifestations of the molecular interactions in the vibrational spectra are discussed. The directions of the frequency shifts of the characteristic vibrations relative to the free anion and cation are explained by calculating the difference electron density coupled with electron density topography.

Computer modeling of in terferograms of flowing plasma and determination of the phase shift

NASA Astrophysics Data System (ADS)

Blažek, J.; Kříž, P.; Stach, V.

2000-03-01

Interferograms of the flowing gas contain information about the phase shift between the object and the reference beams. The determination of the phase shift is the first step in getting information about the inner distribution of the density in cylindrically symmetric discharges. Slightly modified Takeda method based on the Fourier transformation is applied to determine the phase information from the interferogram. The least squares spline approximation is used for approximation and smoothing intensity profiles. At the same time, cubic splines with their end-knots conditions naturally realize “hanning windows” eliminating unwanted edge effects. For the purpose of numerical testing of the method, we developed a code that for a density given in advance reconstructs the corresponding interferogram.

Protomers of benzocaine: solvent and permittivity dependence.

PubMed

Warnke, Stephan; Seo, Jongcheol; Boschmans, Jasper; Sobott, Frank; Scrivens, James H; Bleiholder, Christian; Bowers, Michael T; Gewinner, Sandy; Schöllkopf, Wieland; Pagel, Kevin; von Helden, Gert

2015-04-01

The immediate environment of a molecule can have a profound influence on its properties. Benzocaine, the ethyl ester of para-aminobenzoic acid that finds an application as a local anesthetic, is found to adopt in its protonated form at least two populations of distinct structures in the gas phase, and their relative intensities strongly depend on the properties of the solvent used in the electrospray ionization process. Here, we combine IR-vibrational spectroscopy with ion mobility-mass spectrometry to yield gas-phase IR spectra of simultaneously m/z and drift-time-resolved species of benzocaine. The results allow for an unambiguous identification of two protomeric species: the N- and O-protonated forms. Density functional theory calculations link these structures to the most stable solution and gas-phase structures, respectively, with the electric properties of the surrounding medium being the main determinant for the preferred protonation site. The fact that the N-protonated form of benzocaine can be found in the gas phase is owed to kinetic trapping of the solution-phase structure during transfer into the experimental setup. These observations confirm earlier studies on similar molecules where N- and O-protonation have been suggested.

Two-dimensional ice mapping of molecular cores

NASA Astrophysics Data System (ADS)

Noble, J. A.; Fraser, H. J.; Pontoppidan, K. M.; Craigon, A. M.

2017-06-01

We present maps of the column densities of H2O, CO2 and CO ices towards the molecular cores B 35A, DC 274.2-00.4, BHR 59 and DC 300.7-01.0. These ice maps, probing spatial distances in molecular cores as low as 2200 au, challenge the traditional hypothesis that the denser the region observed, the more ice is present, providing evidence that the relationships between solid molecular species are more varied than the generic picture we often adopt to model gas-grain chemical processes and explain feedback between solid phase processes and gas phase abundances. We present the first combined solid-gas maps of a single molecular species, based upon observations of both CO ice and gas phase C18O towards B 35A, a star-forming dense core in Orion. We conclude that molecular species in the solid phase are powerful tracers of 'small-scale' chemical diversity, prior to the onset of star formation. With a component analysis approach, we can probe the solid phase chemistry of a region at a level of detail greater than that provided by statistical analyses or generic conclusions drawn from single pointing line-of-sight observations alone.

Ternary Free-Energy Entropic Lattice Boltzmann Model with a High Density Ratio

NASA Astrophysics Data System (ADS)

Wöhrwag, M.; Semprebon, C.; Mazloomi Moqaddam, A.; Karlin, I.; Kusumaatmaja, H.

2018-06-01

A thermodynamically consistent free energy model for fluid flows comprised of one gas and two liquid components is presented and implemented using the entropic lattice Boltzmann scheme. The model allows a high density ratio, up to the order of O (103), between the liquid and gas phases, and a broad range of surface tension ratios, covering partial wetting states where Neumann triangles are formed, and full wetting states where complete encapsulation of one of the fluid components is observed. We further demonstrate that we can capture the bouncing, adhesive, and insertive regimes for the binary collisions between immiscible droplets suspended in air. Our approach opens up a vast range of multiphase flow applications involving one gas and several liquid components.

Symmetry-broken states in a system of interacting bosons on a two-leg ladder with a uniform Abelian gauge field

NASA Astrophysics Data System (ADS)

Greschner, S.; Piraud, M.; Heidrich-Meisner, F.; McCulloch, I. P.; Schollwöck, U.; Vekua, T.

2016-12-01

We study the quantum phases of bosons with repulsive contact interactions on a two-leg ladder in the presence of a uniform Abelian gauge field. The model realizes many interesting states, including Meissner phases, vortex fluids, vortex lattices, charge density waves, and the biased-ladder phase. Our work focuses on the subset of these states that breaks a discrete symmetry. We use density matrix renormalization group simulations to demonstrate the existence of three vortex-lattice states at different vortex densities and we characterize the phase transitions from these phases into neighboring states. Furthermore, we provide an intuitive explanation of the chiral-current reversal effect that is tied to some of these vortex lattices. We also study a charge-density-wave state that exists at 1/4 particle filling at large interaction strengths and flux values close to half a flux quantum. By changing the system parameters, this state can transition into a completely gapped vortex-lattice Mott-insulating state. We elucidate the stability of these phases against nearest-neighbor interactions on the rungs of the ladder relevant for experimental realizations with a synthetic lattice dimension. A charge-density-wave state at 1/3 particle filling can be stabilized for flux values close to half a flux quantum and for very strong on-site interactions in the presence of strong repulsion on the rungs. Finally, we analytically describe the emergence of these phases in the low-density regime, and, in particular, we obtain the boundaries of the biased-ladder phase, i.e., the phase that features a density imbalance between the legs. We make contact with recent quantum-gas experiments that realized related models and discuss signatures of these quantum states in experimentally accessible observables.

Observations of the eruptions of July 22 and August 7, 1980, at Mount St. Helens, Washington

USGS Publications Warehouse

Hoblitt, Richard P.

1986-01-01

The explosive eruptions of July 22 and August 7, 1980, at Mount St. Helens, Wash., both included multiple eruptive pulses. The beginnings of three of the pulses-two on July 22 and one on August 7-were witnessed and photographed. Each of these three began with a fountain of gases and pyroclasts that collapsed around the vent and generated a pyroclastic density flow. Significant vertical-eruption columns developed only after the density flows were generated. This behavior is attributable to either an increase in the gas content of the eruption jet or a decrease in vent radius with time. An increase in the gas content may have occurred as the vent was cleared (by expulsion of a plug of pyroclasts) or as the eruption began to tap deeper, gas-rich magma after first expelling the upper, gas-depleted part of the magma body. An effective decrease of the vent radius with time may have occurred as the eruption originated from progressively deeper levels in the vent. All of these processes-vent clearing; tapping of deeper, gas-rich magma; and effective decrease in vent radius-probably operated to some extent. A 'relief-valve' mechanism is proposed here to account for the occurrence of multiple eruptive pulses. This mechanism requires that the conduit above the magma body be filled with a bed of pyroclasts, and that the vesiculation rate in the magma body be inadequate to sustain continuous eruption. During a repose interval, vesiculation of the magma body would cause gas to flow upward through the bed of pyroclasts. If the rate at which the magma produced gas exceeded the rate at which gas escaped to the atmosphere, the vertical pressure difference across the bed of pyroclastic debris would increase, as would the gas-flow rate. Eventually a gas-flow rate would be achieved that would suddenly diminish the ability of the bed to maintain a pressure difference between the magma body and the atmosphere. The bed of pyroclasts would then be expelled (that is, the relief valve would open) and an eruption would commence. During the eruption, gas would be lost faster than it could be replaced by vesiculation, so the gas-flow rate in the conduit would decrease. Eventually the gas-flow rate would decrease to a value that would be inadequate to expel pyroclasts, so the conduit would again become choked with pyroclasts (that is, the relief valve would close). Another period of repose would commence. The eruption/repose sequence would be repeated until gas-production rates were inadequate to reopen the valve, either because the depth of the pyroclast bed had become too great, the volatile content of the magma had become too low, or the magma had been expended. A timed sequence of photographs of a pyroclastic density flow on August 7 indicates that, in general, the velocity of the flow front was determined by the underlying topography. Observations and details of the velocity/topography relationship suggest that both pyroclastic flows and pyroclastic surges formed. The following mechanism is consistent with the data. During initial fountain collapse and when the flow passed over steep, irregular terrain, a highly inflated suspension of gases and pyroclasts formed. In this suspension, the pyroclasts underwent rapid differential settling according to size and density; a relatively low-concentration, fine-grained upper phase formed over a relatively high-concentration coarse-grained phase. The low-particle-concentration phase (the pyroclastic surge) was subject to lower internal friction than the basal high-concentration phase (the pyroclastic flow), and so accelerated away from it. The surge advanced until it had deposited so much of its solid fraction that its net density became less than that of the ambient air. At this point it rose convectively off the ground, quickly decelerated, and was overtaken by the pyroclastic flow. The behavior of the flow of August 7 suggests that a pyroclastic density flow probably expands through the ingestion of ai

Critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point using the combination of the Tompa model and the van der Waals equation.

PubMed

Gençaslan, Mustafa; Keskin, Mustafa

2012-02-14

We combine the modified Tompa model with the van der Waals equation to study critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point. The van Laar point is coined by Meijer and it is the only point at which the mathematical double point curve is stable. It is the intersection of the tricritical point and the double critical end point. We calculate the critical lines as a function of χ(1) and χ(2), the density of type I molecules and the density of type II molecules for various values of the system parameters; hence the global phase diagrams are presented and discussed in the density-density plane. We also investigate the connectivity of critical lines at the van Laar point and its vicinity and discuss these connections according to the Scott and van Konynenburg classifications. It is also found that the critical lines and phase behavior are extremely sensitive to small modifications in the system parameters. © 2012 American Institute of Physics

Gas-Phase Interaction of Anions with Polyisobutylenes: Collision-Induced Dissociation Study and Quantum Chemical Modeling.

PubMed

Nagy, Lajos; Kuki, Ákos; Deák, György; Purgel, Mihály; Vékony, Ádám; Zsuga, Miklós; Kéki, Sándor

2016-09-01

The gas-phase interaction of anions including fluoride, chloride, bromide, iodide, ethyl sulfate, chlorate, and nitrate with polyisobutylene (PIB) derivatives was studied using collision-induced dissociation (CID). The gas-phase adducts of anions with PIBs ([PIB + anion](-)) were generated from the electrosprayed solution of PIBs in the presence of the corresponding anions. The so-formed adducts subjected to CID showed a loss of anion at different characteristic collision energies, thus allowing the study of the strength of interaction between the anions and nonpolar PIBs having different end-groups. The values of characteristic collision energies (the energy needed to obtain 50% fragmentation) obtained by CID experiments correlated linearly with the binding enthalpies between the anion and PIB, as determined by density functional theory calculations. In the case of halide ions, the critical energies for dissociation, that is, the binding enthalpies for [PIB + anion](-) adducts, increased in the order of I(-) < Br(-) < Cl(-) < F(-). Furthermore, it was found that the binding enthalpies for the adducts formed with halide ions decreased approximately with the square radius of the halide ion, suggesting that the strength of interaction is mainly determined by the "surface" charge density of the halide ion. In addition, the characteristic collision energy versus the number of isobutylene units revealed a linear dependence.

Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers.

PubMed

Boschmans, Jasper; Jacobs, Sam; Williams, Jonathan P; Palmer, Martin; Richardson, Keith; Giles, Kevin; Lapthorn, Cris; Herrebout, Wouter A; Lemière, Filip; Sobott, Frank

2016-06-20

Electrospray ion mobility-mass spectrometry (IM-MS) data show that for some small molecules, two (or even more) ions with identical sum formula and mass, but distinct drift times are observed. In spite of showing their own unique and characteristic fragmentation spectra in MS/MS, no configurational or constitutional isomers are found to be present in solution. Instead the observation and separation of such ions appears to be inherent to their gas-phase behaviour during ion mobility experiments. The origin of multiple drift times is thought to be the result of protonation site isomers ('protomers'). Although some important properties of protomers have been highlighted by other studies, correlating the experimental collision cross-sections (CCSs) with calculated values has proven to be a major difficulty. As a model, this study uses the pharmaceutical compound melphalan and a number of related molecules with alternative (gas-phase) protonation sites. Our study combines density functional theory (DFT) calculations with modified MobCal methods (e.g. nitrogen-based Trajectory Method algorithm) for the calculation of theoretical CCS values. Calculated structures can be linked to experimentally observed signals, and a strong correlation is found between the difference of the calculated dipole moments of the protomer pairs and their experimental CCS separation.

The Lifetimes of Phases in High-mass Star-forming Regions

NASA Astrophysics Data System (ADS)

Battersby, Cara; Bally, John; Svoboda, Brian

2017-02-01

High-mass stars form within star clusters from dense, molecular regions (DMRs), but is the process of cluster formation slow and hydrostatic or quick and dynamic? We link the physical properties of high-mass star-forming regions with their evolutionary stage in a systematic way, using Herschel and Spitzer data. In order to produce a robust estimate of the relative lifetimes of these regions, we compare the fraction of DMRs above a column density associated with high-mass star formation, N(H2) > 0.4-2.5 × 1022 cm-2, in the “starless” (no signature of stars ≳10 {M}⊙ forming) and star-forming phases in a 2° × 2° region of the Galactic Plane centered at ℓ = 30°. Of regions capable of forming high-mass stars on ˜1 pc scales, the starless (or embedded beyond detection) phase occupies about 60%-70% of the DMR lifetime, and the star-forming phase occupies about 30%-40%. These relative lifetimes are robust over a wide range of thresholds. We outline a method by which relative lifetimes can be anchored to absolute lifetimes from large-scale surveys of methanol masers and UCHII regions. A simplistic application of this method estimates the absolute lifetime of the starless phase to be 0.2-1.7 Myr (about 0.6-4.1 fiducial cloud free-fall times) and the star-forming phase to be 0.1-0.7 Myr (about 0.4-2.4 free-fall times), but these are highly uncertain. This work uniquely investigates the star-forming nature of high column density gas pixel by pixel, and our results demonstrate that the majority of high column density gas is in a starless or embedded phase.

Superfluid density of states and pseudogap phenomenon in the BCS-BEC crossover regime of a superfluid Fermi gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Watanabe, Ryota; Tsuchiya, Shunji; CREST

2010-10-15

We investigate single-particle excitations and strong-coupling effects in the BCS-BEC crossover regime of a superfluid Fermi gas. Including phase and amplitude fluctuations of the superfluid order parameter within a T-matrix theory, we calculate the superfluid density of states (DOS), as well as single-particle spectral weight, over the entire BCS-BEC crossover region below the superfluid transition temperature T{sub c}. We clarify how the pseudogap in the normal state evolves into the superfluid gap, as one passes through T{sub c}. While the pseudogap in DOS continuously evolves into the superfluid gap in the weak-coupling BCS regime, the superfluid gap in the crossovermore » region is shown to appear in DOS after the pseudogap disappears below T{sub c}. In the phase diagram with respect to the temperature and interaction strength, we determine the region where strong pairing fluctuations dominate over single-particle properties of the system. Our results would be useful for the study of strong-coupling phenomena in the BCS-BEC crossover regime of a superfluid Fermi gas.« less

Photoballistics of volcanic jet activity at Stromboli, Italy

NASA Technical Reports Server (NTRS)

Chouet, B.; Hamisevicz, N.; Mcgetchin, T. R.

1974-01-01

Two night eruptions of the volcano Stromboli were studied through 70-mm photography. Single-camera techniques were used. Particle sphericity, constant velocity in the frame, and radial symmetry were assumed. Properties of the particulate phase found through analysis include: particle size, velocity, total number of particles ejected, angular dispersion and distribution in the jet, time variation of particle size and apparent velocity distribution, averaged volume flux, and kinetic energy carried by the condensed phase. The frequency distributions of particle size and apparent velocities are found to be approximately log normal. The properties of the gas phase were inferred from the fact that it was the transporting medium for the condensed phase. Gas velocity and time variation, volume flux of gas, dynamic pressure, mass erupted, and density were estimated. A CO2-H2O mixture is possible for the observed eruptions. The flow was subsonic. Velocity variations may be explained by an organ pipe resonance. Particle collimation may be produced by a Magnus effect.

Conformational analysis of quinine and its pseudo enantiomer quinidine: a combined jet-cooled spectroscopy and vibrational circular dichroism study.

PubMed

Sen, Ananya; Bouchet, Aude; Lepère, Valeria; Le Barbu-Debus, Katia; Scuderi, D; Piuzzi, F; Zehnacker-Rentien, A

2012-08-16

Laser-desorbed quinine and quinidine have been studied in the gas phase by combining supersonic expansion with laser spectroscopy, namely, laser-induced fluorescence (LIF), resonance-enhanced multiphoton ionization (REMPI), and IR-UV double resonance experiments. Density funtional theory (DFT) calculations have been done in conjunction with the experimental work. The first electronic transition of quinine and quinidine is of π-π* nature, and the studied molecules weakly fluoresce in the gas phase, in contrast to what was observed in solution (Qin, W. W.; et al. J. Phys. Chem. C2009, 113, 11790). The two pseudo enantiomers quinine and quinidine show limited differences in the gas phase; their main conformation is of open type as it is in solution. However, vibrational circular dichroism (VCD) experiments in solution show that additional conformers exist in condensed phase for quinidine, which are not observed for quinine. This difference in behavior between the two pseudo enantiomers is discussed.

Highly ionized collimated outflow from HE 0238-1904

NASA Astrophysics Data System (ADS)

Muzahid, S.; Srianand, R.; Savage, B. D.; Narayanan, A.; Mohan, V.; Dewangan, G. C.

2012-07-01

We present a detailed analysis of a highly ionized, multiphased and collimated outflowing gas detected through O V, O VI, Ne VIII and Mg X absorption associated with the QSO HE 0238-1904 (zem≃ 0.629). Based on the similarities in the absorption-line profiles and estimated covering fractions, we find that the O VI and Ne VIII absorption trace the same phase of the absorbing gas. Simple photoionization models can reproduce the observed ?, ? and ? from a single phase whereas the low-ionization species (e.g. N III, N IV and O IV) originate from a different phase. The measured ? ratio is found to be remarkably similar (within a factor of ˜2) in several individual absorption components kinematically spread over ˜1800 km s-1. Under photoionization this requires a fine-tuning between hydrogen density (nH) and the distance of the absorbing gas from the Quasi Stellar Object (QSO). Alternatively, this can also be explained by collisional ionization in hot gas with T≥ 105.7 K. Long-term stability favours the absorbing gas being located outside the broad-line region. We speculate that the collimated flow of such a hot gas could possibly be triggered by the radio jet interaction.

Experimental and theoretical study on DPPH radical scavenging mechanism of some chalcone quinoline derivatives

NASA Astrophysics Data System (ADS)

Hamlaoui, Ikram; Bencheraiet, Reguia; Bensegueni, Rafik; Bencharif, Mustapha

2018-03-01

In this study, the antioxidant capacity of three chalcone derivatives was evaluated by DPPH free radical scavenging. Experimental data showed low antioxidant activity (IC50±SD) of these molecules in comparison with BHT. The mechanism of DPPH radical scavenging elucidated by means of density functional theory (DFT) calculations. The tested compounds and their corresponding radicals and anions were optimized using B3LYP functional with 6-31G (d,p) basis set in the gas phase. The C-PCM model was used to perform solvent medium calculations. On the basis of theoretical calculations, it was shown that HAT mechanism was predominant in the gas phase, whereas SET-PT and SPLET mechanisms were favored in the presence of the solvent. Moreover, the HOMO orbitals and spin density distribution was evaluated to predict the probable sites for free radical attack.

How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thakkar, Ajit J., E-mail: ajit@unb.ca; Wu, Taozhe

2015-10-14

Static electronic dipole polarizabilities for 135 molecules are calculated using second-order Møller-Plesset perturbation theory and six density functionals recently recommended for polarizabilities. Comparison is made with the best gas-phase experimental data. The lowest mean absolute percent deviations from the best experimental values for all 135 molecules are 3.03% and 3.08% for the LC-τHCTH and M11 functionals, respectively. Excluding the eight extreme outliers for which the experimental values are almost certainly in error, the mean absolute percent deviation for the remaining 127 molecules drops to 2.42% and 2.48% for the LC-τHCTH and M11 functionals, respectively. Detailed comparison enables us to identifymore » 32 molecules for which the discrepancy between the calculated and experimental values warrants further investigation.« less

Experimental Study of the Exciton Gas-Liquid Transition in Coupled Quantum Wells.

PubMed

Misra, Subhradeep; Stern, Michael; Joshua, Arjun; Umansky, Vladimir; Bar-Joseph, Israel

2018-01-26

We study the exciton gas-liquid transition in GaAs/AlGaAs coupled quantum wells. Below a critical temperature, T_{C}=4.8  K, and above a threshold laser power density the system undergoes a phase transition into a liquid state. We determine the density-temperature phase diagram over the temperature range 0.1-4.8 K. We find that the latent heat increases linearly with temperature at T≲1.1  K, similarly to a Bose-Einstein condensate transition, and becomes constant at 1.1≲T<4.8  K. Resonant Rayleigh scattering measurements reveal that the disorder in the sample is strongly suppressed and the diffusion coefficient sharply increases with decreasing temperature at T

Experimental Study of the Exciton Gas-Liquid Transition in Coupled Quantum Wells

NASA Astrophysics Data System (ADS)

Misra, Subhradeep; Stern, Michael; Joshua, Arjun; Umansky, Vladimir; Bar-Joseph, Israel

2018-01-01

We study the exciton gas-liquid transition in GaAs /AlGaAs coupled quantum wells. Below a critical temperature, TC=4.8 K , and above a threshold laser power density the system undergoes a phase transition into a liquid state. We determine the density-temperature phase diagram over the temperature range 0.1-4.8 K. We find that the latent heat increases linearly with temperature at T ≲1.1 K , similarly to a Bose-Einstein condensate transition, and becomes constant at 1.1 ≲T <4.8 K . Resonant Rayleigh scattering measurements reveal that the disorder in the sample is strongly suppressed and the diffusion coefficient sharply increases with decreasing temperature at T

Astrochemistry at the Cryogenic Storage Ring

NASA Astrophysics Data System (ADS)

Kreckel, Holger; Becker, Arno; Blaum, Klaus; Breitenfeldt, Christian; George, Sebastian; Göck, Jürgen; Grieser, Manfred; Grussie, Florian; Guerin, Elisabeth; Heber, Oded; Karthein, Jonas; Krantz, Claude; Meyer, Christian; Mishra, Preeti; Novotny, Oldrich; O'Connor, Aodh; Saurabh, Sunny; Schippers, Stefan; Spruck, Kaija; Kumar, S. Sunil; Urbain, Xavier; Vogel, Stephen; von Hahn, Robert; Wilhelm, Patrick; Wolf, Andreas; Zajfman, Daniel

2017-01-01

Almost 200 different molecular species have been identified in space, and this number continues to grow steadily. This surprising molecular diversity bears witness to an active reaction network, in which molecular ions are the main drivers of chemistry in the gas phase. To study these reactions under controlled conditions in the laboratory is a major experimental challenge. The new Cryogenic Storage Ring (CSR) that has recently been commissioned at the Max Planck Institute for Nuclear Physics in Heidelberg will serve as an ideal testbed to study cold molecular ions in the gas phase. With residual gas densities of <140 cm-3 and temperatures below 10K, the CSR will allow for merged beams collision studies involving molecular ions, neutral atoms, free electrons and photons under true interstellar conditions.

Antiplasmodial Drugs in the Gas Phase: A CID and DFT Study of Quinolon-4( 1H)-Imine Derivatives

NASA Astrophysics Data System (ADS)

Amorim Madeira, Paulo J.; Sitoe, Ana Raquel Fernandes; Gonçalves, Daniel; Rodrigues, Tiago; Guedes, Rita C.; Lopes, Francisca; Moreira, Rui; Bronze, M. Rosário

2014-09-01

The gas-phase behavior of 12 quinolon-4( 1H)-imine derivatives with antiplasmodial activity was investigated using electrospray ionization tandem mass spectrometry together with collision induced dissociation and density functional theory (DFT) calculations. The most probable protonation site was predicted by calculating the proton affinity (PA) values for each possible protonation site and it was found to be the imine nitrogen for all compounds under study. Fragmentation pathways of the protonated molecules were proposed and the assignment of product ion structures was performed taking into account theoretical calculations. The nature of the quinoline substituent was found to influence the gas-phase behavior of the compounds under study. The data acquired allowed to bracket the proton affinity of the quinolin-4-imine scaffold, which can be a useful starting point to choose appropriate references for determining PA values of this scaffold.

Oxygen transport as a structure probe for heterogeneous polymeric systems

NASA Astrophysics Data System (ADS)

Hu, Yushan

Although permeability of small molecules is often measured as an important performance property, deeper analysis of the transport characteristics provides insight into polymer structure, especially if used in combination with other characterization techniques. Transport of small gas molecules senses the permeable amorphous structure and probes the nature of free volume. This work focuses on oxygen transport, supplemented with other methods of physical analysis, as a probe for: (1) the nature of free volume and crystalline morphology in the crystallized glassy state, (2) the nature of free volume and hierarchical structure in liquid crystalline polymers, and (3) the role of dispersed polyamide phase geometry on oxygen barrier properties of poly(ethylene terephthalate) (PET)/polyamide blends. In the first part, the improvement in oxygen-barrier properties of glassy polyesters by crystallization was examined. Examples included poly(ethylene naphthalate) (PEN), and a copolymer based on PET in which 55 mol% terephthalate was replaced with 4,4'-bibenzoate. Explanation of the unexpectedly high solubility of crystallized PEN required a two-phase transport model consisting of an impermeable crystalline phase of constant density and a permeable amorphous phase of variable density. The resulting relationship between oxygen solubility and amorphous phase density was consistent with free volume concepts of gas sorption. In the second part, oxygen barrier properties of liquid crystalline (LC) polyesters based on poly(diethylene glycol 4,4'-bibenzoate) (PDEGBB) were studied. This study extended the 2-phase transport model for oxygen transport of non-LC crystalline polymers to a smectic LCP. It was possible to systematically vary the solid state structure of (PDEGBB) from LC glass to crystallized LC glass. The results were consistent with a liquid crystalline state intermediate between the permeable amorphous glass and the impermeable 3-dimensional crystal. In this interpretation, LC order naturally led to inherently low gas solubility. In the third part, improvement of gas-barrier properties of poly(ethylene terephthalate) (PET) by blending with an aromatic polyamide, either poly(m-xylylene adipamide) (MXD6) or a copolyamide based on MXD6 in which 12 mol% adipamide was replaced with isophthalamide (MXD6-12I), was studied. Aromatic polyamides provided higher barrier than aliphatic polyamides, and unlike aliphatic polyamides, the aromatic polyamides retained high barrier under conditions of high humidity, making them more suitable for beverage packaging applications. (Abstract shortened by UMI.)

Methylsilane derived silicon carbide particle coatings produced by fluid-bed chemical vapor deposition

NASA Astrophysics Data System (ADS)

Miller, James Henry

This report describes the research effort that was undertaken to develop and understand processing techniques for the deposition of both low and high density SiC coatings from a non-halide precursor, in support of the Generation IV Gas-Cooled Fast Reactor (GFR) fuel development program. The research was conducted in two phases. In the first phase, the feasibility of producing both porous SiC coatings and dense SiC coatings on surrogate fuel particles by fluidized bed chemical vapor deposition (FBCVD) using gas mixtures of methylsilane and argon was demonstrated. In the second phase, a combined experimental and modeling effort was carried out in order to gain an understanding of the deposition mechanisms that result in either porous or dense SiC coatings, depending on the coating conditions. For this second phase effort, a simplified (compared to the fluid bed) single-substrate chemical vapor deposition (CVD) system was employed. Based on the experimental and modeling results, the deposition of SiC from methylsilane is controlled by the extent of gas-phase reaction, and is therefore highly sensitive to temperature. The results show that all SiC coatings are due to the surface adsorption of species that result from gas-phase reactions. The model terms these gas-borne species embryos, and while the model does not include a prediction of coating morphology, a comparison of the model and experimental results indicates that the morphology of the coatings is controlled by the nucleation and growth of the embryos. The coating that results from small embryos (embryos with only two Si-C pairs) appears relatively dense and continuous, while the coating that results from larger embryos becomes less continuous and more nodular as embryo size increases. At some point in the growth of embryos they cease to behave as molecular species and instead behave as particles that grow by either agglomeration or by incorporation of molecular species on their surface. As these particles adhere to the substrate surface and become fixed in place by surface deposition in the interstices between adjacent particles, a low density coating consisting of these particles results.

Fluctuations and symmetry energy in nuclear fragmentation dynamics.

PubMed

Colonna, M

2013-01-25

Within a dynamical description of nuclear fragmentation, based on the liquid-gas phase transition scenario, we explore the relation between neutron-proton density fluctuations and nuclear symmetry energy. We show that, along the fragmentation path, isovector fluctuations follow the evolution of the local density and approach an equilibrium value connected to the local symmetry energy. Higher-density regions are characterized by smaller average asymmetry and narrower isotopic distributions. This dynamical analysis points out that fragment final state isospin fluctuations can probe the symmetry energy of the density domains from which fragments originate.

Computing gas solubility in reservoir waters for environmental chemistry applications: the role of satellite observations

NASA Astrophysics Data System (ADS)

Rosa, R.; Lima, I.; Ramos, F.; Bambace, L.; Assireu, A.; Stech, J.; Novo, E.; Lorenzeti, L.

Atmospheric greenhouse gases concentration has increased during the past centuries basically due to biogenic and pyrogenic anthopogenic emissions Recent investigations have shown that gas emission methane as an important example from tropical hydroelectric reservoirs may comprise a considerable fraction of the total anthropogenic bulk In order to evaluate the concentration of gases of potential importance in environmental chemistry the solubility of such gases have been collected and converted into a uniform format using the Henry s law which states that the solubility of a gas in a liquid is directly proportional to its partial pressure However the Henry s law can be derived as a function of temperature density molar mixing ratio in the aqueous phase and molar mass of water In this paper we show that due to the complex temperature variation and water composition measured in brazilian tropical reservoirs as Serra da Mesa and Manso expressive secular variation on the traditional solubility constants concentration of a species in the aqueous phase by the partial pressure of that species in the gas phase can change in a rate of approximately 30 in 6 decades This estimation comes from a computational analysis of temperature variation measured during 6 months in Serra da Mesa and Manso reservoirs taking into account a simulated density and molar mass variation of the aqueous composition in these environments As an important global change issue from this preliminary analysis we discuss its role in the current estimations on the concentration emission rates

Superfluid state of atomic 6Li in a magnetic trap

NASA Astrophysics Data System (ADS)

Houbiers, M.; Ferwerda, R.; Stoof, H. T. C.; McAlexander, W. I.; Sackett, C. A.; Hulet, R. G.

1997-12-01

We report on a study of the superfluid state of spin-polarized atomic 6Li confined in a magnetic trap. Density profiles of this degenerate Fermi gas and the spatial distribution of the BCS order parameter are calculated in the local-density approximation. The critical temperature is determined as a function of the number of particles in the trap. Furthermore, we consider the mechanical stability of an interacting two-component Fermi gas, in the case of both attractive and repulsive interatomic interactions. For spin-polarized 6Li we also calculate the decay rate of the gas and show that within the mechanically stable regime of phase space, the lifetime is long enough to perform experiments on the gas below and above the critical temperature if a bias magnetic field of about 5 T is applied. Moreover, we propose that a measurement of the decay rate of the system might signal the presence of the superfluid state.

Solid-state harmonics beyond the atomic limit.

PubMed

Ndabashimiye, Georges; Ghimire, Shambhu; Wu, Mengxi; Browne, Dana A; Schafer, Kenneth J; Gaarde, Mette B; Reis, David A

2016-06-23

Strong-field laser excitation of solids can produce extremely nonlinear electronic and optical behaviour. As recently demonstrated, this includes the generation of high harmonics extending into the vacuum-ultraviolet and extreme-ultraviolet regions of the electromagnetic spectrum. High harmonic generation is shown to occur fundamentally differently in solids and in dilute atomic gases. How the microscopic mechanisms in the solid and the gas differ remains a topic of intense debate. Here we report a direct comparison of high harmonic generation in the solid and gas phases of argon and krypton. Owing to the weak van der Waals interaction, rare (noble)-gas solids are a near-ideal medium in which to study the role of high density and periodicity in the generation process. We find that the high harmonic generation spectra from the rare-gas solids exhibit multiple plateaus extending well beyond the atomic limit of the corresponding gas-phase harmonics measured under similar conditions. The appearance of multiple plateaus indicates strong interband couplings involving multiple single-particle bands. We also compare the dependence of the solid and gas harmonic yield on laser ellipticity and find that they are similar, suggesting the importance of electron-hole recollision in these solids. This implies that gas-phase methods such as polarization gating for attosecond pulse generation and orbital tomography could be realized in solids.

Time resolved Thomson scattering diagnostic of pulsed gas metal arc welding (GMAW) process

NASA Astrophysics Data System (ADS)

Kühn-Kauffeldt, M.; Marquès, J. L.; Schein, J.

2014-11-01

In this work a Thomson scattering diagnostic technique was applied to obtain time resolved electron temperature and density values during a gas metal arc welding (GMAW) process. The investigated GMAW process was run with aluminum wire (AlMg 4,5 Mn) with 1.2 mm diameter as a wire electrode, argon as a shielding gas and peak currents in the range of 400 A. Time resolved measurements could be achieved by triggering the laser pulse at shifted time positions with respect to the current pulse driving the process. Time evaluation of resulting electron temperatures and densities is used to investigate the state of the plasma in different phases of the current pulse and to determine the influence of the metal vapor and droplets on the plasma properties.

Study of nanosecond discharges in H2-air mixtures at atmospheric pressure for plasma assisted combustion applications

NASA Astrophysics Data System (ADS)

Kobayashi, Sumire; Bonaventura, Zdeněk; Tholin, Fabien; Popov, Nikolay A.; Bourdon, Anne

2017-07-01

This paper presents 2D simulations of nanosecond discharges between two point electrodes for four different H2-air mixtures defined by their equivalence ratios ϕ (i.e. φ =0, air, φ =0.3, lean mixture, φ =1, stoichiometric mixture and φ =1.5, rich mixture) at atmospheric pressure and at an initial temperature of 1000 K. In a first step, we have shown that the mixture composition has only a very small influence on the discharge dynamics and structure during the streamer phase and up to the formation of the plasma channel between the two point electrodes in H2-air mixtures with φ \\in [0,1.5]. However, as the plasma channel is formed slightly earlier as the equivalence ratio increases, for a given voltage pulse, the duration of the nanosecond spark phase increases as the equivalence ratio increases. As expected, we have shown that excited states of N2 (and in particular N2(A)) and radicals (and in particular O(D), O(P), H and OH) are very efficiently produced during the voltage pulse after the start of the spark phase. After the voltage pulse, and up to 100 ns, the densities of excited states of N2 and of O(D) decrease. Conversely, most of the O(P), H and OH radicals are produced after the voltage pulse due to the dissociative quenching of electronically excited N2. As for radicals, the gas temperature starts increasing after the start of the spark phase. For all studied mixtures, the density of O(P) atoms and the gas temperature reach their maxima after the end of the voltage pulse and the densities of O(P), H and OH radicals and the maximal gas temperature increase as the equivalence ratio increases. We have shown that the production of radicals is the highest on the discharge axis and the distribution of species after the voltage pulse and up to 100 ns has a larger diameter between the electrodes than close to both electrode tips. As for species, the temperature distribution presents two hot spots close to the point electrode tips. The non-uniform distributions of radical densities and gas temperature obtained after the nanosecond voltage pulse provide accurate initial conditions for 2D reactive flow codes to study the combustion ignition on longer timescales and compare with experiments.

Visualisation by high resolution synchrotron X-ray phase contrast micro-tomography of gas films on submerged superhydrophobic leaves.

PubMed

Lauridsen, Torsten; Glavina, Kyriaki; Colmer, Timothy David; Winkel, Anders; Irvine, Sarah; Lefmann, Kim; Feidenhans'l, Robert; Pedersen, Ole

2014-10-01

Floods can completely submerge terrestrial plants but some wetland species can sustain O2 and CO2 exchange with the environment via gas films forming on superhydrophobic leaf surfaces. We used high resolution synchrotron X-ray phase contrast micro-tomography in a novel approach to visualise gas films on submerged leaves of common cordgrass (Spartina anglica). 3D tomograms enabled a hitherto unmatched level of detail regarding the micro-topography of leaf gas films. Gas films formed only on the superhydrophobic adaxial leaf side (water droplet contact angle, Φ=162°) but not on the abaxial side (Φ=135°). The adaxial side of the leaves of common cordgrass is plicate with a longitudinal system of parallel grooves and ridges and the vast majority of the gas film volume was found in large ∼180μm deep elongated triangular volumes in the grooves and these volumes were connected to each neighbouring groove via a fine network of gas tubules (∼1.7μm diameter) across the ridges. In addition to the gas film retained on the leaf exterior, the X-ray phase contrast micro-tomography also successfully distinguished gas spaces internally in the leaf tissues, and the tissue porosity (gas volume per unit tissue volume) ranged from 6.3% to 20.3% in tip and base leaf segments, respectively. We conclude that X-ray phase contrast micro-tomography is a powerful tool to obtain quantitative data of exterior gas features on biological samples because of the significant difference in electron density between air, biological tissues and water. Copyright © 2014 Elsevier Inc. All rights reserved.

Supermode-density-wave-polariton condensation with a Bose–Einstein condensate in a multimode cavity

PubMed Central

Kollár, Alicia J.; Papageorge, Alexander T.; Vaidya, Varun D.; Guo, Yudan; Keeling, Jonathan; Lev, Benjamin L.

2017-01-01

Phase transitions, where observable properties of a many-body system change discontinuously, can occur in both open and closed systems. By placing cold atoms in optical cavities and inducing strong coupling between light and excitations of the atoms, one can experimentally study phase transitions of open quantum systems. Here we observe and study a non-equilibrium phase transition, the condensation of supermode-density-wave polaritons. These polaritons are formed from a superposition of cavity photon eigenmodes (a supermode), coupled to atomic density waves of a quantum gas. As the cavity supports multiple photon spatial modes and because the light–matter coupling can be comparable to the energy splitting of these modes, the composition of the supermode polariton is changed by the light–matter coupling on condensation. By demonstrating the ability to observe and understand density-wave-polariton condensation in the few-mode-degenerate cavity regime, our results show the potential to study similar questions in fully multimode cavities. PMID:28211455

Probing density and spin correlations in two-dimensional Hubbard model with ultracold fermions

NASA Astrophysics Data System (ADS)

Chan, Chun Fai; Drewes, Jan Henning; Gall, Marcell; Wurz, Nicola; Cocchi, Eugenio; Miller, Luke; Pertot, Daniel; Brennecke, Ferdinand; Koehl, Michael

2017-04-01

Quantum gases of interacting fermionic atoms in optical lattices is a promising candidate to study strongly correlated quantum phases of the Hubbard model such as the Mott-insulator, spin-ordered phases, or in particular d-wave superconductivity. We experimentally realise the two-dimensional Hubbard model by loading a quantum degenerate Fermi gas of 40 K atoms into a three-dimensional optical lattice geometry. High-resolution absorption imaging in combination with radiofrequency spectroscopy is applied to spatially resolve the atomic distribution in a single 2D layer. We investigate in local measurements of spatial correlations in both the density and spin sector as a function of filling, temperature and interaction strength. In the density sector, we compare the local density fluctuations and the global thermodynamic quantities, and in the spin sector, we observe the onset of non-local spin correlation, signalling the emergence of the anti-ferromagnetic phase. We would report our recent experimental endeavours to investigate further down in temperature in the spin sector.

Collective many-body bounce in the breathing-mode oscillations of a finite-temperature Tonks-Girardeau gas

NASA Astrophysics Data System (ADS)

Kheruntsyan, Karen; Atas, Yasar; Bouchoule, Isabelle; Gangardt, Dimitri

2017-04-01

We analyse the breathing-mode oscillations of a harmonically quenched Tonks-Giradeau (TG) gas using an exact finite-temperature dynamical theory. We predict a striking collective manifestation of impenetrability-a collective many-body bounce effect. The effect, while being invisible in the evolution of the in situ density profile of the gas, can be revealed through a nontrivial periodic narrowing of its momentum distribution, taking place at twice the rate of the fundamental breathing-mode frequency of oscillations of the density profile. We identify physical regimes for observing the many-body bounce and construct the respective nonequilibrium phase diagram as a function of the quench strength and the initial equilibrium temperature of the gas. We also develop a finite-temperature hydrodynamic theory of the TG gas, wherein the many-body bounce is explained by an increased thermodynamic pressure during the isentropic compression cycle, which acts as a potential barrier for the particles to bounce off.

Ejection of Particles from the Free Surface of Shock-Loaded Lead into Vacuum and Gas Medium

NASA Astrophysics Data System (ADS)

Ogorodnikov, V. A.; Mikhailov, A. L.; Erunov, S. V.; Antipov, M. V.; Fedorov, A. V.; Syrunin, M. A.; Kulakov, E. V.; Kleshchevnikov, O. A.; Yurtov, I. V.; Utenkov, A. A.; Finyushin, S. A.; Chudakov, E. A.; Kalashnikov, D. A.; Pupkov, A. S.; Chapaev, A. V.; Mishanov, A. V.; Glushikhin, V. V.; Fedoseev, A. V.; Tagirov, R. R.; Kostyukov, S. A.; Tagirova, I. Yu.; Saprykina, E. V.

2017-12-01

The presence and behavior of a gas-metal interfacial layer at the free surface of shock-wave driven flying vehicles in gases of various compositions and densities has not been sufficiently studied so far. We present new comparative data on "dusting" from the free surface of lead into vacuum and gas as dependent on the surface roughness, pressure amplitude at the shock-wave front, and phase state of the material. Methods of estimating the mass flux of ejected particles in the presence of a gas medium at the free metal surface are proposed.

Supersonic beams at high particle densities: model description beyond the ideal gas approximation.

PubMed

Christen, Wolfgang; Rademann, Klaus; Even, Uzi

2010-10-28

Supersonic molecular beams constitute a very powerful technique in modern chemical physics. They offer several unique features such as a directed, collision-free flow of particles, very high luminosity, and an unsurpassed strong adiabatic cooling during the jet expansion. While it is generally recognized that their maximum flow velocity depends on the molecular weight and the temperature of the working fluid in the stagnation reservoir, not a lot is known on the effects of elevated particle densities. Frequently, the characteristics of supersonic beams are treated in diverse approximations of an ideal gas expansion. In these simplified model descriptions, the real gas character of fluid systems is ignored, although particle associations are responsible for fundamental processes such as the formation of clusters, both in the reservoir at increased densities and during the jet expansion. In this contribution, the various assumptions of ideal gas treatments of supersonic beams and their shortcomings are reviewed. It is shown in detail that a straightforward thermodynamic approach considering the initial and final enthalpy is capable of characterizing the terminal mean beam velocity, even at the liquid-vapor phase boundary and the critical point. Fluid properties are obtained using the most accurate equations of state available at present. This procedure provides the opportunity to naturally include the dramatic effects of nonideal gas behavior for a large variety of fluid systems. Besides the prediction of the terminal flow velocity, thermodynamic models of isentropic jet expansions permit an estimate of the upper limit of the beam temperature and the amount of condensation in the beam. These descriptions can even be extended to include spinodal decomposition processes, thus providing a generally applicable tool for investigating the two-phase region of high supersaturations not easily accessible otherwise.

Reaction of iminopropadienones with amines: mechanistic explanations of zwitterionic intermediate, ketene and ketenimine formation.

PubMed

Koch, Rainer; Finnerty, Justin J; Bruhn, Torsten; Borget, Fabien; Wentrup, Curt

2008-09-25

The complex reaction of thermally generated iminopropadienones with amines in the gas phase and upon matrix deposition and its varying product composition is investigated using density functional theory. In the high energy gas phase addition a single amine molecule reacts readily with iminopropadienone with the decisive step being a 1,3-hydrogen shift and activation barriers of at least 100 kJ/mol. In accordance with the experiment, the formation of ketenes is favored. In the condensed phase of an amine matrix, the utilization of amine dimers both as reagents and as explicit solvents lowers the activation energy required to a feasible 20-30 kJ/mol and predicts ketenimines as the main products, as observed experimentally.

Size and density sorting of dust grains in SPH simulations of protoplanetary discs

NASA Astrophysics Data System (ADS)

Pignatale, F. C.; Gonzalez, J.-F.; Cuello, Nicolas; Bourdon, Bernard; Fitoussi, Caroline

2017-07-01

The size and density of dust grains determine their response to gas drag in protoplanetary discs. Aerodynamical (size × density) sorting is one of the proposed mechanisms to explain the grain properties and chemical fractionation of chondrites. However, the efficiency of aerodynamical sorting and the location in the disc in which it could occur are still unknown. Although the effects of grain sizes and growth in discs have been widely studied, a simultaneous analysis including dust composition is missing. In this work, we present the dynamical evolution and growth of multicomponent dust in a protoplanetary disc using a 3D, two-fluid (gas+dust) smoothed particle hydrodynamics code. We find that the dust vertical settling is characterized by two phases: a density-driven phase that leads to a vertical chemical sorting of dust and a size-driven phase that enhances the amount of lighter material in the mid-plane. We also see an efficient radial chemical sorting of the dust at large scales. We find that dust particles are aerodynamically sorted in the inner disc. The disc becomes sub-solar in its Fe/Si ratio on the surface since the early stage of evolution but sub-solar Fe/Si can be also found in the outer disc-mid-plane at late stages. Aggregates in the disc mimic the physical and chemical properties of chondrites, suggesting that aerodynamical sorting played an important role in determining their final structure.

Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol - gasoline predicted by DFT method.

PubMed

Neto, A F G; Lopes, F S; Carvalho, E V; Huda, M N; Neto, A M J C; Machado, N T

2015-10-01

This paper presents a theoretical study using density functional theory to calculate thermodynamics properties of major molecules compounds at gas phase of fuels like gasoline, ethanol, and gasoline-ethanol mixture in thermal equilibrium on temperature range up to 1500 K. We simulated a composition of gasoline mixture with ethanol for a thorough study of thermal energy, enthalpy, Gibbs free energy, entropy, heat capacity at constant pressure with respect to temperature in order to study the influence caused by ethanol as an additive to gasoline. We used semi-empirical computational methods as well in order to know the efficiency of other methods to simulate fuels through this methodology. In addition, the ethanol influence through the changes in percentage fractions of chemical energy released in combustion reaction and the variations on thermal properties for autoignition temperatures of fuels was analyzed. We verified how ethanol reduces the chemical energy released by gasoline combustion and how at low temperatures the gas phase fuels in thermal equilibrium have similar thermodynamic behavior. Theoretical results were compared with experimental data, when available, and showed agreement. Graphical Abstract Thermodynamic analysis of fuels in gas phase.

Phase velocity enhancement of linear explosive shock tubes

NASA Astrophysics Data System (ADS)

Loiseau, Jason; Serge, Matthew; Szirti, Daniel; Higgins, Andrew; Tanguay, Vincent

2011-06-01

Strong, high density shocks can be generated by sequentially detonating a hollow cylinder of explosives surrounding a thin-walled, pressurized tube. Implosion of the tube results in a pinch that travels at the detonation velocity of the explosive and acts like a piston to drive a shock into the gas ahead of it. In order to increase the maximum shock velocities that can be obtained, a phase velocity generator can be used to drag an oblique detonation wave along the gas tube at a velocity much higher than the base detonation velocity of the explosive. Since yielding and failure of the gas tube is the primary limitation of these devices, it is desirable to retain the dynamic confinement effects of a heavy-walled tamper without interfering with operation of the phase velocity generator. This was accomplished by cutting a slit into the tamper and introducing a phased detonation wave such that it asymmetrically wraps around the gas tube. This type of configuration has been previously experimentally verified to produce very strong shocks but the post-shock pressure and shock velocity limits have not been investigated. This study measured the shock trajectory for various fill pressures and phase velocities to ascertain the limiting effects of tube yield, detonation obliquity and pinch aspect ratio.

Riemannian geometry of thermodynamics and systems with repulsive power-law interactions.

PubMed

Ruppeiner, George

2005-07-01

A Riemannian geometric theory of thermodynamics based on the postulate that the curvature scalar R is proportional to the inverse free energy density is used to investigate three-dimensional fluid systems of identical classical point particles interacting with each other via a power-law potential energy gamma r(-alpha) . Such systems are useful in modeling melting transitions. The limit alpha-->infinity corresponds to the hard sphere gas. A thermodynamic limit exists only for short-range (alpha>3) and repulsive (gamma>0) interactions. The geometric theory solutions for given alpha>3 , gamma>0 , and any constant temperature T have the following properties: (1) the thermodynamics follows from a single function b (rho T(-3/alpha) ) , where rho is the density; (2) all solutions are equivalent up to a single scaling constant for rho T(-3/alpha) , related to gamma via the virial theorem; (3) at low density, solutions correspond to the ideal gas; (4) at high density there are solutions with pressure and energy depending on density as expected from solid state physics, though not with a Dulong-Petit heat capacity limit; (5) for 33.7913 a phase transition is required to go between these regimes; (7) for any alpha>3 we may include a first-order phase transition, which is expected from computer simulations; and (8) if alpha-->infinity, the density approaches a finite value as the pressure increases to infinity, with the pressure diverging logarithmically in the density difference.

Three-dimensional three-phase model for simulation of hydrodynamics, oxygen mass transfer, carbon oxidation, nitrification and denitrification in an oxidation ditch.

PubMed

Lei, Li; Ni, Jinren

2014-04-15

A three-dimensional three-phase fluid model, supplemented by laboratory data, was developed to simulate the hydrodynamics, oxygen mass transfer, carbon oxidation, nitrification and denitrification processes in an oxidation ditch. The model provided detailed phase information on the liquid flow field, gas hold-up distribution and sludge sedimentation. The three-phase model described water-gas, water-sludge and gas-sludge interactions. Activated sludge was taken to be in a pseudo-solid phase, comprising an initially separated solid phase that was transported and later underwent biological reactions with the surrounding liquidmedia. Floc parameters were modified to improve the sludge viscosity, sludge density, oxygen mass transfer rate, and carbon substrate uptake due to adsorption onto the activated sludge. The validation test results were in very satisfactory agreement with laboratory data on the behavior of activated sludge in an oxidation ditch. By coupling species transport and biological process models, reasonable predictions are made of: (1) the biochemical kinetics of dissolved oxygen, chemical oxygen demand (COD) and nitrogen variation, and (2) the physical kinematics of sludge sedimentation. Copyright © 2014 Elsevier Ltd. All rights reserved.

Analysis and comparison of different phase shifters for Stirling pulse tube cryocooler

NASA Astrophysics Data System (ADS)

Lei, Tian; Pfotenhauer, John M.; Zhou, Wenjie

2016-12-01

Investigations of phase shifters and power recovery mechanisms are of sustainable interest for developing Stirling pulse tube cryocoolers (SPTC) with higher power density, more compact design and higher efficiency. This paper investigates the phase shifting capacity and the applications of four different phase shifters, including conventional inertance tube, gas-liquid and spring-oscillator phase shifters, as well as a power recovery displacer. Distributed models based on the electro-acoustic analogy are developed to estimate the phase shifting capacity and the acoustic power dissipation of the three phase shifters without power recovery. The results show that both gas-liquid and spring-oscillator phase shifters have the distinctive capacity of phase shifting with a significant reduction in the inertial component length. Furthermore, full distributed models of SPTCs connected with different phase shifters are developed. The cooling performance of SPTCs using all four phase shifters are presented and typical phase relations are analyzed. The comparison reveals that the power recovery displacer with a more complicated configuration provides the highest efficiency. The gas-liquid and spring-oscillator phase shifters show equivalent efficiency compared with the inertance tube phase shifter. Approximately 10-20% of the acoustic power is dissipated by the phase shifters without power recovery, while 15-20% of the acoustic power can be recovered by the power recovery displacer, leading to a maximum coefficient of performance (COP) above 0.14 at 80 K. A merit analysis is also done by presenting the pros and cons of different phase shifters.

The SILCC (SImulating the LifeCycle of molecular Clouds) project - I. Chemical evolution of the supernova-driven ISM

NASA Astrophysics Data System (ADS)

Walch, S.; Girichidis, P.; Naab, T.; Gatto, A.; Glover, S. C. O.; Wünsch, R.; Klessen, R. S.; Clark, P. C.; Peters, T.; Derigs, D.; Baczynski, C.

2015-11-01

The SILCC (SImulating the Life-Cycle of molecular Clouds) project aims to self-consistently understand the small-scale structure of the interstellar medium (ISM) and its link to galaxy evolution. We simulate the evolution of the multiphase ISM in a (500 pc)2 × ±5 kpc region of a galactic disc, with a gas surface density of Σ _{_GAS} = 10 M_{⊙} pc^{-2}. The FLASH 4 simulations include an external potential, self-gravity, magnetic fields, heating and radiative cooling, time-dependent chemistry of H2 and CO considering (self-) shielding, and supernova (SN) feedback but omit shear due to galactic rotation. We explore SN explosions at different rates in high-density regions (peak), in random locations with a Gaussian distribution in the vertical direction (random), in a combination of both (mixed), or clustered in space and time (clus/clus2). Only models with self-gravity and a significant fraction of SNe that explode in low-density gas are in agreement with observations. Without self-gravity and in models with peak driving the formation of H2 is strongly suppressed. For decreasing SN rates, the H2 mass fraction increases significantly from <10 per cent for high SN rates, i.e. 0.5 dex above Kennicutt-Schmidt, to 70-85 per cent for low SN rates, i.e. 0.5 dex below KS. For an intermediate SN rate, clustered driving results in slightly more H2 than random driving due to the more coherent compression of the gas in larger bubbles. Magnetic fields have little impact on the final disc structure but affect the dense gas (n ≳ 10 cm-3) and delay H2 formation. Most of the volume is filled with hot gas (˜80 per cent within ±150 pc). For all but peak driving a vertically expanding warm component of atomic hydrogen indicates a fountain flow. We highlight that individual chemical species populate different ISM phases and cannot be accurately modelled with temperature-/density-based phase cut-offs.

Massive Warm/Hot Galaxy Coronae as Probed by UV/X-Ray Oxygen Absorption and Emission. I. Basic Model

NASA Astrophysics Data System (ADS)

Faerman, Yakov; Sternberg, Amiel; McKee, Christopher F.

2017-01-01

We construct an analytic phenomenological model for extended warm/hot gaseous coronae of L* galaxies. We consider UV O VI Cosmic Origins Spectrograph (COS)-Halos absorption line data in combination with Milky Way (MW) X-ray O vii and O viii absorption and emission. We fit these data with a single model representing the COS-Halos galaxies and a Galactic corona. Our model is multi-phased, with hot and warm gas components, each with a (turbulent) log-normal distribution of temperatures and densities. The hot gas, traced by the X-ray absorption and emission, is in hydrostatic equilibrium in an MW gravitational potential. The median temperature of the hot gas is 1.5× {10}6 K and the mean hydrogen density is ˜ 5× {10}-5 {{cm}}-3. The warm component as traced by the O VI, is gas that has cooled out of the high density tail of the hot component. The total warm/hot gas mass is high and is 1.2× {10}11 {M}⊙ . The gas metallicity we require to reproduce the oxygen ion column densities is 0.5 solar. The warm O VI component has a short cooling time (˜ 2× {10}8 years), as hinted by observations. The hot component, however, is ˜ 80 % of the total gas mass and is relatively long-lived, with {t}{cool}˜ 7× {10}9 years. Our model supports suggestions that hot galactic coronae can contain significant amounts of gas. These reservoirs may enable galaxies to continue forming stars steadily for long periods of time and account for “missing baryons” in galaxies in the local universe.

Gas density effect on dropsize of simulated fuel sprays

NASA Technical Reports Server (NTRS)

Ingebo, Robert D.

1989-01-01

Two-phase flow in pneumatic two-fluid fuel nozzles was investigated experimentally to determine the effect of atomizing-gas density and gas mass-flux on liquid-jet breakup in sonic-velocity gas-flow. Dropsize data were obtained for the following atomizing-gases: nitrogen; argon; carbon dioxide; and helium. They were selected to cover a gas molecular-weight range of 4 to 44. Atomizing-gas mass-flux ranged from 6 to 50 g/sq cm-sec and four differently sized two-fluid fuel nozzles were used having orifice diameters that varied from 0.32 to 0.56 cm. The ratio of liquid-jet diameter to SMD, D sub o/D sub 32, was correlated with aerodynamic and liquid-surface forces based on the product of the Weber and Reynolds number, We*Re, and gas-to-liquid density ratio, rho sub g/rho sub l. To correlate spray dropsize with breakup forces produced by using different atomizing-gases, a new molecular-scale dimensionless group was derived. The derived dimensionless group was used to obtain an expression for the ratio of liquid-jet diameter to SMD, D sub o/D sub 32. The mathematical expression of this phenomenon incorporates the product of the Weber and Reynolds number, liquid viscosity, surface tension, acoustic gas velocity, the RMS velocity of gas molecules, the acceleration of gas molecules due to gravity, and gas viscosity. The mathematical expression encompassing these parameters agrees well with the atomization theory for liquid-jet breakup in high velocity gas flow. Also, it was found that at the same gas mass-flux, helium was considerably more effective than nitrogen in producing small droplet sprays with SMD's in the order of 5 micrometers.

Quantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water.

PubMed

Thomas, Laura L; Tirado-Rives, Julian; Jorgensen, William L

2010-03-10

Quantum and molecular mechanics calculations for the Diels-Alder reactions of cyclopentadiene with 1,4-naphthoquinone, methyl vinyl ketone, and acrylonitrile have been carried out at the vacuum-water interface and in the gas phase. In conjunction with previous studies of these cycloadditions in dilute solution, a more complete picture of aqueous environmental effects emerges with implications for the origin of observed rate accelerations using heterogeneous aqueous suspensions, "on water" conditions. The pure TIP4P water slab maintains the bulk density and hydrogen-bonding properties in central water layers. The bulk region merges to vacuum over a ca. 5 A band with progressive diminution of the density and hydrogen bonding. The relative free energies of activation and transition structures for the reactions at the interface are found to be intermediate between those calculated in the gas phase and in bulk water; i.e., for the reaction with 1,4-naphthoquinone, the DeltaDeltaG(++) values relative to the gas phase are -3.6 and -7.3 kcal/mol at the interface and in bulk water, respectively. Thus, the results do not support the notion that a water surface is more effective than bulk water for catalysis of such pericyclic reactions. The trend is in qualitative agreement with expectations based on density considerations and estimates of experimental rate constants for the gas phase, a heterogeneous aqueous suspension, and a dilute aqueous solution for the reaction of cyclopentadiene with methyl vinyl ketone. Computed energy pair distributions reveal a uniform loss of 0.5-1.0 hydrogen bond for the reactants and transition states in progressing from bulk water to the vacuum-water interface. Orientational effects are apparent at the surface; e.g., the carbonyl group in the methyl vinyl ketone transition structure is preferentially oriented into the surface. Also, the transition structure for the 1,4-naphthoquinone case is buried more in the surface, and the free energy of activation for this reaction is most similar to the result in bulk water.

Quantum Chemical Study of Rare Gas/Halide Interactions as a Model for High Energy Density Material: 2. The Interaction of Hydrogen Chloride with the Rare Gas Xenon

DTIC Science & Technology

1994-11-01

the negatively charged halide, X(-), remains scparatcd from the Rgnl(+) hole. But when the (+) holes migrate to the X(-), they rapidly form the exciplex ...Xe2.(+)X(-), releasing the exciton energy as fluorescence. The gas phase equilibrium geometry for the Xe 2C1 exciplex in the 421- state is predicted...understanding of the microscopic processes involved in formation c. the exciplex , as well as the factors determining the lifetime of the separated

Phase diagrams for sticky rods in bulk and in a monolayer from a lattice free-energy functional for anisotropic particles with depletion attractions

NASA Astrophysics Data System (ADS)

Mortazavifar, M.; Oettel, M.

2017-09-01

A density functional of fundamental measure type for a lattice model of anisotropic particles with hard-core repulsions and effective attractions is derived in the spirit of the Asakura-Oosawa model. Through polymeric lattice particles of various size and shape, effective attractions of different strength and range between the colloids can be generated. The functional is applied to the determination of phase diagrams for sticky rods of length L in two dimensions, in three dimensions, and in a monolayer system on a neutral substrate. In all cases, there is a competition between ordering and gas-liquid transitions. In two dimensions, this gives rise to a tricritical point, whereas in three dimensions, the isotropic-nematic transition crosses over smoothly to a gas-nematic liquid transition. The richest phase behavior is found for the monolayer system. For L =2 , two stable critical points are found corresponding to a standard gas-liquid transition and a nematic liquid-liquid transition. For L =3 , the gas-liquid transition becomes metastable.

Impact of Te and ne on edge current density profiles in ELM mitigated regimes on ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Dunne, M. G.; Rathgeber, S.; Burckhart, A.; Fischer, R.; Giannone, L.; McCarthy, P. J.; Schneider, P. A.; Wolfrum, E.; the ASDEX Upgrade Team

2015-01-01

ELM resolved edge current density profiles are reconstructed using the CLISTE equilibrium code. As input, highly spatially and temporally resolved edge electron temperature and density profiles are used in addition to data from the extensive set of external poloidal field measurements available at ASDEX Upgrade, flux loop difference measurements, and current measurements in the scrape-off layer. Both the local and flux surface averaged current density profiles are analysed for several ELM mitigation regimes. The focus throughout is on the impact of altered temperature and density profiles on the current density. In particular, many ELM mitigation regimes rely on operation at high density. Two reference plasmas with type-I ELMs are analysed, one with a deuterium gas puff and one without, in order to provide a reference for the behaviour in type-II ELMy regimes and high density ELM mitigation with external magnetic perturbations at ASDEX Upgrade. For type-II ELMs it is found that while a similar pedestal top pressure is sustained at the higher density, the temperature gradient decreases in the pedestal. This results in lower local and flux surface averaged current densities in these phases, which reduces the drive for the peeling mode. No significant differences between the current density measured in the type-I phase and ELM mitigated phase is seen when external perturbations are applied, though the pedestal top density was increased. Finally, ELMs during the nitrogen seeded phase of a high performance discharge are analysed and compared to ELMs in the reference phase. An increased pedestal pressure gradient, which is the source of confinement improvement in impurity seeded discharges, causes a local current density increase. However, the increased Zeff in the pedestal acts to reduce the flux surface averaged current density. This dichotomy, which is not observed in other mitigation regimes, could act to stabilize both the ballooning mode and the peeling mode at the same time.

Nanosecond pulsed humid Ar plasma jet in air: shielding, discharge characteristics and atomic hydrogen production

NASA Astrophysics Data System (ADS)

Yatom, Shurik; Luo, Yuchen; Xiong, Qing; Bruggeman, Peter J.

2017-10-01

Gas phase non-equilibrium plasmas jets containing water vapor are of growing interest for many applications. In this manuscript, we report a detailed study of an atmospheric pressure nanosecond pulsed Ar  +  0.26% H2O plasma jet. The plasma jet operates in an atmospheric pressure air surrounding but is shielded with a coaxial argon flow to limit the air diffusion into the jet effluent core. The jet impinges on a metal plate electrode and produces a stable plasma filament (transient spark) between the needle electrode in the jet and the metal plate. The stable plasma filament is characterized by spatially and time resolved electrical and optical diagnostics. This includes Rayleigh scattering, Stark broadening of the hydrogen Balmer lines and two-photon absorption laser induced fluorescence (TaLIF) to obtain the gas temperature, the electron density and the atomic hydrogen density respectively. Electron densities and atomic hydrogen densities up to 5 × 1022 m-3 and 2 × 1022 m-3 have been measured. This shows that atomic hydrogen is one of the main species in high density Ar-H2O plasmas. The gas temperature does not exceed 550 K in the core of the plasma. To enable in situ calibration of the H TaLIF at atmospheric pressure a previously published O density calibration scheme is extended to include a correction for the line profiles by including overlap integrals as required by H TaLIF. The line width of H TaLIF, due to collision broadening has the same trend as the neutral density obtained by Rayleigh scattering. This suggests the possibility to use this technique to in situ probe neutral gas densities.

Thermal re-ignition processes of switching arcs with various gas-blast using voltage application highly controlled by powersemiconductors

NASA Astrophysics Data System (ADS)

Nakano, Tomoyuki; Tanaka, Yasunori; Murai, K.; Uesugi, Y.; Ishijima, T.; Tomita, K.; Suzuki, K.; Shinkai, T.

2018-05-01

This paper focuses on a fundamental experimental approach to thermal arc re-ignition processes in a variety of gas flows in a nozzle. Using power semiconductor switches in the experimental system, the arc current and the voltage applied to the arc were controlled with precise timing. With this system, residual arcs were created in decaying phase under free recovery conditions; arc re-ignition was then intentionally instigated by application of artificial voltage—i.e. quasi-transient recovery voltage—to study the arc behaviour in both decaying and re-ignition phases. In this study, SF6, CO2, N2, O2, air and Ar arcs were intentionally re-ignited by quasi-TRV application at 20 μs delay time from initiation of free recovery condition. Through these experiments, the electron density at the nozzle throat was measured using a laser Thomson scattering method together with high speed video camera observation during the re-ignition process. Temporal variations in the electron density from the arc decaying to re-ignition phases were successfully obtained for each gas-blast arc at the nozzle throat. In addition, initial dielectric recovery properties of SF6, CO2, air and Ar arcs were measured under the same conditions. These data will be useful in the fundamental elucidation of thermal arc re-ignition processes.

The Chemistry and Excitation of Water in Molecular Clouds

NASA Technical Reports Server (NTRS)

Hollenbach, David

2003-01-01

We model the chemistry and thermal balance of opaque molecular clouds exposed to an external flux of ultraviolet photons. We include the processes of gas phase and grain surface chemical reactions; in particular we examine closely the freezing of atoms and molecules onto grain surfaces and the desorption of molecules from grain surfaces as a function of depth into a molecular cloud. We find that on the surface of a molecular cloud the gas phase water abundances are low because of photodissociation, and the grain phase water (ice) abundance is low because of photodesorption of water from the grain surfaces. Deeper into the cloud, at A(sub v) less than or approximately 2-8 depending on the strength of the external ultraviolet flux, the gas phase water abundance increases with depth as the photodissociation rates decline due to dust attenuation of the ultraviolet field. However, beyond A(sub v) less than or approximately 2-8 the gas phase water abundance declines because the water freezes as water ice on the grains, and photodesorption is no longer effective in clearing the ice. A peak water abundance of about 10(exp -6) to 10(exp -7) occurs at about A(sub v) approximately 2-8, relatively independent of the gas density and the ultraviolet field. We show that such a model matches very closely the observations of the Submillimeter Wave Astronomical Satellite (SWAS), a NASA Small Explorer Mission. The model elucidates several mechanisms that have been recently invoked to understand gas phase chemistry in clouds, including-the freeze-out of molecules onto grain surface, the desorption of these molecules from the surfaces, and the abundance gradients of molecules as functions of depth into molecular clouds.

Atomic fluorescence emitted from a corona discharge in helium above and below saturated vapour pressure

NASA Astrophysics Data System (ADS)

Shiltagh, Nagham M.; Mendoza Luna, Luis G.; Watkins, Mark J.; Thornton, Stuart C.; von Haeften, Klaus

2018-01-01

A new apparatus was constructed to investigate the visible and near infrared fluorescence spectroscopy of electronically excited helium over a wide range of pressures and temperatures, covering both the gaseous and liquid phases. To achieve sufficient throughput, increased sensitivity was established by employing a micro-discharge cell and a high performance lens system that allows for a large collection solid angle. With this set-up, several thousand spectra were recorded. The atomic 3 s 1 S → 2 p 1 P and 3 s 3 S → 2 p 3 P atomic transitions showed line shifts, spectral broadening and intensity changes that were dependent in magnitude on pressure, temperature and thermodynamic phase. While in the gas phase the lines showed little dependency on the discharge cell temperature, the opposite was observed for the liquid phase, suggesting that a significant number of atoms were solvated. Triplet lines were up to a factor of 50 times stronger in intensity than the singlet lines, depending on pressure. When taking the particle density into account, this effect was stronger in the gas phase than in the liquid phase of helium. This was attributed to the recombination of He2 +, He3 + and He4 + with electrons, which is facilitated in the gas phase because of the significantly higher mobility.

Methane storage in flexible metal-organic frameworks with intrinsic thermal management

NASA Astrophysics Data System (ADS)

Mason, Jarad A.; Oktawiec, Julia; Taylor, Mercedes K.; Hudson, Matthew R.; Rodriguez, Julien; Bachman, Jonathan E.; Gonzalez, Miguel I.; Cervellino, Antonio; Guagliardi, Antonietta; Brown, Craig M.; Llewellyn, Philip L.; Masciocchi, Norberto; Long, Jeffrey R.

2015-11-01

As a cleaner, cheaper, and more globally evenly distributed fuel, natural gas has considerable environmental, economic, and political advantages over petroleum as a source of energy for the transportation sector. Despite these benefits, its low volumetric energy density at ambient temperature and pressure presents substantial challenges, particularly for light-duty vehicles with little space available for on-board fuel storage. Adsorbed natural gas systems have the potential to store high densities of methane (CH4, the principal component of natural gas) within a porous material at ambient temperature and moderate pressures. Although activated carbons, zeolites, and metal-organic frameworks have been investigated extensively for CH4 storage, there are practical challenges involved in designing systems with high capacities and in managing the thermal fluctuations associated with adsorbing and desorbing gas from the adsorbent. Here, we use a reversible phase transition in a metal-organic framework to maximize the deliverable capacity of CH4 while also providing internal heat management during adsorption and desorption. In particular, the flexible compounds Fe(bdp) and Co(bdp) (bdp2- = 1,4-benzenedipyrazolate) are shown to undergo a structural phase transition in response to specific CH4 pressures, resulting in adsorption and desorption isotherms that feature a sharp ‘step’. Such behaviour enables greater storage capacities than have been achieved for classical adsorbents, while also reducing the amount of heat released during adsorption and the impact of cooling during desorption. The pressure and energy associated with the phase transition can be tuned either chemically or by application of mechanical pressure.

Understanding the conformational flexibility and electrostatic properties of curcumin in the active site of rhAChE via molecular docking, molecular dynamics, and charge density analysis.

PubMed

Saravanan, Kandasamy; Kalaiarasi, Chinnasamy; Kumaradhas, Poomani

2017-12-01

Acetylcholinesterase (AChE) is an important enzyme responsible for Alzheimer's disease, as per report, keto-enol form of curcumin inhibits this enzyme. The present study aims to understand the binding mechanism of keto-enol curcumin with the recombinant human Acetylcholinesterase (rhAChE) from its conformational flexibility, intermolecular interactions, charge density distribution, and the electrostatic properties at the active site of rhAChE. To accomplish this, a molecular docking analysis of curcumin with the rhAChE was performed, which gives the structure and conformation of curcumin in the active site of rhAChE. Further, the charge density distribution and the electrostatic properties of curcumin molecule (lifted from the active site of rhAChE) were determined from the high level density functional theory (DFT) calculations coupled with the charge density analysis. On the other hand, the curcumin molecule was optimized (gas phase) using DFT method and further, the structure and charge density analysis were also carried out. On comparing the conformation, charge density distribution and the electrostatic potential of the active site form of curcumin with the corresponding gas phase form reveals that the above said properties are significantly altered when curcumin is present in the active site of rhAChE. The conformational stability and the interaction of curcumin in the active site are also studied using molecular dynamics simulation, which shows a large variation in the conformational geometry of curcumin as well as the intermolecular interactions.

Model for diffuse interstellar clouds: improvements to the theory of molecular hydrogen photodestruction and to the gas phase chemistry of carbon monoxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Federman, S.R.

1979-01-01

A theoretical model has been developed to determine physical processes in conjunction with astrophysical observation. The calculations are based on isobaric, steady-state, plane-parallel conditions. In the model, the cloud is illuminated by ultraviolet radiation from one side. The density and temperature of the gas are derived by invoking energy conservation in terms of thermal balance. The derived values for density and temperature then are used to determine the abundances of approximately fifty atomic and molecular species, including important ionic species and simple carbon and oxygen bearing molecules. Except for molecular hydrogen formation on dust grains, binary gas phase reactions aremore » used to develop the chemistry of the model cloud. The theoretical model has been found to be appropriate for a particular range of physical parameters. The results of the steady-state calculations have been compared to ultraviolet observations, predominantly those made with the Copernicus satellite. The theory of molecular hydrogen photodestruction has been reexamined so that improvements to the model can be made. By analyzing the region where the atomic to molecuar hydrogen transition occurs, several processes have been found to contribute to dissociation.« less

A Hierarchy of Models for Two-Phase Flows

NASA Astrophysics Data System (ADS)

Bouchut, F.; Brenier, Y.; Cortes, J.; Ripoll, J.-F.

2000-12-01

We derive a hierarchy of models for gas-liquid two-phase flows in the limit of infinite density ratio, when the liquid is assumed to be incompressible. The starting model is a system of nonconservative conservation laws with relaxation. At first order in the density ratio, we get a simplified system with viscosity, while at the limit we obtain a system of two conservation laws, the system of pressureless gases with constraint and undetermined pressure. Formal properties of this constraint model are provided, and sticky blocks solutions are introduced. We propose numerical methods for this last model, and the results are compared with the two previous models.

A Uranyl Peroxide Dimer in the Gas Phase

DOE PAGES

Dau, Phuong D.; Dau, Phuong V.; Rao, Linfeng; ...

2017-03-14

For this study, the gas-phase uranyl peroxide dimer, [(UO 2) 2(O2)(L) 2] 2+ where L = 2,2'-trifluoroethylazanediyl)bis(N,N'-dimethylacetamide), was synthesized by electrospray ionization of a solution of UO 2 2+ and L. Collision-induced dissociation of this dimer resulted in endothermic O atom elimination to give [(UO 2) 2(O)(L) 2] 2+, which was found to spontaneously react with water via exothermic hydrolytic chemisorption to yield [(UO 2) 2(OH) 2(L) 2] 2+. Density functional theory computations of the energies for the gas-phase reactions are in accord with observations. The structures of the observed uranyl dimer were computed, with that of the peroxide ofmore » particular interest, as a basis to evaluate the formation of condensed phase uranyl peroxides with bent structures. The computed dihedral angle in [(UO 2) 2(O 2)(L) 2] 2+ is 145°, indicating a substantial deviation from the planar structure with a dihedral angle of 180°. Energies needed to induce bending in the most elementary gas-phase uranyl peroxide complex, [(UO 2) 2(O 2)] 2+, were computed. It was found that bending from the lowest-energy planar structure to dihedral angles up to 140° required energies of <10 kJ/mol. The gas-phase results demonstrate the inherent stability of the uranyl peroxide moiety and support the notion that the uranyl-peroxide-uranyl structural unit is intrinsically planar, with only minor energy perturbations needed to form the bent structures found in studtite and uranyl peroxide nanostructures.« less

Optical characterization of clouds of fine liquid-nitrogen particles

NASA Technical Reports Server (NTRS)

Ingebo, Robert D.

1990-01-01

Characteristic drop size, D sub 32, of clouds of fine liquid nitrogen particles was measured with a scattered light scanning instrument developed at NASA-Lewis. Calibration of the instrument was accomplished with suspensions of monosized polystyrene spheres and the scattered light scanner was then used to investigate the mechanism of liquid nitrogen jet disintegration in high velocity gas flow. The Sauter mean diameter, D sub 32, was found to vary inversely with nitrogen gas mass-flux raised to the 1.33 power. Values of D sub 32 varied from 5 to 25 microns and the mass-flux exponent 1.33 agrees well with theory for liquid jet breakup in high velocity gas flow. Loss of fine particles due to the high vaporization rate of liquid nitrogen was avoided by sampling the spray 1.3 cm downstream of the nozzle orifice. The presence of high velocity and thermal gradients in the gas phase also made sampling of the particles quite difficult. As a result, it was necessary to correct the measurements for background noise produced by both highly turbulent gas flow and thermally induced density gradients in the gas phase.

The Gas-Grain Chemistry of Galactic Translucent Clouds

NASA Astrophysics Data System (ADS)

Maffucci, Dominique M.; Herbst, Eric

2016-01-01

We employ a combination of traditional and modified rate equation approaches to simulate the time-dependent gas-grain chemistry that pertains to molecular species observed in absorption in Galactic translucent clouds towards Sgr B2(N). We solve the kinetic rate laws over a range of relevant physical conditions (gas and grain temperatures, particle density, visual extinction, cosmic ray ionization rate) characteristic of translucent clouds by implementing a new grid module that allows for parallelization of the astrochemical simulations. Gas-phase and grain-surface synthetic pathways, chemical timescales, and associated physical sensitivities are discussed for selected classes of species including the cyanopolyynes, complex cyanides, and simple aldehydes.

An Integrative Approach for Defining Plinian and Sub-Plinian Eruptive Scenarios at Andesitic Volcanoes: Event-Lithostratigraphy, Eruptive Parameters and Pyroclast Textural Variations of the Largest Late-Holocene Eruptions of Mt. Taranaki, New Zealand.

NASA Astrophysics Data System (ADS)

Torres-Orozco, R.; Cronin, S. J.; Damaschke, M.; Kosik, S.; Pardo, N.

2016-12-01

Three eruptive scenarios were determined based on the event-lithostratigraphic reconstruction of the largest late-Holocene eruptions of the andesitic Mt. Taranaki, New Zealand: a) sustained dome-effusion followed by sudden stepwise collapse and unroofing of gas-rich magma; b) repeated plug and burst events generated by transient open-/closed-vent conditions; and c) open-vent conditions of more mafic magmas erupting from a satellite vent. Pyroclastic density currents (PDCs) are the most frequent outcome in every scenario. They can be produced in any/every eruption phase by formation and either repetitive-partial or total gravity-driven collapse of lava domes in the summit crater (block-and-ash flows), frequently followed by sudden magma decompression and violent, highly unsteady to quasi-steady lateral expansion (blast-like PDCs); by collapse or single-pulse fall-back of unsteady eruption columns (pyroclastic flow- and surge-type currents); or during highly unsteady and explosive hydromagmatic phases (wet surges). Fall deposits are produced during the climatic phase of each eruptive scenario by the emplacement of (i) high, sustained and steady, (ii) sustained and height-oscillating, (iii) quasi-steady and pulsating, or (iv) unsteady and totally collapsing eruption columns. Volumes, column heights and mass- and volume-eruption rates indicate that these scenarios correspond to VEI 4-5 plinian and sub-plinian multi-phase and style-shifting episodes, similar or larger than the most recent 1655 AD activity, and comparable to plinian eruptions of e.g. Apoyeque, Colima, Merapi and Tarawera volcanoes. Whole-rock chemistry, textural reconstructions and density-porosity determinations suggest that the different eruptive scenarios are mainly driven by variations in the density structure of magma in the upper conduit. Assuming a simple single conduit model, the style transitions can be explained by differing proportions of alternating gas-poor/degassed and gas-rich magma.

Near infrared study of water-benzene mixtures at high temperatures and pressures.

PubMed

Jin, Yusuke; Ikawa, Shun-Ichi

2004-08-08

Near-infrared absorption of water-benzene mixtures has been measured at temperatures and pressures in the ranges of 473-673 K and 100-400 bar, respectively. Concentrations of water and benzene in the water-rich phase of the mixtures were obtained from the integrated absorption intensities of the OH stretching overtone transition of water and the CH stretching overtone transition of benzene, respectively. Using these concentrations, the densities of the water-rich phase were estimated and compared with the average densities before mixing, which were calculated from literature densities of neat water and neat benzene. It is found that anomalously large volume expansion on the mixing occurs in the region enclosed by an extended line of the three-phase equilibrium curve and the one-phase critical curve of the mixtures, and the gas-liquid equilibrium curve of water. Furthermore, magnitude of the relative volume change increases with decreasing molar fraction of benzene in the present experimental range. It is suggested that dissolving a small amount of benzene in water induces a change in the fluid density from a liquidlike condition to a gaslike condition in the vicinity of the critical region.

A novel method for flow pattern identification in unstable operational conditions using gamma ray and radial basis function.

PubMed

Roshani, G H; Nazemi, E; Roshani, M M

2017-05-01

Changes of fluid properties (especially density) strongly affect the performance of radiation-based multiphase flow meter and could cause error in recognizing the flow pattern and determining void fraction. In this work, we proposed a methodology based on combination of multi-beam gamma ray attenuation and dual modality densitometry techniques using RBF neural network in order to recognize the flow regime and determine the void fraction in gas-liquid two phase flows independent of the liquid phase changes. The proposed system is consisted of one 137 Cs source, two transmission detectors and one scattering detector. The registered counts in two transmission detectors were used as the inputs of one primary Radial Basis Function (RBF) neural network for recognizing the flow regime independent of liquid phase density. Then, after flow regime identification, three RBF neural networks were utilized for determining the void fraction independent of liquid phase density. Registered count in scattering detector and first transmission detector were used as the inputs of these three RBF neural networks. Using this simple methodology, all the flow patterns were correctly recognized and the void fraction was predicted independent of liquid phase density with mean relative error (MRE) of less than 3.28%. Copyright © 2017 Elsevier Ltd. All rights reserved.

An X-ray/SDSS sample. II. AGN-driven outflowing gas plasma properties

NASA Astrophysics Data System (ADS)

Perna, M.; Lanzuisi, G.; Brusa, M.; Cresci, G.; Mignoli, M.

2017-10-01

Aims: Galaxy-scale outflows are currently observed in many active galactic nuclei (AGNs); however, characterisation of them in terms of their (multi-) phase nature, amount of flowing material, and effects on their host galaxy is still unresolved. In particular, ionised gas mass outflow rate and related energetics are still affected by many sources of uncertainty. In this respect, outflowing gas plasma conditions, being largely unknown, play a crucial role. Methods: We have analysed stacked spectra and sub-samples of sources with high signal-to-noise temperature- and density-sensitive emission lines to derive the plasma properties of the outflowing ionised gas component. We did this by taking advantage of the spectroscopic analysis results we obtained while studying the X-ray/SDSS sample of 563 AGNs at z < 0.8 presented in our companion paper. For these sources, we also studied in detail various diagnostic diagrams to infer information about outflowing gas ionisation mechanisms. Results: We derive, for the first time, median values for electron temperature and density of outflowing gas from medium-size samples ( 30 targets) and stacked spectra of AGNs. Evidence of shock excitation are found for outflowing gas. Conclusions: We measure electron temperatures of the order of 1.7 × 104 K and densities of 1200 cm-3 for faint and moderately luminous AGNs (intrinsic X-ray luminosity 40.5 < log (LX) < 44 in the 2-10 keV band). We note that the electron density that is usually assumed (Ne = 100 cm-3) in ejected material might result in relevant overestimates of flow mass rates and energetics and, as a consequence, of the effects of AGN-driven outflows on the host galaxy.

Study of discharge cleaning process in JIPP T-2 Torus by residual gas analyzer

NASA Astrophysics Data System (ADS)

Noda, N.; Hirokura, S.; Taniguchi, Y.; Tanahashi, S.

1982-12-01

During discharge cleaning, decay time of water vapor pressure changes when the pressure reaches a certain level. A long decay time observed in the later phase can be interpreted as a result of a slow deoxidization rate of chromium oxide, which may dominate the cleaning process in this phase. Optimization of plasma density for the cleaning is discussed comparing the experimental results on density dependence of water vapor pressure with a result based on a zero dimensional calculation for particle balance. One of the essential points for effective cleaning is the raising of the electron density of the plasma high enough that the dissociation loss rate of H2O is as large as the sticking loss rate. A density as high as 10 to the 11th power/cu cm is required for a clean surface condition where sticking probability is presumed to be around 0.5.

Structure and stability of clusters of β-alanine in the gas phase: importance of the nature of intermolecular interactions.

PubMed

Piekarski, Dariusz Grzegorz; Díaz-Tendero, Sergio

2017-02-15

We present a theoretical study of neutral clusters of β-alanine molecules in the gas phase, (β-ala) n n ≤ 5. Classical molecular dynamics simulations carried out with different internal excitation energies provide information on the clusters formation and their thermal decomposition limits. We also present an assessment study performed with different families of density functionals using the dimer, (β-ala) 2 , as a benchmark system. The M06-2X functional provides the best agreement in geometries and relative energies in comparison with the reference values computed with the MP2 and CCSD(T) methods. The structure, stability, dissociation energies and vertical ionization potentials of the studied clusters have been investigated using this functional in combination with the 6-311++G(d,p) basis set. An exhaustive analysis of intermolecular interactions is also presented. These results provide new insights into the stability, interaction nature and formation mechanisms of clusters of amino acids in the gas phase.

Interplay between discharge physics, gas phase chemistry and surface processes in hydrocarbon plasmas

NASA Astrophysics Data System (ADS)

Hassouni, Khaled

2013-09-01

In this paper we present two examples that illustrate two different contexts of the interplay between plasma-surface interaction process and discharge physics and gas phase chemistry in hydrocarbon discharges. In the first example we address the case of diamond deposition processes and illustrate how a detailed investigation of the discharge physics, collisional processes and transport phenomena in the plasma phase make possible to accurately predict the key local-parameters, i.e., species density at the growing substrate, as function of the macroscopic process parameters, thus allowing for a precise control of diamond deposition process. In the second example, we illustrate how the interaction between a rare gas pristine discharge and carbon (graphite) electrode induce a dramatic change on the discharge nature, i.e., composition, ionization kinetics, charge equilibrium, etc., through molecular growth and clustering processes, solid particle formation and dusty plasma generation. Work done in collaboration with Alix Gicquel, Francois Silva, Armelle Michau, Guillaume Lombardi, Xavier Bonnin, Xavier Duten, CNRS, Universite Paris 13.

Adsorption and Desorption of Hydrogen by Gas-Phase Palladium Clusters Revealed by In Situ Thermal Desorption Spectroscopy.

PubMed

Takenouchi, Masato; Kudoh, Satoshi; Miyajima, Ken; Mafuné, Fumitaka

2015-07-02

Adsorption and desorption of hydrogen by gas-phase Pd clusters, Pdn(+), were investigated by thermal desorption spectroscopy (TDS) experiments and density functional theory (DFT) calculations. The desorption processes were examined by heating the clusters that had adsorbed hydrogen at room temperature. The clusters remaining after heating were monitored by mass spectrometry as a function of temperature up to 1000 K, and the temperature-programmed desorption (TPD) curve was obtained for each Pdn(+). It was found that hydrogen molecules were released from the clusters into the gas phase with increasing temperature until bare Pdn(+) was formed. The threshold energy for desorption, estimated from the TPD curve, was compared to the desorption energy calculated by using DFT, indicating that smaller Pdn(+) clusters (n ≤ 6) tended to have weakly adsorbed hydrogen molecules, whereas larger Pdn(+) clusters (n ≥ 7) had dissociatively adsorbed hydrogen atoms on the surface. Highly likely, the nonmetallic nature of the small Pd clusters prevents hydrogen molecule from adsorbing dissociatively on the surface.

Gas-phase Absorptions of {{\\rm{C}}}_{42}{{\\rm{H}}}_{18}^{+} near 8300 Å below 10 K: Astronomical Implications

NASA Astrophysics Data System (ADS)

Campbell, E. K.; Maier, J. P.

2017-11-01

The gas-phase electronic spectrum of {{{C}}}42{{{H}}}18+ ({{HBC}}+) with an origin band at 8281 \\mathringA has been measured below 10 {{K}} by photofragmentation of helium complexes ({{{C}}}42{{{H}}}18+{--}{{He}}n) in a radiofrequency trap. {{HBC}}+ is a medium-sized polycyclic aromatic hydrocarbon (PAH) cation, and using an ion trapping technique it has been possible to record a high-quality gas-phase spectrum to directly compare with astronomical observations. No diffuse interstellar bands (DIBs) have been reported at the wavelengths of the strongest absorption bands in the {{{C}}}42{{{H}}}18+ spectrum. Measurement of absolute absorption cross sections in the ion trap allows upper limits to the column density of this ion to be {10}12 {{cm}}-2, indicating that even PAH cations of this size, which are believed to be stable in the interstellar medium, should be excluded as candidates for at least the strong DIBs.

Cross-correlation focus method with an electrostatic sensor array for local particle velocity measurement in dilute gas-solid two-phase flow

NASA Astrophysics Data System (ADS)

Wang, Chao; Zhang, Jingyu; Gao, Wenbin; Ding, Hongbing; Wu, Weiping

2015-11-01

The gas-solid two-phase flow has been widely applied in the power, chemical and metallurgical industries. It is of great significance in the research of gas-solid two-phase flow to measure particle velocity at different locations in the pipeline. Thus, an electrostatic sensor array comprising eight arc-shaped electrodes was designed. The relationship between the cross-correlation (CC) velocity and the distribution of particle velocity, charge density and electrode spatial sensitivity was analysed. Then the CC sensitivity and its calculation method were proposed. According to the distribution of CC sensitivity, it was found that, between different electrode pairs, it had different focus areas. The CC focus method was proposed for particle velocity measurement at different locations and validated by a belt-style electrostatic induction experiment facility. Finally, the particle velocities at different locations with different flow conditions were measured to research the particle velocity distribution in a dilute horizontal pneumatic conveying pipeline.

ON THE STAR FORMATION LAW FOR SPIRAL AND IRREGULAR GALAXIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Elmegreen, Bruce G., E-mail: bge@us.ibm.com

2015-12-01

A dynamical model for star formation on a galactic scale is proposed in which the interstellar medium is constantly condensing to star-forming clouds on the dynamical time of the average midplane density, and the clouds are constantly being disrupted on the dynamical timescale appropriate for their higher density. In this model, the areal star formation rate scales with the 1.5 power of the total gas column density throughout the main regions of spiral galaxies, and with a steeper power, 2, in the far outer regions and in dwarf irregular galaxies because of the flaring disks. At the same time, theremore » is a molecular star formation law that is linear in the main and outer parts of disks and in dIrrs because the duration of individual structures in the molecular phase is also the dynamical timescale, canceling the additional 0.5 power of surface density. The total gas consumption time scales directly with the midplane dynamical time, quenching star formation in the inner regions if there is no accretion, and sustaining star formation for ∼100 Gyr or more in the outer regions with no qualitative change in gas stability or molecular cloud properties. The ULIRG track follows from high densities in galaxy collisions.« less

LSPRAY: Lagrangian Spray Solver for Applications With Parallel Computing and Unstructured Gas-Phase Flow Solvers

NASA Technical Reports Server (NTRS)

Raju, Manthena S.

1998-01-01

Sprays occur in a wide variety of industrial and power applications and in the processing of materials. A liquid spray is a phase flow with a gas as the continuous phase and a liquid as the dispersed phase (in the form of droplets or ligaments). Interactions between the two phases, which are coupled through exchanges of mass, momentum, and energy, can occur in different ways at different times and locations involving various thermal, mass, and fluid dynamic factors. An understanding of the flow, combustion, and thermal properties of a rapidly vaporizing spray requires careful modeling of the rate-controlling processes associated with the spray's turbulent transport, mixing, chemical kinetics, evaporation, and spreading rates, as well as other phenomena. In an attempt to advance the state-of-the-art in multidimensional numerical methods, we at the NASA Lewis Research Center extended our previous work on sprays to unstructured grids and parallel computing. LSPRAY, which was developed by M.S. Raju of Nyma, Inc., is designed to be massively parallel and could easily be coupled with any existing gas-phase flow and/or Monte Carlo probability density function (PDF) solver. The LSPRAY solver accommodates the use of an unstructured mesh with mixed triangular, quadrilateral, and/or tetrahedral elements in the gas-phase solvers. It is used specifically for fuel sprays within gas turbine combustors, but it has many other uses. The spray model used in LSPRAY provided favorable results when applied to stratified-charge rotary combustion (Wankel) engines and several other confined and unconfined spray flames. The source code will be available with the National Combustion Code (NCC) as a complete package.

Photoabsorption of green and red fluorescent protein chromophore anions in vacuo.

PubMed

Wan, Songbo; Liu, Shasha; Zhao, Guangjiu; Chen, Maodu; Han, Keli; Sun, Mengtao

2007-09-01

Photoabsorption properties of green and red fluorescent protein chromophore anions in vacuo were investigated theoretically, based on the experimental results in gas phase [Phys. Rev. Lett. 2001, 87, 228102; Phys. Rev. Lett. 2003, 90, 118103]. Their calculated transition energies in absorption with TD-DFT and ZINDO methods are directly compared to the experimental reports in gas phase, and the calculations with ZINDO method can correctly reproduce the absorption spectra. The orientation and strength of their transition dipole moments were revealed with transition density. We also showed the orientation and result of their intramolecular charge transfer with transition difference density. The calculated results show that with the increase of the extended conjugated system, the orientation of transition dipole moments and the orientation of charge transfer can be reversed. They are the linear responds with the external electric fields. These theoretical results reveal the insight understanding of the photoinduced dynamics of green and red fluorescent protein chromophore anions and cations in vacuo.

Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries

DOE PAGES

Kushwaha, Anoop Kumar; Sahoo, Mihir Ranjan; Nanda, Jagjit; ...

2017-07-01

Low negative electrode potential and high reactivity makes lithium (Li) ideal candidate for obtaining highest possible energy density among other materials. Here, we show a novel route with which the overall electrode potential could significantly be enhanced through selection of cluster size. In using first principles density functional theory and continuum dielectric model, we studied free energy and redox potential as well as investigated relative stability of Li n (n ≤ 8) clusters in both gas phase and solution. We found that Li 3 has the lowest negative redox potential (thereby highest overall electrode potential) suggesting that cluster based approachmore » could provide a novel way of engineering the next generation battery technology. The microscopic origin of Li 3 cluster’s superior performance is related to two major factors: gas phase ionization and difference between solvation free energy for neutral and positive ion. Taken together, our study provides insight into the engineering of redox potential in battery and could stimulate further work in this direction.« less

Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kushwaha, Anoop Kumar; Sahoo, Mihir Ranjan; Nanda, Jagjit

Low negative electrode potential and high reactivity makes lithium (Li) ideal candidate for obtaining highest possible energy density among other materials. Here, we show a novel route with which the overall electrode potential could significantly be enhanced through selection of cluster size. In using first principles density functional theory and continuum dielectric model, we studied free energy and redox potential as well as investigated relative stability of Li n (n ≤ 8) clusters in both gas phase and solution. We found that Li 3 has the lowest negative redox potential (thereby highest overall electrode potential) suggesting that cluster based approachmore » could provide a novel way of engineering the next generation battery technology. The microscopic origin of Li 3 cluster’s superior performance is related to two major factors: gas phase ionization and difference between solvation free energy for neutral and positive ion. Taken together, our study provides insight into the engineering of redox potential in battery and could stimulate further work in this direction.« less

Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis.

PubMed

Voroshylova, Iuliia V; Teixeira, Filipe; Costa, Renata; Pereira, Carlos M; Cordeiro, M Natália D S

2016-01-28

Gas-phase electronic and structural properties of the room temperature ionic liquid 1-ethyl-3-methylimidazolium tris(perfluoroethyl)trifluorophosphate ([EMIM][FAP]) were studied using density functional theory, and confirmed with results from infrared spectroscopy. A conformational analysis allowed the identification of several plausible conformers of the ion pairs. For the detected conformers, the infrared spectra were predicted and their thermodynamic properties were evaluated. The topology of the electronic density of the most stable conformers of [EMIM][FAP] ion pairs were characterised using the quantum theory of atoms in molecules. A number of possible hydrogen bonds between the cations and anions of the ionic liquid were identified. Excellent correspondence was found between the predicted spectra of gas-phase [EMIM][FAP] conformers and the experimental infrared spectrum, which in turn allowed a clear attribution of the vibration modes of [EMIM][FAP]. Finally, the contribution of the various conformers of both isomers of the [FAP](-) anion to the ionic liquid macro-properties is shown.

Measuring the dynamic structure factor of a quantum gas undergoing a structural phase transition

PubMed Central

Landig, Renate; Brennecke, Ferdinand; Mottl, Rafael; Donner, Tobias; Esslinger, Tilman

2015-01-01

The dynamic structure factor is a central quantity describing the physics of quantum many-body systems, capturing structure and collective excitations of a material. In condensed matter, it can be measured via inelastic neutron scattering, which is an energy-resolving probe for the density fluctuations. In ultracold atoms, a similar approach could so far not be applied because of the diluteness of the system. Here we report on a direct, real-time and nondestructive measurement of the dynamic structure factor of a quantum gas exhibiting cavity-mediated long-range interactions. The technique relies on inelastic scattering of photons, stimulated by the enhanced vacuum field inside a high finesse optical cavity. We extract the density fluctuations, their energy and lifetime while the system undergoes a structural phase transition. We observe an occupation of the relevant quasi-particle mode on the level of a few excitations, and provide a theoretical description of this dissipative quantum many-body system. PMID:25944151

Role of size, composition and substrate in controlling the reactivity of α(0001)-Al2O3 supported AgnAum (n + m = 2 - 4) alloy clusters for CO-oxidation: A comprehensive density functional study

NASA Astrophysics Data System (ADS)

Singh, Akansha; Majumder, Chiranjib; Sen, Prasenjit

2018-03-01

Catalytic efficiency of gas phase and alumina-supported bimetallic AgnAum (n + m = 2 - 4) alloy clusters is studied using density functional methods As a pre-requite, adsorption of O2 and CO molecules, and co-adsorption of both molecules on these clusters are studied in detail. O2 and CO are co-adsorbed on nearby sites on the gas phase tetramer clusters Ag2Au2 and Ag3Au. But their catalytic efficiency is hindered by large barriers (1.55 eV and 1.44 eV, respectively) to the breaking of Osbnd O bond. Among the deposited clusters, Ag2Au and AgAu2 have O2 and CO co-adsorbed on nearby locations. Of these two, Ag2Au has a lower kinetic barrier for subsequent CO2 formation. Thus Ag2Au looks the most promising candidate.

Numerical simulation of rotating body movement in medium with various densities

NASA Astrophysics Data System (ADS)

Tenenev, Valentin A.; Korolev, Stanislav A.; Rusyak, Ivan G.

2016-10-01

The paper proposes an approach to calculate the motion of rotating bodies in resisting medium by solving the Kirchhoff equations of motion in a coordinate system moving with the body and in determination of aerodynamic characteristics of the body with a given geometry by solving the Navier-Stokes equations. We present the phase trajectories of the perturbed motion of a rotating projectile in media with different densities: gas and liquid.

Galactic Spiral Shocks with Thermal Instability in Vertically Stratified Galactic Disks

NASA Astrophysics Data System (ADS)

Kim, Chang-Goo; Kim, Woong-Tae; Ostriker, Eve C.

2010-09-01

Galactic spiral shocks are dominant morphological features and believed to be responsible for substructure formation within spiral arms in disk galaxies. They can also contribute a substantial amount of kinetic energy to the interstellar gas by tapping the (differential) rotational motion. We use numerical hydrodynamic simulations to investigate dynamics and structure of spiral shocks with thermal instability (TI) in vertically stratified galactic disks, focusing on environmental conditions (of heating and the galactic potential) similar to the Solar neighborhood. We initially consider an isothermal disk in vertical hydrostatic equilibrium and let it evolve subject to interstellar cooling and heating as well as a stellar spiral potential. Due to TI, a disk with surface density Σ0 >= 6.7 M sun pc-2 rapidly turns to a thin dense slab near the midplane sandwiched between layers of rarefied gas. The imposed spiral potential leads to a vertically curved shock that exhibits strong flapping motions in the plane perpendicular to the arm. The overall flow structure at saturation is comprised of the arm, postshock expansion zone, and interarm regions that occupy typically 10%, 20%, and 70% of the arm-to-arm distance, in which the gas resides for 15%, 30%, and 55% of the arm-to-arm crossing time, respectively. The flows are characterized by transitions from rarefied to dense phases at the shock and from dense to rarefied phases in the postshock expansion zone, although gas with too-large postshock-density does not undergo this return phase transition, instead forming dense condensations. If self-gravity is omitted, the shock flapping drives random motions in the gas, but only up to ~2-3 km s-1 in the in-plane direction and less than 2 km s-1 in the vertical direction. Time-averaged shock profiles show that the spiral arms in stratified disks are broader and less dense compared to those in unstratified models, and that the vertical density distribution is overall consistent with local effective hydrostatic equilibrium. Inclusion of self-gravity increases the dense gas fraction by a factor of ~2 and raises the in-plane velocity dispersion to ~5-7 km s-1. When the disks are massive enough, with Σ0 >= 5 M sun pc-2, self-gravity promotes formation of bound clouds that repeatedly collide with each other in the arm and break up in the postshock expansion zone.

Experimental studies and statistical analysis of membrane fouling behavior and performance in microfiltration of microalgae by a gas sparging assisted process.

PubMed

Javadi, Najvan; Ashtiani, Farzin Zokaee; Fouladitajar, Amir; Zenooz, Alireza Moosavi

2014-06-01

Response surface methodology (RSM) and central composite design (CCD) were applied for modeling and optimization of cross-flow microfiltration of Chlorella sp. suspension. The effects of operating conditions, namely transmembrane pressure (TMP), feed flow rate (Qf) and optical density of feed suspension (ODf), on the permeate flux and their interactions were determined. Analysis of variance (ANOVA) was performed to test the significance of response surface model. The effect of gas sparging technique and different gas-liquid two phase flow regimes on the permeate flux was also investigated. Maximum flux enhancement was 61% and 15% for Chlorella sp. with optical densities of 1.0 and 3.0, respectively. These results indicated that gas sparging technique was more efficient in low concentration microalgae microfiltration in which up to 60% enhancement was achieved in slug flow pattern. Additionally, variations in the transmission of exopolysaccharides (EPS) and its effects on the fouling phenomenon were evaluated. Copyright © 2014 Elsevier Ltd. All rights reserved.

A one-dimensional model for gas-solid heat transfer in pneumatic conveying

NASA Astrophysics Data System (ADS)

Smajstrla, Kody Wayne

A one-dimensional ODE model reduced from a two-fluid model of a higher dimensional order is developed to study dilute, two-phase (air and solid particles) flows with heat transfer in a horizontal pneumatic conveying pipe. Instead of using constant air properties (e.g., density, viscosity, thermal conductivity) evaluated at the initial flow temperature and pressure, this model uses an iteration approach to couple the air properties with flow pressure and temperature. Multiple studies comparing the use of constant or variable air density, viscosity, and thermal conductivity are conducted to study the impact of the changing properties to system performance. The results show that the fully constant property calculation will overestimate the results of the fully variable calculation by 11.4%, while the constant density with variable viscosity and thermal conductivity calculation resulted in an 8.7% overestimation, the constant viscosity with variable density and thermal conductivity overestimated by 2.7%, and the constant thermal conductivity with variable density and viscosity calculation resulted in a 1.2% underestimation. These results demonstrate that gas properties varying with gas temperature can have a significant impact on a conveying system and that the varying density accounts for the majority of that impact. The accuracy of the model is also validated by comparing the simulation results to the experimental values found in the literature.

The gas phase emitter effect of lanthanum within ceramic metal halide lamps and its dependence on the La vapor pressure and operating frequency

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruhrmann, C.; Hoebing, T.; Bergner, A.

2015-08-07

The gas phase emitter effect increases the lamp lifetime by lowering the work function and, with it, the temperature of the tungsten electrodes of metal halide lamps especially for lamps in ceramic vessels due to their high rare earth pressures. It is generated by a monolayer on the electrode surface of electropositive atoms of certain emitter elements, which are inserted into the lamp bulb by metal iodide salts. They are vaporized, dissociated, ionized, and deposited by an emitter ion current onto the electrode surface within the cathodic phase of lamp operation with a switched-dc or ac-current. The gas phase emittermore » effect of La and the influence of Na on the emitter effect of La are studied by spatially and phase-resolved pyrometric measurements of the electrode tip temperature, La atom, and ion densities by optical emission spectroscopy as well as optical broadband absorption spectroscopy and arc attachment images by short time photography. An addition of Na to the lamp filling increases the La vapor pressure within the lamp considerably, resulting in an improved gas phase emitter effect of La. Furthermore, the La vapor pressure is raised by a heating of the cold spot. In this way, conditions depending on the La vapor pressure and operating frequency are identified, at which the temperature of the electrodes becomes a minimum.« less

Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.

PubMed

Tanzi, Luana; Ramondo, Fabio; Guidoni, Leonardo

2012-10-18

Using microsolvation models and mixed quantum/classical ab initio molecular dynamics simulations, we investigate the vibrational properties of two azoles in water solution: pyrazole and oxazole. The effects of the water-azole hydrogen bonding are rationalized by an extensive comparison between structural parameters and harmonic frequencies obtained by microsolvation models. Following the effective normal-mode analysis introduced by Martinez et al. [Martinez et al., J. Chem. Phys. 2006, 125, 144106], we identify the vibrational frequencies of the solutes using the decomposition of the vibrational density of states of the gas phase and solution dynamics. The calculated shifts from gas phase to solution are fairly in agreement with the available experimental data.

Experimental advances and preliminary mathematical modeling of the Swiss-roll mixed-reactant direct borohydride fuel cell

NASA Astrophysics Data System (ADS)

Aziznia, Amin; Oloman, Colin W.; Gyenge, Előd L.

2014-11-01

The Swiss-roll single-cell mixed reactant (SR-MRFC) borohydride - oxygen fuel cell equipped with Pt/carbon cloth 3D anode and either MnO2 or Ag gas-diffusion cathodes is investigated by a combination of experimental studies and preliminary mathematical modeling of the polarization curve. We investigate the effects of four variables: cathode side metallic mesh fluid distributor, separator type (Nafion 112® vs. Viledon®), cathode catalyst (MnO2 vs. Ag), and the hydrophilic pore volume fraction of the gas-diffusion cathode. Using a two-phase feed of alkaline borohydride solution (1 M NaBH4 - 2 M NaOH) and O2 gas in an SR-MRFC equipped with Pt/C 3D anode, MnO2 gas diffusion cathode, Viledon® porous diaphragm, expanded mesh cathode-side fluid distributor, the maximum superficial power density is 2230 W m-2 at 323 K and 105 kPa(abs). The latter superficial power density is almost 3.5 times higher than our previously reported superficial power density for the same catalyst combinations. Furthermore, with a Pt anode and Ag cathode catalyst combination, a superficial power density of 2500 W m-2 is achieved with superior performance durability compared to the MnO2 cathode. The fuel cell results are substantiated by impedance spectroscopy analysis and preliminary mathematical model predictions based on mixed potential theory.

Phase transition between atomic and molecular hydrogen in nearby spiral galaxies

NASA Astrophysics Data System (ADS)

Tanaka, Ayako; Nakanishi, Hiroyuki; Kuno, Nario; Hirota, Akihiko

2014-06-01

We compared theoretical and observational molecular mass fractions (fmol: ratio of molecular gas density to total gas density) using observational data of ten nearby spiral galaxies. For determination of fmol, the three parameters-interstellar pressure P, UV radiation U, and metallicity Z-were obtained from the spectral line data of 12CO(J = 1-0), H I, Hα, [O III], and [O II]. Interstellar pressure was calculated with the sum of the hydrogen gas densities and the stellar potential based on the Ks-band data. For most data other than metallicity, we used archived NRO CO Atlas, THINGS, SINGS, and 2MASS data. For comparison, we also investigated the dependence of the CO-to-H2 conversion factor XCO. It was found that the theoretical fmol agreed with the observational fmol only when the interstellar pressure is calculated with both the gas density and stellar disk potential. To fit observations more accurately, either the metallicity or the UV radiation needs to be adjusted. It was also found that, in UV radiation scaling, scaling factor γ has a correlation with the diffuse fraction of the Hα emission line data, fDIG. As for XCO, it was shown that the difference between both values of fmol becomes the least when XCO is 1.0 × 1020 cm-2 (K km s-1)-1.

Effect of gas mass flux on cryogenic liquid jet breakup

NASA Technical Reports Server (NTRS)

Ingebo, R. D.

1992-01-01

A scattered-light scanning instrument developed at NASA Lewis Research Center was used to measure the characteristic drop size of clouds of liquid nitrogen droplets. The instrument was calibrated with suspensions of monosized polystyrene spheres. In this investigation of the mechanism of liquid nitrogen jet disintegration in a high-velocity gas flow, the Sauter mean diameter, D32, was found to vary inversely with the nitrogen gas mass flux raised to the power 1.33. Values of D32 varied from 5 to 25 microns and the mass flux exponent of 1.33 agrees well with theory for liquid jet breakup in high-velocity gas flows. The loss of very small droplets due to the high vaporization rate of liquid nitrogen was avoided by sampling the spray very close to the atomizer, i.e., 1.3 cm downstream of the nozzle orifice. The presence of high velocity and thermal gradients in the gas phase also made sampling of the particles difficult. As a result, it was necessary to correct the measurements for background noise produced by both highly turbulent gas flows and thermally induced density gradients in the gas phase.

Deformability of adsorbents during adsorption and principles of the thermodynamics of solid-phase systems

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2017-09-01

A microscopic theory of adsorption, based on a discrete continuum lattice gas model for noninert (including deformable) adsorbents that change their lattice parameters during adsorption, is presented. Cases of the complete and partial equilibrium states of the adsorbent are considered. In the former, the adsorbent consists of coexisting solid and vapor phases of adsorbent components, and the adsorbate is a mobile component of the vapor phase with an arbitrary density (up to that of the liquid adsorbate phase). The adsorptive transitioning to the bound state changes the state of the near-surface region of the adsorbent. In the latter, there are no equilibrium components of the adsorbent between the solid and vapor phases. The adsorbent state is shown to be determined by its prehistory, rather than set by chemical potentials of vapor of its components. Relations between the microscopic theory and thermodynamic interpretations are discussed: (1) adsorption on an open surface, (2) two-dimensional stratification of the adsorbate mobile phase on an open homogeneous surface, (3) small microcrystals in vacuum and the gas phase, and (4) adsorption in porous systems.

Numerical analysis of spin-orbit-coupled one-dimensional Fermi gas in a magnetic field

NASA Astrophysics Data System (ADS)

Chan, Y. H.

2015-06-01

Based on the density-matrix renormalization group and the infinite time-evolving block decimation methods we study the interacting spin-orbit-coupled 1D Fermi gas in a transverse magnetic field. We find that the system with an attractive interaction can have a polarized insulator phase, a superconducting (SC) phase, a Luther-Emery (LE) phase, and a band insulator phase as we vary the chemical potential and the strength of the magnetic field. Spin-orbit coupling (SOC) enhances the triplet pairing order at zero momentum in both the SC and the LE phase, which leads to an algebraically decaying correlation with the same exponent as that of the singlet pairing one. In contrast to the Fulde-Ferrell-Larkin-Ovchinnikov phase found in the spin imbalanced system without SOC, pairings at finite momentum in these two phases have larger exponents hence do not dictate the long-range behavior. We also test for the presence of Majorana fermions in this system. Unlike results from the mean-field study, we do not find positive evidence of Majorana fermions.

Nuclear spin relaxation due to chemical shift anisotropy of gas-phase 129Xe.

PubMed

Hanni, Matti; Lantto, Perttu; Vaara, Juha

2011-08-14

Nuclear spin relaxation provides detailed dynamical information on molecular systems and materials. Here, first-principles modeling of the chemical shift anisotropy (CSA) relaxation time for the prototypic monoatomic (129)Xe gas is carried out, both complementing and predicting the results of NMR measurements. Our approach is based on molecular dynamics simulations combined with pre-parametrized ab initio binary nuclear shielding tensors, an "NMR force field". By using the Redfield relaxation formalism, the simulated CSA time correlation functions lead to spectral density functions that, for the first time, quantitatively determine the experimental spin-lattice relaxation times T(1). The quality requirements on both the Xe-Xe interaction potential and binary shielding tensor are investigated in the context of CSA T(1). Persistent dimers Xe(2) are found to be responsible for the CSA relaxation mechanism in the low-density limit of the gas, completely in line with the earlier experimental findings.

Liquid-gas phase transitions and C K symmetry in quantum field theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nishimura, Hiromichi; Ogilvie, Michael C.; Pangeni, Kamal

A general field-theoretic framework for the treatment of liquid-gas phase transitions is developed. Starting from a fundamental four-dimensional field theory at nonzero temperature and density, an effective three-dimensional field theory is derived. The effective field theory has a sign problem at finite density. Although finite density explicitly breaks charge conjugation C , there remains a symmetry under C K , where K is complex conjugation. Here, we consider four models: relativistic fermions, nonrelativistic fermions, static fermions and classical particles. The interactions are via an attractive potential due to scalar field exchange and a repulsive potential due to massive vector exchange.more » The field-theoretic representation of the partition function is closely related to the equivalence of the sine-Gordon field theory with a classical gas. The thermodynamic behavior is extracted from C K -symmetric complex saddle points of the effective field theory at tree level. In the cases of nonrelativistic fermions and classical particles, we find complex saddle point solutions but no first-order transitions, and neither model has a ground state at tree level. The relativistic and static fermions show a liquid-gas transition at tree level in the effective field theory. The liquid-gas transition, when it occurs, manifests as a first-order line at low temperature and high density, terminated by a critical end point. The mass matrix controlling the behavior of correlation functions is obtained from fluctuations around the saddle points. Due to the C K symmetry of the models, the eigenvalues of the mass matrix are not always real but can be complex. This then leads to the existence of disorder lines, which mark the boundaries where the eigenvalues go from purely real to complex. The regions where the mass matrix eigenvalues are complex are associated with the critical line. In the case of static fermions, a powerful duality between particles and holes allows for the analytic determination of both the critical line and the disorder lines. Depending on the values of the parameters, either zero, one, or two disorder lines are found. Our numerical results for relativistic fermions give a very similar picture.« less

Liquid-gas phase transitions and C K symmetry in quantum field theories

DOE PAGES

Nishimura, Hiromichi; Ogilvie, Michael C.; Pangeni, Kamal

2017-04-04

A general field-theoretic framework for the treatment of liquid-gas phase transitions is developed. Starting from a fundamental four-dimensional field theory at nonzero temperature and density, an effective three-dimensional field theory is derived. The effective field theory has a sign problem at finite density. Although finite density explicitly breaks charge conjugation C , there remains a symmetry under C K , where K is complex conjugation. Here, we consider four models: relativistic fermions, nonrelativistic fermions, static fermions and classical particles. The interactions are via an attractive potential due to scalar field exchange and a repulsive potential due to massive vector exchange.more » The field-theoretic representation of the partition function is closely related to the equivalence of the sine-Gordon field theory with a classical gas. The thermodynamic behavior is extracted from C K -symmetric complex saddle points of the effective field theory at tree level. In the cases of nonrelativistic fermions and classical particles, we find complex saddle point solutions but no first-order transitions, and neither model has a ground state at tree level. The relativistic and static fermions show a liquid-gas transition at tree level in the effective field theory. The liquid-gas transition, when it occurs, manifests as a first-order line at low temperature and high density, terminated by a critical end point. The mass matrix controlling the behavior of correlation functions is obtained from fluctuations around the saddle points. Due to the C K symmetry of the models, the eigenvalues of the mass matrix are not always real but can be complex. This then leads to the existence of disorder lines, which mark the boundaries where the eigenvalues go from purely real to complex. The regions where the mass matrix eigenvalues are complex are associated with the critical line. In the case of static fermions, a powerful duality between particles and holes allows for the analytic determination of both the critical line and the disorder lines. Depending on the values of the parameters, either zero, one, or two disorder lines are found. Our numerical results for relativistic fermions give a very similar picture.« less

Electron density in surface barrier discharge emerging at argon/water interface: quantification for streamers and leaders

NASA Astrophysics Data System (ADS)

Cvetanović, Nikola; Galmiz, Oleksandr; Synek, Petr; Zemánek, Miroslav; Brablec, Antonín; Hoder, Tomáš

2018-02-01

Optical emission spectroscopy, fast intensified CCD imaging and electrical measurements were applied to investigate the basic plasma parameters of surface barrier discharge emerging from a conductive water electrode. The discharge was generated at the triple-line interface of atmospheric pressure argon gas and conductive water solution at the fused silica dielectrics using a sinusoidal high-voltage waveform. The spectroscopic methods of atomic line broadening and molecular spectroscopy were used to determine the electron densities and the gas temperature in the active plasma. These parameters were obtained for both applied voltage polarities and resolved spatially. Two different spectral signatures were identified in the spatially resolved spectra resulting in electron densities differing by two orders of magnitude. It is shown that two discharge mechanisms take a place: the streamer and the leader one, with electron densities of 1014 and 1016 cm-3, respectively. This spectroscopic evidence is supported by the combined diagnostics of electrical current measurements and phase-resolved intensified CCD camera imaging.

Do galaxy global relationships emerge from local ones? The SDSS IV MaNGA surface mass density-metallicity relation

NASA Astrophysics Data System (ADS)

Barrera-Ballesteros, Jorge K.; Heckman, Timothy M.; Zhu, Guangtun B.; Zakamska, Nadia L.; Sánchez, Sebastian F.; Law, David; Wake, David; Green, Jenny E.; Bizyaev, Dmitry; Oravetz, Daniel; Simmons, Audrey; Malanushenko, Elena; Pan, Kaike; Roman Lopes, Alexandre; Lane, Richard R.

2016-12-01

We present the stellar surface mass density versus gas metallicity (Σ*-Z) relation for more than 500 000 spatially resolved star-forming resolution elements (spaxels) from a sample of 653 disc galaxies included in the SDSS IV MaNGA survey. We find a tight relation between these local properties, with higher metallicities as the surface density increases. This relation extends over three orders of magnitude in the surface mass density and a factor of 4 in metallicity. We show that this local relationship can simultaneously reproduce two well-known properties of disc galaxies: their global mass-metallicity relationship and their radial metallicity gradients. We also find that the Σ*-Z relation is largely independent of the galaxy's total stellar mass and specific star formation rate (sSFR), except at low stellar mass and high sSFR. These results suggest that in the present-day universe local properties play a key role in determining the gas-phase metallicity in typical disc galaxies.

Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

NASA Astrophysics Data System (ADS)

Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

2017-10-01

To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

Dust Abundance Variations in the Magellanic Clouds: Probing the Life-cycle of Metals with All-sky Surveys

NASA Astrophysics Data System (ADS)

Roman-Duval, Julia; Bot, Caroline; Chastenet, Jeremy; Gordon, Karl

2017-06-01

Observations and modeling suggest that dust abundance (gas-to-dust ratio, G/D) depends on (surface) density. Variations of the G/D provide timescale constraints for the different processes involved in the life cycle of metals in galaxies. Recent G/D measurements based on Herschel data suggest a factor of 5-10 decrease in dust abundance between the dense and diffuse interstellar media (ISM) in the Magellanic Clouds. However, the relative nature of the Herschel measurements precludes definitive conclusions as to the magnitude of those variations. We investigate variations of the dust abundance in the LMC and SMC using all-sky far-infrared surveys, which do not suffer from the limitations of Herschel on their zero-point calibration. We stack the dust spectral energy distribution (SED) at 100, 350, 550, and 850 microns from IRAS and Planck in intervals of gas surface density, model the stacked SEDs to derive the dust surface density, and constrain the relation between G/D and gas surface density in the range 10-100 M ⊙ pc-2 on ˜80 pc scales. We find that G/D decreases by factors of 3 (from 1500 to 500) in the LMC and 7 (from 1.5× {10}4 to 2000) in the SMC between the diffuse and dense ISM. The surface-density-dependence of G/D is consistent with elemental depletions, and with simple modeling of the accretion of gas-phase metals onto dust grains. This result has important implications for the sub-grid modeling of galaxy evolution, and for the calibration of dust-based gas-mass estimates, both locally and at high redshift.

On the Formation of Planetesimals: Radial Contraction of the Dust Layer Interacting with the Protoplanetary Disk Gas

NASA Astrophysics Data System (ADS)

Makalkin, A. B.; Artyushkova, M. E.

2017-11-01

Radial contraction of the dust layer in the midplane of a gas-dust protoplanetary disk that consists of large dust aggregates is modeled. Sizes of aggregates vary from centimeters to meters assuming the monodispersion of the layer. The highly nonlinear continuity equation for the solid phase of the dust layer is solved numerically. The purpose of the study is to identify the conditions under which the solid matter is accumulated in the layer, which contributes to the formation of planetesimals as a result of gravitational instability of the dust phase of the layer. We consider the collective interaction of the layer with the surrounding gas of the protoplanetary disk: shear stresses act on the gas in the dust layer that has a higher orbital velocity than the gas outside the layer, this leads to a loss of angular momentum and a radial drift of the layer. The stress magnitude is determined by the turbulent viscosity, which is represented as the sum of the α-viscosity associated with global turbulence in the disk and the viscosity associated with turbulence that is localized in a thin equatorial region comprising the dust layer and is caused by the Kelvin-Helmholtz instability. The evaporation of water ice and the continuity of the mass flux of the nonvolatile component on the ice line is also taken into account. It is shown that the accumulation of solid matter on either side of the ice line and in other regions of the disk is determined primarily by the ratio of the radii of dust aggregates on either side of the ice line. If after the ice evaporation the sizes (or density) of dust aggregates decrease by an order of magnitude or more, the density of the solid phase of the layer's matter in the annular zone adjacent to the ice line from the inside increases sharply. If, however, the sizes of the aggregates on the inner side of the ice line are only a few times smaller than behind the ice line, then in the same zone there is a deficit of mass at the place of the modern asteroid belt. We have obtained constraints on the parameters at which the layer compaction is possible: the global turbulence viscosity parameter (α < 10-5), the initial radial distribution of the surface density of the dust layer, and the distribution of the gas surface density in the disk. Restrictions on the surface density depend on the size of dust aggregates. It is shown that the timescale of radial contraction of a dust layer consisting of meter-sized bodies is two orders of magnitude and that of decimeter ones, an order of magnitude greater than the timescale of the radial drift of individual particles if there is no dust layer.

Trends in long-period seismicity related to magmatic fluid compositions

USGS Publications Warehouse

Morrissey, M.M.; Chouet, B.A.

2001-01-01

Sound speeds and densities are calculated for three different types of fluids: gas-gas mixture; ash-gas mixture; and bubbly liquid. These fluid properties are used to calculate the impedance contrast (Z) and crack stiffness (C) in the fluid-driven crack model (Chouet: J. Geophys. Res., 91 (1986) 13,967; 101 (1988) 4375; A seismic model for the source of long-period events and harmonic tremor. In: Gasparini, P., Scarpa, R., Aki, K. (Eds.), Volcanic Seismology, IAVCEI Proceedings in Volcanology, Springer, Berlin, 3133). The fluid-driven crack model describes the far-field spectra of long-period (LP) events as modes of resonance of the crack. Results from our calculations demonstrate that ash-laden gas mixtures have fluid to solid density ratios comparable to, and fluid to solid velocity ratios lower than bubbly liquids (gas-volume fractions 20% gas-volume fraction yields values of Q-1r similar to those for a rectangular crack. As with gas-gas and ash-gas mixtures, an increase in mass fraction narrows the bandwidth of the dominant mode and shifts the spectra to lower frequencies. Including energy losses due to dissipative processes in a bubbly liquid increases attenuation. Attenuation may also be higher in ash-gas mixtures and foams if the effects of momentum and mass transfer between the phases were considered in the calculations. ?? 2001 Elsevier Science B. V. All rights reserved.

Drude weight and optical conductivity of a two-dimensional heavy-hole gas with k-cubic spin-orbit interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mawrie, Alestin; Ghosh, Tarun Kanti

We present a detailed theoretical study on zero-frequency Drude weight and optical conductivity of a two-dimensional heavy-hole gas (2DHG) with k-cubic Rashba and Dresselhaus spin-orbit interactions. The presence of k-cubic spin-orbit couplings strongly modifies the Drude weight in comparison to the electron gas with k-linear spin-orbit couplings. For large hole density and strong k-cubic spin-orbit couplings, the density dependence of Drude weight deviates from the linear behavior. We establish a relation between optical conductivity and the Berry connection. Unlike two-dimensional electron gas with k-linear spin-orbit couplings, we explicitly show that the optical conductivity does not vanish even for equal strengthmore » of the two spin-orbit couplings. We attribute this fact to the non-zero Berry phase for equal strength of k-cubic spin-orbit couplings. The least photon energy needed to set in the optical transition in hole gas is one order of magnitude smaller than that of electron gas. Types of two van Hove singularities appear in the optical spectrum are also discussed.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liang, Linyun; Mei, Zhi-Gang; Yacout, Abdellatif M.

We have developed a mesoscale phase-field model for studying the effect of recrystallization on the gas-bubble-driven swelling in irradiated U-Mo alloy fuel. The model can simulate the microstructural evolution of the intergranular gas bubbles on the grain boundaries as well as the recrystallization process. Our simulation results show that the intergranular gas-bubble-induced fuel swelling exhibits two stages: slow swelling kinetics before recrystallization and rapid swelling kinetics with recrystallization. We observe that the recrystallization can significantly expedite the formation and growth of gas bubbles at high fission densities. The reason is that the recrystallization process increases the nucleation probability of gasmore » bubbles and reduces the diffusion time of fission gases from grain interior to grain boundaries by increasing the grain boundary area and decreasing the diffusion distance. The simulated gas bubble shape, size distribution, and density on the grain boundaries are consistent with experimental measurements. We investigate the effect of the recrystallization on the gas-bubble-driven fuel swelling in UMo through varying the initial grain size and grain aspect ratio. We conclude that the initial microstructure of fuel, such as grain size and grain aspect ratio, can be used to effectively control the recrystallization and therefore reduce the swelling in U-Mo fuel.« less

Si-rich W silicide films composed of W-atom-encapsulated Si clusters deposited using gas-phase reactions of WF6 with SiH4.

PubMed

Okada, Naoya; Uchida, Noriyuki; Kanayama, Toshihiko

2016-02-28

We formed Si-rich W silicide films composed of Sin clusters, each of which encapsulates a W atom (WSi(n) clusters with 8 < n ≤ ∼ 12), by using a gas-phase reaction between WF6 and SiH4 in a hot-wall reactor. The hydrogenated WSi(n)H(x) clusters with reduced F concentration were synthesized in a heated gas phase and subsequently deposited on a substrate heated to 350-420 °C, where they dehydrogenated and coalesced into the film. Under a gas pressure of SiH4 high enough for the WSi(n)H(x) reactant to collide a sufficient number of times with SiH4 molecules before reaching the substrate, the resulting film was composed of WSi(n) clusters with a uniform n, which was determined by the gas temperature. The formed films were amorphous semiconductors with an optical gap of ∼0.8-1.5 eV and an electrical mobility gap of ∼0.05-0.12 eV, both of which increased as n increased from 8 to 12. We attribute this dependence to the reduction of randomness in the Si network as n increased, which decreased the densities of band tail states and localized states.

OT1_dlis_2: Ammonia as a Tracer of the Earliest Stages of Star Formation

NASA Astrophysics Data System (ADS)

Lis, D.

2010-07-01

Stars form in molecular cloud cores, cold and dense regions enshrouded by dust. The initiation of this process is among the least understood steps of star formation. Highresolution heterodyne spectroscopy provides invaluable information about the physical conditions (density, temperature), kinematics (infall, outflows), and chemistry of these regions. Classical molecular tracers, such CO, CS, and many other abundant gasphase species, have been shown to freeze out onto dust grain mantles in prestellar cores. However, Nbearing species, in particular ammonia, are much less affected by depletion and are observed to stay in the gas phase at densities in excess of 1e6 cm3. The molecular freezeout has important consequences for the chemistry of dense gas. In particular, the depletion of abundant gasphase species with heavy atoms drives up abundances of deuterated H3+ isotopologues, which in turn results in spectacular deuteration levels of molecules that do remain in the gas phase. Consequently, lines of deuterated Nbearing species, in particular the fundamental lines of ammonia isotopologues, having very high critical densities, are optimum tracers of innermost regions of dense cores. We propose to study the morphology, density structure and kinematics of cold and dense cloud cores, by mapping the spatial distribution of ammonia isotopologues in isolated dense prestellar cores using Herschel/HIFI. These observations provide optimum probes of the onset of star formation, as well as the physical processes that control gasgrain interaction, freezeout, mantle ejection and deuteration. The sensitive, highresolution spectra acquired within this program will be analyzed using sophisticated radiative transfer models and compared with outputs of stateoftheart 3D MHD simulations and chemical models developed by the members of our team.

Exploring cavity-mediated long-range interactions in a dilute quantum gas

NASA Astrophysics Data System (ADS)

Landig, Renate; Mottl, Rafael; Brennecke, Ferdinand; Baumann, Kristian; Donner, Tobias; Esslinger, Tilman

2013-05-01

We report on the observation of a characteristic change in the excitation spectrum of a Bose-Einstein condensate and increased density fluctuations due to cavity-mediated atom-atom interactions. Increasing the strength of the interaction leads to a softening of an excitation mode at finite momentum, preceding a superfluid to supersolid phase transition. The observed behavior is reminiscent of a roton minimum, as predicted for quantum gases with long-range interactions. We create long-range interactions in the BEC using a non-resonant transverse pump beam which induces virtual photon exchange via the vacuum field of an optical cavity. The mode softening is spectroscopically studied across the phase transition using a variant of Bragg spectroscopy. At the phase transition a diverging density response is observed which is linked to increased density fluctuations. Using the cavity dissipation channel we monitor these fluctuations in real-time and identify the influence of measurement backaction onto the critical behavior of the system.

Transition of a small-bipolaron gas to a Fröhlich polaron in a deformable lattice

NASA Astrophysics Data System (ADS)

Hettiarachchi, Gayan Prasad; Muhid, Mohd Nazlan Mohd; Hamdan, Halimaton

2018-04-01

The electronic properties of guest Cs atoms in a deformable lattice are investigated at various densities n . Low values of n show optical absorptions of small bipolarons. At intermediate n values, new bands appear in the midinfrared (MIR) and high-frequency regions, which coexist with the small bipolaron bands. With a further increase in n , the small bipolaron bands become less discernible and subsequently disappear, resulting in the appearance of a Drude component superimposed on a MIR sideband suggesting a phase transition to a polaronic metal. In this itinerant phase, an approximately twofold mass enhancement is observed. This continuous transition of a gas of small bipolarons to a polaronic metal characterized by a Fröhlich polaron reveals an important part of the complex phase diagram of the metal-insulator transition in a deformable lattice.

Design and Operation of a Two-Color Interferometer to Measure Plasma and Neutral Gas Densities in a Laser-Triggered Spark Gap Switch

NASA Astrophysics Data System (ADS)

Camacho, J. F.; Ruden, E. L.; Domonkos, M. T.; Schmitt-Sody, A.; Lucero, A.

2014-10-01

A Mach-Zehnder imaging interferometer, operating with 1064-nm and 532-nm wavelength beams from a short-pulse laser and a frequency-doubled branch, respectively, has been designed and built to simultaneously measure plasma free electron and neutral gas densities profiles within a laser-triggered spark gap switch with a 5-mm gap. The switch will be triggered by focusing a separate 532-nm or 1064-nm laser pulse along the gap's axis to trigger low-jitter breakdown. Illuminating the gap transverse to this axis, the diagnostic will generate interferograms for each wavelength, which will then be numerically converted to phase-shift maps. These will be used to calculate independent line-integrated free electron and neutral density profiles by exploiting their different frequency dispersion curves. The density profiles themselves, then, will be calculated by Abel inversion. Details of the interferometer's design will be presented along with density data obtained using a variety of fill gasses at various pressures. Other switch parameters will be varied as well in order to characterize more fully the performance of the switch.

Finite-T correlations and free exchange-correlation energy of quasi-one-dimensional electron gas

NASA Astrophysics Data System (ADS)

Garg, Vinayak; Sharma, Akariti; Moudgil, R. K.

2018-02-01

We have studied the effect of temperature on static density-density correlations and plasmon excitation spectrum of quasi-one-dimensional electron gas (Q1DEG) using the random phase approximation (RPA). Numerical results for static structure factor, pair-correlation function, static density susceptibility, free exchange-correlation energy and plasmon dispersion are presented over a wide range of temperature and electron density. As an interesting result, we find that the short-range correlations exhibit a non-monotonic dependence on temperature T, initially growing stronger (i.e. the pair-correlation function at small inter-electron spacing assuming relatively smaller values) with increasing T and then weakening above a critical T. The cross-over temperature is found to increase with increasing coupling among electrons. Also, the q = 2kF peak in the static density susceptibility χ(q,ω = 0,T) at T = 0 K smears out with rising T. The free exchange-correlation energy and plasmon dispersion show a significant variation with T, and the trend is qualitatively the same as in higher dimensions.

Spheroidization of molybdenum powder by radio frequency thermal plasma

NASA Astrophysics Data System (ADS)

Liu, Xiao-ping; Wang, Kuai-she; Hu, Ping; Chen, Qiang; Volinsky, Alex A.

2015-11-01

To control the morphology and particle size of dense spherical molybdenum powder prepared by radio frequency (RF) plasma from irregular molybdenum powder as a precursor, plasma process parameters were optimized in this paper. The effects of the carrier gas flow rate and molybdenum powder feeding rate on the shape and size of the final products were studied. The molybdenum powder morphology was examined using high-resolution scanning electron microscopy. The powder phases were analyzed by X-ray diffraction. The tap density and apparent density of the molybdenum powder were investigated using a Hall flow meter and a Scott volumeter. The optimal process parameters for the spherical molybdenum powder preparation are 50 g/min powder feeding rate and 0.6 m3/h carrier gas rate. In addition, pure spherical molybdenum powder can be obtained from irregular powder, and the tap density is enhanced after plasma processing. The average size is reduced from 72 to 62 µm, and the tap density is increased from 2.7 to 6.2 g/cm3. Therefore, RF plasma is a promising method for the preparation of high-density and high-purity spherical powders.

Aspects of High-Resolution Gas Chromatography as Applied to the Analysis of Hydrocarbon Fuels and Other Complex Organic Mixtures. Volume 2. Survey of Sample Insertion Techniques.

DTIC Science & Technology

1985-06-01

packed column, with low liquid loading (2. 0 mm ID, 4% liquid phase loading on diatomaceous earth *) 0.3 Medium bore analytical packed column, with...moderate liquid loading (4. 5 mm ID, 8%16 liquid phase loading on diatomaceous earth *) 3.0 -3 * diatomaceous earth density 0.24 gm cm 12 associated with the...hydrocarbon fuels. Certain injector inserts have contained packed chromatographic media, e.g., stationary phases coated onto diatomaceous earth . This type

Evidence of environmental strains on charge injection in silole-based organic light-emitting diodes

NASA Astrophysics Data System (ADS)

Huby, N.; Hirsch, L.; Aubouy, L.; Gerbier, P.; van der Lee, A.; Amy, F.; Kahn, A.

2007-03-01

Using density functional theory (DFT) computations, we have demonstrated a substantial skeletal relaxation when the structure of 2,5-[bis-(4-anthracene-9-yl-phenyl]-1,1-dimethyl-3,4-diphenyl-silole (BAS) is optimized in the gas-phase comparing with the molecular structure determined from monocrystal x-ray diffraction. The origin of such a relaxation is explained by a strong environmental strains induced by the presence of anthracene entities. Moreover, the estimation of the frontier orbital levels showed that this structural relaxation affects mainly the LUMO that is lowered of 190meV in the gas phase. To check if these theoretical findings would be confirmed for thin films of BAS, we turned to ultraviolet photoemission spectroscopy and/or inverse photoemission spectroscopy and electro-optical measurements. Interestingly, the study of the current density or voltage and luminance or voltage characteristics of an ITO/PEDOT/BAS/Au device clearly demonstrated a very unusual temperature-dependent behavior. Using a thermally assisted tunnel transfer model, we found that this behavior likely originated from the variation of the electronic affinity of the silole derivative with the temperature. The thermal agitation relaxes the molecular strains in thin films as it is shown when passing from the crystalline to the gas phase. The relaxation of the intramolecular thus induces an increase of the electronic affinity and, as a consequence, the more efficient electron injection in organic light-emitting diodes.

Evaluation of Density Functionals and Basis Sets for Carbohydrates

USDA-ARS?s Scientific Manuscript database

Correlated ab initio wave function calculations using MP2/aug-cc-pVTZ model chemistry have been performed for three test sets of gas phase saccharide conformations to provide reference values for their relative energies. The test sets consist of 15 conformers of alpha and beta-D-allopyranose, 15 of ...

In-situ study of the gas-phase composition and temperature of an intermediate-temperature solid oxide fuel cell anode surface fed by reformate natural gas

NASA Astrophysics Data System (ADS)

Santoni, F.; Silva Mosqueda, D. M.; Pumiglia, D.; Viceconti, E.; Conti, B.; Boigues Muñoz, C.; Bosio, B.; Ulgiati, S.; McPhail, S. J.

2017-12-01

An innovative experimental setup is used for in-depth and in-operando characterization of solid oxide fuel cell anodic processes. This work focuses on the heterogeneous reactions taking place on a 121 cm2 anode-supported cell (ASC) running with a H2, CH4, CO2, CO and steam gas mixture as a fuel, using an operating temperature of 923 K. The results have been obtained by analyzing the gas composition and temperature profiles along the anode surface in different conditions: open circuit voltage (OCV) and under two different current densities, 165 mA cm-2 and 330 mA cm-2, corresponding to 27% and 54% of fuel utilization, respectively. The gas composition and temperature analysis results are consistent, allowing to monitor the evolution of the principal chemical and electrochemical reactions along the anode surface. A possible competition between CO2 and H2O in methane internal reforming is shown under OCV condition and low current density values, leading to two different types of methane reforming: Steam Reforming and Dry Reforming. Under a current load of 40 A, the dominance of exothermic reactions leads to a more marked increase of temperature in the portion of the cell close to the inlet revealing that current density is not uniform along the anode surface.

CORRELATIONS BETWEEN COMPOSITIONS AND ORBITS ESTABLISHED BY THE GIANT IMPACT ERA OF PLANET FORMATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dawson, Rebekah I.; Lee, Eve J.; Chiang, Eugene, E-mail: rdawson@psu.edu

The giant impact phase of terrestrial planet formation establishes connections between super-Earths’ orbital properties (semimajor axis spacings, eccentricities, mutual inclinations) and interior compositions (the presence or absence of gaseous envelopes). Using N -body simulations and analytic arguments, we show that spacings derive not only from eccentricities, but also from inclinations. Flatter systems attain tighter spacings, a consequence of an eccentricity equilibrium between gravitational scatterings, which increase eccentricities, and mergers, which damp them. Dynamical friction by residual disk gas plays a critical role in regulating mergers and in damping inclinations and eccentricities. Systems with moderate gas damping and high solid surfacemore » density spawn gas-enveloped super-Earths with tight spacings, small eccentricities, and small inclinations. Systems in which super-Earths coagulate without as much ambient gas, in disks with low solid surface density, produce rocky planets with wider spacings, larger eccentricities, and larger mutual inclinations. A combination of both populations can reproduce the observed distributions of spacings, period ratios, transiting planet multiplicities, and transit duration ratios exhibited by Kepler super-Earths. The two populations, both formed in situ, also help to explain observed trends of eccentricity versus planet size, and bulk density versus method of mass measurement (radial velocities versus transit timing variations). Simplifications made in this study—including the limited time span of the simulations, and the approximate treatments of gas dynamical friction and gas depletion history—should be improved on in future work to enable a detailed quantitative comparison to the observations.« less

Sorption Phase of Supercritical CO2 in Silica Aerogel: Experiments and Mesoscale Computer Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rother, Gernot; Vlcek, Lukas; Gruszkiewicz, Miroslaw

2014-01-01

Adsorption of supercritical CO2 in nanoporous silica aerogel was investigated by a combination of experiments and molecular-level computer modeling. High-pressure gravimetric and vibrating tube densimetry techniques were used to measure the mean pore fluid density and excess sorption at 35 C and 50 C and pressures of 0-200 bar. Densification of the pore fluid was observed at bulk fluid densities below 0.7 g/cm3. Far above the bulk fluid density, near-zero sorption or weak depletion effects were measured, while broad excess sorption maxima form in the vicinity of the bulk critical density region. The CO2 sorption properties are very similar formore » two aerogels with different bulk densities of 0.1 g/cm3 and 0.2 g/cm3, respectively. The spatial distribution of the confined supercritical fluid was analyzed in terms of sorption- and bulk-phase densities by means of the Adsorbed Phase Model (APM), which used data from gravimetric sorption and small-angle neutron scattering experiments. To gain more detailed insight into supercritical fluid sorption, large-scale lattice gas GCMC simulations were utilized and tuned to resemble the experimental excess sorption data. The computed three-dimensional pore fluid density distributions show that the observed maximum of the excess sorption near the critical density originates from large density fluctuations pinned to the pore walls. At this maximum, the size of these fluctuations is comparable to the prevailing pore sizes.« less

In Situ Raman Spectroscopic Observations of Gas-Saturated Rising Oil droplets: Simulation with Decane as an Oil-Equivalent Substitute

NASA Astrophysics Data System (ADS)

Peltzer, E. T.; Walz, P. M.; Brewer, P. G.

2016-02-01

Oil droplets rising from the sea floor, whether from seeps or well leakage, contain very large quantities of dissolved gas that profoundly affects their density and critical oil-water interfacial characteristics. The primary dissolved gas is methane which may be up to 30% of the molar volume. This can create a hydrate skin as the methane gas is shed from the oil as it rises through the water column, thus decreasing in pressure and increasing in temperature, and steadily changing the rising droplet buoyancy. We have explored this phenomenon by executing controlled ROV based experiments with a "bubble cup" technique in which a small volume of gas saturated decane (saturated with pure methane, a mix of methane and nitrogen , or a mix of methane and CO2) is interrogated by laser Raman spectroscopy. The use of decane as an oil "substitute" is required since natural oil samples are highly fluorescent due to the presence of polycyclic aromatic hydrocarbons. We have devised Matlab techniques for extracting the spectroscopic dissolved methane signal from the thicket of decane peaks that surround it. We have directly observed the rate at which gases are lost from the "oil" per unit area at depths in the water column that are both within and outside the hydrate forming phase boundary. We have compared the behavior of both a non-hydrate forming dissolved gas (nitrogen) with CO2 where the hydrate phase boundary is at significantly shallower depth. The results indicate complex interfacial behavior and physical chemistry. We did not observe direct gas bubble formation on the decane outer surface but did observe gas bubble formation within the oil droplets as they rose through the water column. Because there are significant energy barriers for homogeneous bubble formation within the decane phase, we took this as evidence of significant gas super-saturation within the oil droplet. The gas loss rates increased significantly in all cases when the hydrate phase boundary was crossed.

A revised analysis of Lawson criteria and its implications for ICF

DOE Office of Scientific and Technical Information (OSTI.GOV)

Panarella, E.

1995-12-31

Recently, a re-examination of the breakeven conditions for D-T plasmas has been presented. The results show that breakeven might not follow the Lawson nt rule, and in particular the plasma containment time seems to have lost the importance that it previously had. Moreover, a minimum particle density of the order of {approximately}10{sup 15} cm{sup {minus}3} has been found to be required for breakeven, which indicates that the inertial confinement fusion effort is in the right position to reach the fusion goal. In light of these results, a reassessment of Lawson`s analysis has been undertaken. Lawson considered the case of amore » pulsed system that followed this idealized cycle: the gas is heated instantaneously to a temperature T, which is maintained for a time t, after which the gas is allowed to cool. Conduction loss is neglected entirely, and the energy used to heat the gas and supply the radiation loss is regained as useful heat. In order to illustrate how the analysis by Lawson can be improved, the cycle to which the gas is subjected should be divided in three phases: 1st phase: rapid heating of the gas for a time t{sub 1} to bring it from the original ambient temperature to the fusion temperature T; 2nd phase: continuous injection of energy in the plasma for a time t{sub 2} to maintain the temperature T; 3rd phase: no more injection of energy and cooling of the gas to the ambient temperature in a time t{sub 3}.« less

Formation Of the Giant Planets By Concurrent Accretion Of Solids And Gas

NASA Technical Reports Server (NTRS)

Pollack, James B.; Hubickyj, Olenka; Bodenheimer, Peter; Lissauer, Jack J.; Podolak, Morris; Greenzweig, Yuval; Cuzzi, Jeffery N. (Technical Monitor)

1995-01-01

New numerical simulations of the formation of the giant planets are presented, in which for the first time both the gas and planetesimal accretion rates are calculated in a self-consistent, interactive fashion. The simulations combine three elements: 1) three-body accretion cross-sections of solids onto an isolated planetary embryo, 2) a stellar evolution code for the planet's gaseous envelope, and 3) a planetesimal dissolution code within the envelope, used to evaluate the planet's effective capture radius and the energy deposition profile of accreted material. Major assumptions include: The planet is embedded in a disk of gas and small planetesimals with locally uniform initial surface mass density, and planetesimals are not allowed to migrate into or out of the planet's feeding zone. All simulations are characterized by three major phases. During the first phase, the planet's mass consists primarily of solid material. The planetesimal accretion rate, which dominates that of gas, rapidly increases owing to runaway accretion, then decreases as the planet's feeding zone is depleted. During the second phase, both solid and gas accretion rates are small and nearly independent of time. The third phase, marked by runaway gas accretion, starts when the solid and gas masses are about equal. It is engendered by a strong positive feedback on the gas accretion rates, driven by the rapid contraction of the gaseous envelope and the rapid expansion of the outer boundary, which depends on the planet's total mass. The overall evolutionary time scale is generally determined by the length of the second phase. The actual rates at which the giant planets accreted small planetesimals is probably intermediate between the constant rates assumed in most previous studies and the highly variable rates that we have used. Within the context, of the adopted model of planetesimal accretion, the joint constraints of the time scale for dissipation of the solar nebula and the current high-Z masses of the giant planets lead to estimates of the initial surface density (sigma(sub init)) of planetesimals in the outer region of the solar nebula. The results show sigma(sub init) approx. = 10 g/sq cm near Jupiter's orbit and that sigma(sub init) proportional to alpha(sup -2), where alpha is the distance from the Sun. These values are a factor of 3 - 4 times as high as that of the "minimum mass" solar nebula at Jupiter's distance and a factor of 2 - 3 times as high it Saturn's distance. Our estimates for the formation time of Jupiter and Saturn are 1 - 10 million years while those for Uranus fall in the range of 2 - 16 million years. These estimates follow from the properties of our Solar System and do not necessarily apply to giant planets in other planetary systems.

The density structure and star formation rate of non-isothermal polytropic turbulence

NASA Astrophysics Data System (ADS)

Federrath, Christoph; Banerjee, Supratik

2015-04-01

The interstellar medium of galaxies is governed by supersonic turbulence, which likely controls the star formation rate (SFR) and the initial mass function (IMF). Interstellar turbulence is non-universal, with a wide range of Mach numbers, magnetic fields strengths and driving mechanisms. Although some of these parameters were explored, most previous works assumed that the gas is isothermal. However, we know that cold molecular clouds form out of the warm atomic medium, with the gas passing through chemical and thermodynamic phases that are not isothermal. Here we determine the role of temperature variations by modelling non-isothermal turbulence with a polytropic equation of state (EOS), where pressure and temperature are functions of gas density, P˜ ρ ^Γ, T ˜ ρΓ - 1. We use grid resolutions of 20483 cells and compare polytropic exponents Γ = 0.7 (soft EOS), Γ = 1 (isothermal EOS) and Γ = 5/3 (stiff EOS). We find a complex network of non-isothermal filaments with more small-scale fragmentation occurring for Γ < 1, while Γ > 1 smoothes out density contrasts. The density probability distribution function (PDF) is significantly affected by temperature variations, with a power-law tail developing at low densities for Γ > 1. In contrast, the PDF becomes closer to a lognormal distribution for Γ ≲ 1. We derive and test a new density variance-Mach number relation that takes Γ into account. This new relation is relevant for theoretical models of the SFR and IMF, because it determines the dense gas mass fraction of a cloud, from which stars form. We derive the SFR as a function of Γ and find that it decreases by a factor of ˜5 from Γ = 0.7 to 5/3.

Buoyancy Driven Shear Flows of Bubble Suspensions

NASA Technical Reports Server (NTRS)

Koch, D. L.; Hill, R. J.; Chellppannair, T.; Zenit, R.; Zenit, R.; Spelt, P. D. M.

1999-01-01

In this work the gas volume fraction and the root-mean-squared fluid velocity are measured in buoyancy driven shear flows of bubble suspensions in a tall, inclined, rectangular channel. The experiments are performed under conditions where We << 1a nd Re >> 1, for which comparisons are made with kinetic theory and numerical simulations. Here Re = gamma(a(exp 2)/nu is the Reynolds number and We = rho(gamma(exp 2))a(exp 3)/sigma is the Weber number; gamma is the shear rate, a is the bubble radius, nu is the kinematic viscosity of the liquid, rho is the density of the liquid, and sigma is the surface tension of the gas/liquid interface. Kang et al. calculated the bubble phase pressure and velocity variance of sheared bubble suspensions under conditions where the bubbles are spherical and the liquid phase velocity field can be approximated using potential flow theory, i.e. We= 0 and Re >> 1. Such conditions can be achieved in an experiment using gas bubbles, with a radius of O(0.5mm), in water. The theory requires that there be no average relative motion of the gas and liquid phases, hence the motivation for an experimental program in microgravity. The necessity of performing preliminary, Earth based experiments, however, requires performing experiments where the gas phase rises in the liquid, which significantly complicates the comparison of experiments with theory. Rather than comparing experimental results with theory for a uniform, homogeneous shear flow, experiments can be compared directly with solutions of the averaged equations of motion for bubble suspensions. This requires accounting for the significant lift force acting on the gas phase when the bubbles rise parallel to the average velocity of the sheared suspension. Shear flows can be produced in which the bubble phase pressure gradient, arising from shear induced collisions amongst the bubbles, balances a body force (centrifugal or gravitational) on the gas phase. A steady, non-uniform gas volume fraction can be measured, from which the bubble phase pressure gradient can be obtained and compared to theory and numerical simulations. The presence of bounding walls further complicates the experiments, since the detailed interactions of the bubbles with bounding walls is not well understood, especially in the presence of gravity, where the momentum and energy exchange depends on the inclination of the wall.

Bose-Einstein Condensation of Long-Lifetime Polaritons in Thermal Equilibrium.

PubMed

Sun, Yongbao; Wen, Patrick; Yoon, Yoseob; Liu, Gangqiang; Steger, Mark; Pfeiffer, Loren N; West, Ken; Snoke, David W; Nelson, Keith A

2017-01-06

The experimental realization of Bose-Einstein condensation (BEC) with atoms and quasiparticles has triggered wide exploration of macroscopic quantum effects. Microcavity polaritons are of particular interest because quantum phenomena such as BEC and superfluidity can be observed at elevated temperatures. However, polariton lifetimes are typically too short to permit thermal equilibration. This has led to debate about whether polariton condensation is intrinsically a nonequilibrium effect. Here we report the first unambiguous observation of BEC of optically trapped polaritons in thermal equilibrium in a high-Q microcavity, evidenced by equilibrium Bose-Einstein distributions over broad ranges of polariton densities and bath temperatures. With thermal equilibrium established, we verify that polariton condensation is a phase transition with a well-defined density-temperature phase diagram. The measured phase boundary agrees well with the predictions of basic quantum gas theory.

Fabrication of high-density In3Sb1Te2 phase change nanoarray on glass-fabric reinforced flexible substrate

NASA Astrophysics Data System (ADS)

Yoon, Jong Moon; Shin, Dong Ok; Yin, You; Seo, Hyeon Kook; Kim, Daewoon; In Kim, Yong; Jin, Jung Ho; Kim, Yong Tae; Bae, Byeong-Soo; Ouk Kim, Sang; Lee, Jeong Yong

2012-06-01

Mushroom-shaped phase change memory (PCM) consisting of a Cr/In3Sb1Te2 (IST)/TiN (bottom electrode) nanoarray was fabricated via block copolymer lithography and single-step dry etching with a gas mixture of Ar/Cl2. The process was performed on a high performance transparent glass-fabric reinforced composite film (GFR Hybrimer) suitable for use as a novel substrate for flexible devices. The use of GFR Hybrimer with low thermal expansion and flat surfaces enabled successful nanoscale patterning of functional phase change materials on flexible substrates. Block copolymer lithography employing asymmetrical block copolymer blends with hexagonal cylindrical self-assembled morphologies resulted in the creation of hexagonal nanoscale PCM cell arrays with an areal density of approximately 176 Gb/in2.

Pseudogap temperature and effects of a harmonic trap in the BCS-BEC crossover regime of an ultracold Fermi gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsuchiya, Shunji; Research and Education Center for Natural Sciences, Keio University, 4-1-1 Hiyoshi, Kanagawa 223-8521; CREST

2011-10-15

We theoretically investigate excitation properties in the pseudogap regime of a trapped Fermi gas. Using a combined T-matrix theory with the local density approximation, we calculate strong-coupling corrections to single-particle local density of states (LDOS), as well as the single-particle local spectral weight (LSW). Starting from the superfluid phase transition temperature T{sub c}, we clarify how the pseudogap structures in these quantities disappear with increasing the temperature. As in the case of a uniform Fermi gas, LDOS and LSW give different pseudogap temperatures T{sup *} and T{sup **} at which the pseudogap structures in these quantities completely disappear. Determining T{supmore » *} and T{sup **} over the entire BCS (Bardeen-Cooper-Schrieffer)-BEC (Bose-Einstein condensation) crossover region, we identify the pseudogap regime in the phase diagram with respect to the temperature and the interaction strength. We also show that the so-called back-bending peak recently observed in the photoemission spectra by the JILA group may be explained as an effect of pseudogap phenomenon in the trap center. Since strong pairing fluctuations, spatial inhomogeneity, and finite temperatures are important keys in considering real cold Fermi gases, our results would be useful for clarifying normal-state properties of this strongly interacting Fermi system.« less

Black hole feedback in a multiphase interstellar medium

NASA Astrophysics Data System (ADS)

Bourne, Martin A.; Nayakshin, Sergei; Hobbs, Alexander

2014-07-01

Ultrafast outflows (UFOs) from supermassive black holes (SMBHs) are thought to regulate the growth of SMBHs and host galaxies, resulting in a number of observational correlations. We present high-resolution numerical simulations of the impact of a thermalized UFO on the ambient gas in the inner part of the host galaxy. Our results depend strongly on whether the gas is homogeneous or clumpy. In the former case all of the ambient gas is driven outward rapidly as expected based on commonly used energy budget arguments, while in the latter the flows of mass and energy de-couple. Carrying most of the energy, the shocked UFO escapes from the bulge via paths of least resistance, taking with it only the low-density phase of the host. Most of the mass is however in the high-density phase, and is affected by the UFO much less strongly, and may even continue to flow inwards. We suggest that the UFO energy leakage through the pores in the multiphase interstellar medium (ISM) may explain why observed SMBHs are so massive despite their overwhelmingly large energy production rates. The multiphase ISM effects reported here are probably under-resolved in cosmological simulations but may be included in prescriptions for active galactic nuclei feedback in future simulations and in semi-analytical models.

Transferring pharmaceuticals into the gas phase

NASA Astrophysics Data System (ADS)

Christen, Wolfgang; Krause, Tim; Rademann, Klaus

2008-11-01

The dissolution of molecules of biological interest in supercritical carbon dioxide is investigated using pulsed molecular beam mass spectrometry. Due to the mild processing temperatures of most supercritical fluids, their adiabatic expansion into vacuum permits to transfer even thermally very sensitive substances into the gas phase, which is particularly attractive for pharmaceutical and biomedical applications. In addition, supercritical CO2constitutes a chemically inert solvent that is compatible with hydrocarbon-free ultrahigh vacuum conditions. Here, we report on the dissolution and pulsed supersonic jet expansion of caffeine (C8H10N4O2), the provitamin menadione (C11H8O2), and the amino acid derivative l-phenylalanine tert-butyl ester hydrochloride (C6H5CH2CH(NH2)COOC(CH3)3[dot operator]HCl), into vacuum. An on-axis residual gas analyzer is used to monitor the relative amounts of solute and solvent in the molecular beam as a function of solvent densityE The excellent selectivity and sensitivity provided by mass spectrometry permits to probe even trace amounts of solutes. The strong density variation of CO2 close to the critical point results in a pronounced pressure dependence of the relative ion currents of solute and solvent molecules, reflecting a substantial change in solubility.

Chronology and pyroclastic stratigraphy of the May 18, 1980, eruption of Mount St. Helens, Washington

NASA Technical Reports Server (NTRS)

Criswell, C. William

1987-01-01

The eruption of Mount St. Helens on May 18, 1980 can be subdivided into six phases: the paroxysmal phase I, the early Plinian phase II, the early ash flow phase III, the climactic phase IV, the late ash flow phase V, and phase VI, the activity of which consisted of a low-energy ash plume. These phases are correlated with stratigraphic subunits of ash-fall tephra and pyroclastic flow deposits. Sustained vertical discharge of phase II produced evolved dacite with high S/Cl ratios. Ash flow activity of phase III is attributed to decreases in gas content, indicated by reduced S/Cl ratios and increased clast density of the less evolved gray pumice. Climactic events are attributed to vent clearing and exhaustion of the evolved dacite.

Transferability of electronic structure of four energetic materials by using single crystal and high resolution X-ray diffraction experiments

NASA Astrophysics Data System (ADS)

Chen, Yu-Sheng

The electronic structures of four energetic materials, trinitrodiazapentalene (C6H3N5O6, TNDAP), beta-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (C4H8N8O8, beta-HMX), 1,3,3-trinitroazetidine (C3H4N4O6, TNAZ), and hexahydro-1,3,5-trinitro-1,3,5-s-triazine (C3H6N6O6, RDX), have been analyzed using Hansen-Coppens multipole refinements, using high resolution X-ray diffraction data collected at low temperature, as well as from theoretical calculated structure factors from the solid state phase using density functional theory (DFT), plus B3LYP level theory, and the 6-31G* basis set. However, when comparing both the deformation density and the electrostatic potentials from the theoretical results in TNDAP and TNAZ, they disagree with the experimental results. Therefore, those results have been deposited in appendices A4 and A6, for future reference. In HMX and RDX the theoretical results are in good agreement with experimental results. The physical properties derived from the electronic structure in these four energetic materials, such as multipole populations, the values of the electron density and its Laplacian of the electron density at the bond critical points, have also been calculated using "Atoms in Molecules" (AIM) theory both from the solid state phase calculation, and the experiment, as well as directly calculated from the free molecule in the gas phase. The electron density and the magnitude of its Laplacian from the gas phase are always larger than for the solid state phase calculation and the experiment. This may be due to the packing effect. The transferability of the experimental electronic structure of the NO 2 groups from HMX to TNDAP, TNAZ and RDX are also presented here. Even though the major populated multipoles are robust (small e.s.d.'s), these are few in number, compared with other lower populated multipoles for which the populations span a larger range. Since the deformation electron density distributions are reconstructed using linear combinations of the multipoles, it is necessary to give more degrees of freedom in the refinements. Therefore, those electron density distributions which have a wider range of the multipole populations should not be fixed in the refinements. Utilizing the same coordinate system setup in the multipole refinements of the functional groups, this system can be used as a starting point for solving the charge distribution of a larger system.

Nanocrystalline Al7075 + 1 wt % Zr Alloy Prepared Using Mechanical Milling and Spark Plasma Sintering

PubMed Central

Málek, Přemysl; Minárik, Peter; Chráska, Tomáš; Novák, Pavel; Průša, Filip

2017-01-01

The microstructure, phase composition, and microhardness of both gas-atomized and mechanically milled powders of the Al7075 + 1 wt % Zr alloy were investigated. The gas-atomized powder exhibited a cellular microstructure (grain size of a few µm) with layers of intermetallic phases along the cell boundaries. Mechanical milling (400 revolutions per minute (RPM)/8 h) resulted in a grain size reduction to the nanocrystalline range (20 to 100 nm) along with the dissolution of the intermetallic phases. Milling led to an increase in the powder’s microhardness from 97 to 343 HV. Compacts prepared by spark plasma sintering (SPS) exhibited negligible porosity. The grain size of the originally gas-atomized material was retained, but the continuous layers of intermetallic phases were replaced by individual particles. Recrystallization led to a grain size increase to 365 nm in the SPS compact prepared from the originally milled powder. Small precipitates of the Al3Zr phase were observed in the SPS compacts, and they are believed to be responsible for the retainment of the sub-microcrystalline microstructure during SPS. A more intensive precipitation in this SPS compact can be attributed to a faster diffusion due to a high density of dislocations and grain boundaries in the milled powder. PMID:28930192

Quantum mechanical study of solvent effects in a prototype S{sub N}2 reaction in solution: Cl{sup −} attack on CH{sub 3}Cl

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuechler, Erich R.; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431; York, Darrin M., E-mail: york@biomaps.rutgers.edu

2014-02-07

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype S{sub N}2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resultingmore » free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.« less

Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.; York, Darrin M.

2014-02-01

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

Quantum mechanical study of solvent effects in a prototype SN2 reaction in solution: Cl- attack on CH3Cl.

PubMed

Kuechler, Erich R; York, Darrin M

2014-02-07

The nucleophilic attack of a chloride ion on methyl chloride is an important prototype SN2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

Properties of the circumgalactic medium in simulations compared to observations

NASA Astrophysics Data System (ADS)

Machado, R. E. G.; Tissera, P. B.; Lima Neto, G. B.; Sodré, L.

2018-01-01

Context. Galaxies are surrounded by extended gaseous halos that store significant fractions of chemical elements. These are syntethized by the stellar populations and later ejected into the circumgalactic medium (CGM) by different mechanism, of which supernova feedback is considered one of the most relevant. Aims: We aim to explore the properties of this metal reservoir surrounding star-forming galaxies in a cosmological context aiming to investigate the chemical loop between galaxies and their CGM, and the ability of the subgrid models to reproduce observational results. Methods: Using cosmological hydrodynamical simulations, we have analysed the gas-phase chemical contents of galaxies with stellar masses in the range 109-1011 M⊙. We estimated the fractions of metals stored in the different CGM phases, and the predicted O VI and Si III column densities within the virial radius. Results: We find roughly 107 M⊙ of oxygen in the CGM of simulated galaxies having M⋆ 1010 M⊙, in fair agreement with the lower limits imposed by observations. The Moxy is found to correlate with M⋆, at odds with current observational trends but in agreement with other numerical results. The estimated profiles of O VI column density reveal a substantial shortage of that ion, whereas Si III, which probes the cool phase, is overpredicted. Nevertheless, the radial dependences of both ions follow the respective observed profiles. The analysis of the relative contributions of both ions from the hot, warm and cool phases suggests that the warm gas (105 K < T < 106 K) should be more abundant in order to bridge the mismatch with the observations, or alternatively, that more metals should be stored in this gas-phase. These discrepancies provide important information to improve the subgrid physics models. Our findings show clearly the importance of tracking more than one chemical element and the difficulty of simultaneously satisfying the observables that trace the circumgalactic gas at different physical conditions. Additionally, we find that the X-ray coronae around the simulated galaxies have luminosities and temperatures in decent agreement with the available observational estimates.

Speckle measurements of density and temperature profiles in a model gas circuit breaker

NASA Astrophysics Data System (ADS)

Stoller, P. C.; Panousis, E.; Carstensen, J.; Doiron, C. B.; Färber, R.

2015-01-01

Speckle imaging was used to measure the density and temperature distribution in the arc zone of a model high voltage circuit breaker during the high current phase and under conditions simulating those present during current-zero crossings (current-zero-like arc); the arc was stabilized by a transonic, axial flow of synthetic air. A single probe beam was used; thus, accurate reconstruction was only possible for axially symmetric gas flows and arc channels. The displacement of speckles with respect to a reference image was converted to a line-of-sight integrated deflection angle, which was in turn converted into an axially symmetric refractive index distribution using a multistep process that made use of the inverse Radon transform. The Gladstone-Dale relation, which gives the index of refraction as a function of density, was extended to high temperatures by taking into account dissociation and ionization processes. The temperature and density were determined uniquely by assuming that the pressure distribution in the case of cold gas flow (in the absence of an arc) is not modified significantly by the arc. The electric conductivity distribution was calculated from the temperature profile and compared to measurements of the arc voltage and to previous results published in the literature for similar experimental conditions.

Strong imploding shock - The representative curve

NASA Astrophysics Data System (ADS)

Mishkin, E. A.; Alejaldre, C.

1981-02-01

The representative curve of the ideal gas behind the front of a spherically or cylindrically asymmetric strong imploding shock is derived. The partial differential equations of mass, momentum and energy conservation are reduced to a set of ordinary differential equations by the method of quasi-separation of variables, following which the reduced pressure and density as functions of the radius with respect to the shock front are explicit functions of coordinates defining the phase plane of the self-similar solution. The curve in phase space representing the state of the imploded gas behind the shock front is shown to pass through the point where the reduced pressure is maximum, which is located somewhat behind the shock front and ahead of the tail of the shock.

Chemistry in protoplanetary disks

NASA Astrophysics Data System (ADS)

Semenov, D. A.

2012-01-01

In this lecture I discuss recent progress in the understanding of the chemical evolution of protoplanetary disks that resemble our Solar system during the first ten million years. At the verge of planet formation, strong variations of temperature, density, and radiation intensities in these disks lead to a layered chemical structure. In hot, dilute and heavily irradiated atmosphere only simple radicals, atoms, and atomic ions can survive, formed and destroyed by gas-phase processes. Beneath the atmosphere a partly UV-shielded, warm molecular layer is located, where high-energy radiation drives rich chemistry, both in the gas phase and on dust surfaces. In a cold, dense, dark disk midplane many molecules are frozen out, forming thick icy mantles where surface chemistry is active and where complex (organic) species are synthesized.

Infrared photodissociation spectroscopy of M(N2)n(+) (M = Y, La, Ce; n = 7-8) in the gas phase.

PubMed

Xie, Hua; Shi, Lei; Xing, Xiaopeng; Tang, Zichao

2016-02-14

M(N2)n(+) (M = Y, La, Ce; n = 7-8) complexes have been studied by infrared photodissociation (IRPD) spectroscopy and density functional theory (DFT) calculations. The experimental results indicate that the N-N stretching vibrational frequencies are red-shifted from the gas-phase N2 value. The π back-donation is found to be a main contributor in these systems. IRPD spectra and DFT calculations reveal the coexistence of two isomers in the seven-coordinate M(N2)7(+) and eight-coordinate M(N2)8(+) complexes, respectively. The present studies on these metal-nitrogen complexes shed light on the interactions and coordinations toward N2 with transition and lanthanide metals.

Optical properties of anthocyanins in the gas phase

NASA Astrophysics Data System (ADS)

Ge, Xiaochuan; Calzolari, Arrigo; Baroni, Stefano

2015-01-01

The gas-phase optical properties of the six most common anthocyanins are studied using time-dependent density-functional theory. Different anthocyanins are classified into three groups, according to the number of low-frequency peaks displayed in the UV-vis spectrum. This behavior is analyzed in terms of one-electron transitions and interaction effects, the latter being rationalized using a suitable double-pole model. Moving from PBE to hybrid exchange-correlation functionals results in a hypsochromic shift of the optical gap. While the colors thus predicted do not quite match those observed in solution, thus highlighting the importance of solvation effects, adoption of hybrid functionals remarkably determines a greater chromatic uniformity of different molecules, in qualitative agreement with experimental evidence in acidic solutions.

Gas-phase formaldehyde adsorption isotherm studies on activated carbon: correlations of adsorption capacity to surface functional group density.

PubMed

Carter, Ellison M; Katz, Lynn E; Speitel, Gerald E; Ramirez, David

2011-08-01

Formaldehyde (HCHO) adsorption isotherms were developed for the first time on three activated carbons representing one activated carbon fiber (ACF) cloth, one all-purpose granular activated carbon (GAC), and one GAC commercially promoted for gas-phase HCHO removal. The three activated carbons were evaluated for HCHO removal in the low-ppm(v) range and for water vapor adsorption from relative pressures of 0.1-0.9 at 26 °C where, according to the IUPAC isotherm classification system, the adsorption isotherms observed exhibited Type V behavior. A Type V adsorption isotherm model recently proposed by Qi and LeVan (Q-L) was selected to model the observed adsorption behavior because it reduces to a finite, nonzero limit at low partial pressures and it describes the entire range of adsorption considered in this study. The Q-L model was applied to a polar organic adsorbate to fit HCHO adsorption isotherms for the three activated carbons. The physical and chemical characteristics of the activated carbon surfaces were characterized using nitrogen adsorption isotherms, X-ray photoelectron spectroscopy (XPS), and Boehm titrations. At low concentrations, HCHO adsorption capacity was most strongly related to the density of basic surface functional groups (SFGs), while water vapor adsorption was most strongly influenced by the density of acidic SFGs.

Pressure and phase dependence of the stereochemical course in hot tritium for hydrogen and chlorine-38 for chlorine substitution in meso- and rac-1,2-dichloro-1,2-difluoroethane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Machulla, H J; Stocklin, G

1974-03-28

The pressure dependence of the stereochemical course in hot homolytic T- for-H and /sup 38/ Cl-for-Cl substitution in mesoand rac-1,2-dichloro-l,2- difluoroethane has been studied from 10 to 10/sup 4/ Torr. Distinct differences are observed between the yield vs. density dependence of the retained and the inverted product. For both recoil tritium and chlorine, substitution with inversion of configuration is almost negligible in the gas phase and its yields remained constant over the entire pressure range studied. Typical pressure effects are observed, however, for substitution with retention of configuration, particularly for recoil chlorine. While the change from the high-pressure gas phasemore » to the liquid leaves T-for-H substitution almost unaffected, /sup 38/Cl-for- Cl substitution exhibits a strong phase effect. The absolute yields of the retained product increase by a factor of 2.5, that of the invented product by about 20, almost identical in both diastereomeric substrates. The density dependence of the HCl and HF elimination products is also different for recoil tritium and chlorine; in the latter case the yields follow the increasing trend observed for substitution. While for recoil tritium the predominant substitution channel seems to be a direct replacement with retention of configuration, even in the liquid phase, /sup 38/Cl-for-Cl substitution at higher densities cannot be satisfactorily explained on the basis of the impact model nor by caged radical combination. Alternatively, substitution via a caged complex is discussed. (auth)« less

Formation of H2-He substellar bodies in cold conditions. Gravitational stability of binary mixtures in a phase transition

NASA Astrophysics Data System (ADS)

Füglistaler, A.; Pfenniger, D.

2016-06-01

Context. Molecular clouds typically consist of 3/4 H2, 1/4 He and traces of heavier elements. In an earlier work we showed that at very low temperatures and high densities, H2 can be in a phase transition leading to the formation of ice clumps as large as comets or even planets. However, He has very different chemical properties and no phase transition is expected before H2 in dense interstellar medium conditions. The gravitational stability of fluid mixtures has been studied before, but these studies did not include a phase transition. Aims: We study the gravitational stability of binary fluid mixtures with special emphasis on when one component is in a phase transition. The numerical results are aimed at applications in molecular cloud conditions, but the theoretical results are more general. Methods: First, we study the gravitational stability of van der Waals fluid mixtures using linearized analysis and examine virial equilibrium conditions using the Lennard-Jones intermolecular potential. Then, combining the Lennard-Jones and gravitational potentials, the non-linear dynamics of fluid mixtures are studied via computer simulations using the molecular dynamics code LAMMPS. Results: Along with the classical, ideal-gas Jeans instability criterion, a fluid mixture is always gravitationally unstable if it is in a phase transition because compression does not increase pressure. However, the condensed phase fraction increases. In unstable situations the species can separate: in some conditions He precipitates faster than H2, while in other conditions the converse occurs. Also, for an initial gas phase collapse the geometry is essential. Contrary to spherical or filamentary collapses, sheet-like collapses starting below 15 K easily reach H2 condensation conditions because then they are fastest and both the increase of heating and opacity are limited. Conclusions: Depending on density, temperature and mass, either rocky H2 planetoids, or gaseous He planetoids form. H2 planetoids are favoured by high density, low temperature and low mass, while He planetoids need more mass and can form at temperature well above the critical value.

Gas-Phase Stability of Negatively Charged Organophosphate Metabolites Produced by Electrospray Ionization and Matrix-Assisted Laser Desorption/Ionization

NASA Astrophysics Data System (ADS)

Asakawa, Daiki; Mizuno, Hajime; Toyo'oka, Toshimasa

2017-12-01

The formation mechanisms of singly and multiply charged organophosphate metabolites by electrospray ionization (ESI) and their gas phase stabilities were investigated. Metabolites containing multiple phosphate groups, such as adenosine 5'-diphosphate (ADP), adenosine 5'-triphosphate (ATP), and D- myo-inositol-1,4,5-triphosphate (IP3) were observed as doubly deprotonated ions by negative-ion ESI mass spectrometry. Organophosphates with multiple negative charges were found to be unstable and often underwent loss of PO3 -, although singly deprotonated analytes were stable. The presence of fragments due to the loss of PO3 - in the negative-ion ESI mass spectra could result in the misinterpretation of analytical results. In contrast to ESI, matrix-assisted laser desorption ionization (MALDI) produced singly charged organophosphate metabolites with no associated fragmentation, since the singly charged anions are stable. The stability of an organophosphate metabolite in the gas phase strongly depends on its charge state. The fragmentations of multiply charged organophosphates were also investigated in detail through density functional theory calculations. [Figure not available: see fulltext.

Cleaving Off Uranyl Oxygens through Chelation: A Mechanistic Study in the Gas Phase

DOE PAGES

Abergel, Rebecca J.; de Jong, Wibe A.; Deblonde, Gauthier J. -P.; ...

2017-10-11

Recent efforts to activate the strong uranium-oxygen bonds in the dioxo uranyl cation have been limited to single oxo-group activation through either uranyl reduction and functionalization in solution, or by collision induced dissociation (CID) in the gas-phase, using mass spectrometry (MS). Here, we report and investigate the surprising double activation of uranyl by an organic ligand, 3,4,3-LI(CAM), leading to the formation of a formal U 6+ chelate in the gas-phase. The cleavage of both uranyl oxo bonds was experimentally evidence d by CID, using deuterium and 18O isotopic substitutions, and by infrared multiple photon dissociation (IRMPD) spectroscopy. Density functional theorymore » (DFT) computations predict that the overall reaction requires only 132 kJ/mol, with the first oxygen activation entailing about 107 kJ/mol. Here, combined with analysis of similar, but unreactive ligands, these results shed light on the chelation-driven mechanism of uranyl oxo bond cleavage, demonstrating its dependence on the presence of ligand hydroxyl protons available for direct interactions with the uranyl oxygens.« less

Theoretical predictions of properties and gas-phase chromatography behaviour of carbonyl complexes of group-6 elements Cr, Mo, W, and element 106, Sg.

PubMed

Pershina, V; Anton, J

2013-05-07

Fully relativistic, four-component density functional theory electronic structure calculations were performed for M(CO)6 of group-6 elements Cr, Mo, W, and element 106, Sg, with an aim to predict their adsorption behaviour in the gas-phase chromatography experiments. It was shown that seaborgium hexacarbonyl has a longer M-CO bond, smaller ionization potential, and larger polarizability than the other group-6 molecules. This is explained by the increasing relativistic expansion and destabilization of the (n - 1)d AOs with increasing Z in the group. Using results of the calculations, adsorption enthalpies of the group-6 hexacarbonyls on a quartz surface were predicted via a model of physisorption. According to the results, -ΔHads should decrease from Mo to W, while it should be almost equal--within the experimental error bars--for W and Sg. Thus, we expect that in the future gas-phase chromatography experiments it will be almost impossible--what concerns ΔHads--to distinguish between the W and Sg hexacarbonyls by their deposition on quartz.

A GAS-PHASE FORMATION ROUTE TO INTERSTELLAR TRANS-METHYL FORMATE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cole, Callie A.; Wehres, Nadine; Yang Zhibo

2012-07-20

The abundance of methyl formate in the interstellar medium has previously been underpredicted by chemical models. Additionally, grain surface chemistry cannot account for the relative abundance of the cis- and trans-conformers of methyl formate, and the trans-conformer is not even formed at detectable abundance on these surfaces. This highlights the importance of studying formation pathways to methyl formate in the gas phase. The rate constant and branching fractions are reported for the gas-phase reaction between protonated methanol and formic acid to form protonated trans-methyl formate and water as well as adduct ion: Rate constants were experimentally determined using a flowingmore » afterglow-selected ion flow tube apparatus at 300 K and a pressure of 530 mTorr helium. The results indicate a moderate overall rate constant of (3.19 {+-} 0.39) Multiplication-Sign 10{sup -10} cm{sup 3} s{sup -1} ({+-} 1{sigma}) and an average branching fraction of 0.05 {+-} 0.04 for protonated trans-methyl formate and 0.95 {+-} 0.04 for the adduct ion. These experimental results are reinforced by ab initio calculations at the MP2(full)/aug-cc-pVTZ level of theory to examine the reaction coordinate and complement previous density functional theory calculations. This study underscores the need for continued observational studies of trans-methyl formate and for the exploration of other gas-phase formation routes to complex organic molecules.« less

Reactions of sulfur dioxide with neutral vanadium oxide clusters in the gas phase. I. Density functional theory study.

PubMed

Jakubikova, Elena; Bernstein, Elliot R

2007-12-27

Thermodynamics of reactions of vanadium oxide clusters with SO2 are studied at the BPW91/LANL2DZ level of theory. BPW91/LANL2DZ is insufficient to properly describe relative V-O and S-O bond strengths of vanadium and sulfur oxides. Calibration of theoretical results with experimental data is necessary to compute reliable enthalpy changes for reactions between VxOy and SO2. Theoretical results indicate SO2 to SO conversion occurs for oxygen-deficient clusters and SO2 to SO3 conversion occurs for oxygen-rich clusters. Stable intermediate structures of VOy (y = 1 - 4) clusters with SO2 are also obtained at the BPW91/TZVP level of theory. Some possible mechanisms for SO3 formation and catalyst regeneration for condensed-phase systems are suggested. These results are in agreement with, and complement, gas-phase experimental studies of neutral vanadium oxide clusters.

Degenerate stars and gravitational collapse in AdS/CFT

NASA Astrophysics Data System (ADS)

Arsiwalla, Xerxes; de Boer, Jan; Papadodimas, Kyriakos; Verlinde, Erik

2011-01-01

We construct composite CFT operators from a large number of fermionic primary fields corresponding to states that are holographically dual to a zero temperature Fermi gas in AdS space. We identify a large N regime in which the fermions behave as free particles. In the hydrodynamic limit the Fermi gas forms a degenerate star with a radius determined by the Fermi level, and a mass and angular momentum that exactly matches the boundary calculations. Next we consider an interacting regime, and calculate the effect of the gravitational back-reaction on the radius and the mass of the star using the Tolman-Oppenheimer-Volkoff equations. Ignoring other interactions, we determine the "Chandrasekhar limit" beyond which the degenerate star (presumably) undergoes gravitational collapse towards a black hole. This is interpreted on the boundary as a high density phase transition from a cold baryonic phase to a hot deconfined phase.

Equation of State and Viscosity of Tantalum and Iron from First Principles

NASA Astrophysics Data System (ADS)

Miljacic, Ljubomir; Demers, Steven; van de Walle, Axel

2011-03-01

To understand and model at continuum level the high-energy-density dynamic response in transition metals like Tantalum and Iron, as it arises in hypervelocity impact experiments, an accurate prediction of the underlying thermodynamic and kinetic properties for a range of temperatures and pressures is of critical importance. The relevant time scale of atomic motion in a dense gas, liquid, and solid is accessible with ab-initio Molecular Dynamics (MD) simulations. We calculate EoS for Ta and Fe via Thermodynamical Integration in 2D (V,T) phase space throughout different single and two-component phases. To reduce the ab-initio demand in selected regions of the space, we fit available gas-liquid data to the Peng-Robinson model and treat the solid phase within the Boxed-quasi-harmonic approximation. In the fluid part of the 2D phase space, we calculate shear viscosity via Green-Kubo relations, as time integration of the stress autocorrelation function.

Solvation enthalpies and heat capacities of n-alkanes in four polymer phases by capillary gas chromatography.

PubMed

Görgenyi, Miklós; Héberger, Károly

2005-04-01

Molar solvation enthalpy (deltasol H(o)298) and molar heat capacity changes (deltasol C(o)p) were determined by gas chromatography for the C6-C12 n-alkanes on four preferred stationary phases (100% polydimethyl siloxane, 50% diphenyl-50% dimethyl polysiloxane, 50% trifluoropropyl methylsiloxane, and polyethylene glycol) in commercial FSOT. Statistical evaluation indicated the temperature independence of deltasol C(o)p in the range 303-393 K. Deltasol H(o)298 depends linearly on the number of carbon atoms in the n-alkanes, but no linearity could be established for deltasol C(o)p of higher homologues on polar columns, which may be due to a more ordered state on the liquid phase. The homologues for which a linear temperature dependence exists demonstrated that deltasol C(o)p is related linearly to the van der Waals volume and the temperature derivative of the density of the stationary phase. The results are consistent with a simple physical explanation at the molecular level.

Simulating the control of molecular reactions via modulated light fields: from gas phase to solution

NASA Astrophysics Data System (ADS)

Thallmair, Sebastian; Keefer, Daniel; Rott, Florian; de Vivie-Riedle, Regina

2017-04-01

Over the past few years quantum control has proven to be very successful in steering molecular processes. By combining theory with experiment, even highly complex control aims were realized in the gas phase. In this topical review, we illustrate the past achievements on several examples in the molecular context. The next step for the quantum control of chemical processes is to translate the fruitful interplay between theory and experiment to the condensed phase and thus to the regime where chemical synthesis can be supported. On the theory side, increased efforts to include solvent effects in quantum control simulations were made recently. We discuss two major concepts, namely an implicit description of the environment via the density matrix algorithm and an explicit inclusion of solvent molecules. By application to chemical reactions, both concepts conclude that despite environmental perturbations leading to more complex control tasks, efficient quantum control in the condensed phase is still feasible.

Rapid granular flows on a rough incline: phase diagram, gas transition, and effects of air drag.

PubMed

Börzsönyi, Tamás; Ecke, Robert E

2006-12-01

We report experiments on the overall phase diagram of granular flows on an incline with emphasis on high inclination angles where the mean layer velocity approaches the terminal velocity of a single particle free falling in air. The granular flow was characterized by measurements of the surface velocity, the average layer height, and the mean density of the layer as functions of the hopper opening, the plane inclination angle, and the downstream distance x of the flow. At high inclination angles the flow does not reach an x -invariant steady state over the length of the inclined plane. For low volume flow rates, a transition was detected between dense and very dilute (gas) flow regimes. We show using a vacuum flow channel that air did not qualitatively change the phase diagram and did not quantitatively modify mean flow velocities of the granular layer except for small changes in the very dilute gaslike phase.

The Postshock Chemical Lifetimes of Outflow Tracers and a Possible New Mechanism to Produce Water Ice Mantles

NASA Technical Reports Server (NTRS)

Bergin, Edwin A.; Melnick, Gary J.; Neufeld, David A.

1998-01-01

We have used a coupled time-dependent chemical and dynamical model to investigate the lifetime of the chemical legacy in the wake of C-type shocks. We concentrate this study on the chemistry of H2O and O2, two molecules which are predicted to have abundances that are significantly affected in shock-heated gas. Two models are presented: (1) a three-stage model of preshock, shocked, and postshock gas; and (2) a Monte Carlo cloud simulation where we explore the effects of stochastic shock activity on molecular gas over a cloud lifetime. For both models we separately examine the pure gas-phase chemistry as well as the chemistry including the interactions of molecules with grain surfaces. In agreement with previous studies, we find that shock velocities in excess of 10 km/s are required to convert all of the oxygen not locked in CO into H2O before the gas has an opportunity to cool. For pure gas phase models the lifetime of the high water abundances, or "H2O legacy," in the postshock gas is approximately (4-7) x 10(exp 5) yr, independent of the gas density. A density dependence for the lifetime of H2O is found in gas-grain models as the water molecules deplete onto grains at the depletion timescale. Through the Monte Carlo cloud simulation we demonstrate that the time-average abundance of H2O, the weighted average of the amount of time gas spends in preshock, shock, and postshock stages, is a sensitive function of the frequency of shocks. Thus we predict that the abundance of H2O, and to a lesser extent O2, can be used to trace the history of shock activity in molecular gas. We use previous large-scale surveys of molecular outflows to constrain the frequency of 10 km/s shocks in regions with varying star formation properties and discuss the observations required to test these results. We discuss the postshock lifetimes for other possible outflow tracers (e.g., SiO and CH3OH) and show that the differences between the lifetimes for various tracers can produce potentially observable chemical variations between younger and older outflows. For gas-grain models we find that the abundance of water-ice on grain surfaces can be quite large and is comparable to that observed in molecular clouds. This offers a possible alternative method to create water mantles without resorting to grain surface chemistry: gas heating and chemical modification due to a C-type shock and subsequent depletion of the gas-phase species onto grain mantles.

DFT STUDY OF THE HYDROLYSIS OF SOME S-TRIAZINES

EPA Science Inventory

The acid-catalyzed hydrolysis of atrazine and related 2-chloro-s-triazines to the corresponding 2-hydroxy-s-triazines was investigated using the B3LYP hybrid density functional theory method. Gas-phase calculations were performed at the B3LYP/6-311++G(d,p)//B3LYP/6-31G* level of ...

Relaxation of Fermionic Excitations in a Strongly Attractive Fermi Gas in an Optical Lattice

DTIC Science & Technology

2011-09-27

decreases both with temperature and deviation of the fermion density from half filling. We show that quasiparticle and phase degrees of freedom are...the interaction strength to the bandwidth of the system. Thus, at strong coupling, the fermionic quasiparticles and the motion of the bosonic molecules

Temperature Evolution of a 1 MA Triple-Nozzle Gas-Puff Z-Pinch

NASA Astrophysics Data System (ADS)

de Grouchy, Philip; Banasek, Jacob; Engelbrecht, Joey; Qi, Niansheng; Atoyan, Levon; Byvank, Tom; Cahill, Adam; Moore, Hannah; Potter, William; Ransohoff, Lauren; Hammer, David; Kusse, Bruce; Laboratory of Plasma Studies Team

2015-11-01

Mitigation of the Rayleigh-Taylor instability (RTI) plays a critical role in optimizing x-ray output at high-energy ~ 13 keV using the triple-nozzle Krypton gas-puff at Sandia National Laboratory. RTI mitigation by gas-puff density profiling using a triple-nozzle gas-puff valve has recently been recently demonstrated on the COBRA 1MA z-pinch at Cornell University. In support of this work we investigate the role of shell cooling in the growth of RTI during gas-puff implosions. Temperature measurements within the imploding plasma shell are recorded using a 527 nm, 10 GW Thomson scattering diagnostic for Neon, Argon and Krypton puffs. The mass-density profile is held constant at 22 microgram per centimeter for all three puffs and the temperature evolution of the imploding material is recorded. In the case of Argon puffs we find that the shell ion and electron effective temperatures remain in equilibrium at around 1keV for the majority of the implosion phase. In contrast scattered spectra from Krypton are dominated by of order 10 keV effective ion temperatures. Supported by the NNSA Stewardship Sciences Academic Programs.

Demonstration of Confined Electron Gas and Steep-Slope Behavior in Delta-Doped GaAs-AlGaAs Core-Shell Nanowire Transistors.

PubMed

Morkötter, S; Jeon, N; Rudolph, D; Loitsch, B; Spirkoska, D; Hoffmann, E; Döblinger, M; Matich, S; Finley, J J; Lauhon, L J; Abstreiter, G; Koblmüller, G

2015-05-13

Strong surface and impurity scattering in III-V semiconductor-based nanowires (NW) degrade the performance of electronic devices, requiring refined concepts for controlling charge carrier conductivity. Here, we demonstrate remote Si delta (δ)-doping of radial GaAs-AlGaAs core-shell NWs that unambiguously exhibit a strongly confined electron gas with enhanced low-temperature field-effect mobilities up to 5 × 10(3) cm(2) V(-1) s(-1). The spatial separation between the high-mobility free electron gas at the NW core-shell interface and the Si dopants in the shell is directly verified by atom probe tomographic (APT) analysis, band-profile calculations, and transport characterization in advanced field-effect transistor (FET) geometries, demonstrating powerful control over the free electron gas density and conductivity. Multigated NW-FETs allow us to spatially resolve channel width- and crystal phase-dependent variations in electron gas density and mobility along single NW-FETs. Notably, dc output and transfer characteristics of these n-type depletion mode NW-FETs reveal excellent drain current saturation and record low subthreshold slopes of 70 mV/dec at on/off ratios >10(4)-10(5) at room temperature.

Investigation of metal-dithiolate fold angle effects: implications for molybdenum and tungsten enzymes.

PubMed

Joshi, Hemant K; Cooney, J Jon A; Inscore, Frank E; Gruhn, Nadine E; Lichtenberger, Dennis L; Enemark, John H

2003-04-01

Gas-phase photoelectron spectroscopy and density functional theory have been used to investigate the interactions between the sulfur pi-orbitals of arene dithiolates and high-valent transition metals as minimum molecular models of the active site features of pyranopterin MoW enzymes. The compounds (Tp*)MoO(bdt) (compound 1), Cp(2)Mo(bdt) (compound 2), and Cp(2)Ti(bdt) (compound 3) [where Tp* is hydrotris(3,5-dimethyl-1-pyrazolyl)borate, bdt is 1,2-benzenedithiolate, and Cp is eta(5)- cyclopentadienyl] provide access to three different electronic configurations of the metal, formally d(1), d(2), and d(0), respectively. The gas-phase photoelectron spectra show that ionizations from occupied metal and sulfur based valence orbitals are more clearly observed in compounds 2 and 3 than in compound 1. The observed ionization energies and characters compare very well with those calculated by density functional theory. A "dithiolate-folding-effect" involving an interaction of the metal in-plane and sulfur-pi orbitals is proposed to be a factor in the electron transfer reactions that regenerate the active sites of molybdenum and tungsten enzymes.

Vibronic Coupling Analysis of the Ligand-Centered Phosphorescence of Gas-Phase Gd(III) and Lu(III) 9-Oxophenalen-1-one Complexes.

PubMed

Chmela, Jiří; Greisch, Jean-François; Harding, Michael E; Klopper, Wim; Kappes, Manfred M; Schooss, Detlef

2018-03-08

The gas-phase laser-induced photoluminescence of cationic mononuclear gadolinium and lutetium complexes involving two 9-oxophenalen-1-one ligands is reported. Performing measurements at a temperature of 83 K enables us to resolve vibronic transitions. Via comparison to Franck-Condon computations, the main vibrational contributions to the ligand-centered phosphorescence are determined to involve rocking, wagging, and stretching of the 9-oxophenalen-1-one-lanthanoid coordination in the low-energy range, intraligand bending, and stretching in the medium- to high-energy range, rocking of the carbonyl and methine groups, and C-H stretching beyond. Whereas Franck-Condon calculations based on density-functional harmonic frequency computations reproduce the main features of the vibrationally resolved emission spectra, the absolute transition energies as determined by density functional theory are off by several thousand wavenumbers. This discrepancy is found to remain at higher computational levels. The relative energy of the Gd(III) and Lu(III) emission bands is only reproduced at the coupled-cluster singles and doubles level and beyond.

A Single-Phase Analytic Equation of State for Solid Polyurea and Polyurea Aerogels

NASA Astrophysics Data System (ADS)

Whitworth, Nicholas; Lambourn, Brian

2017-06-01

Commercially available polymers are commonly used as impactors in high explosive gas-gun experiments. This paper presents a relatively simple, single-phase, analytic equation of state (EoS) for solid polyurea and polyurea aerogels suitable for use in hydrocode simulations. An exponential shock velocity-particle velocity relation is initially fit to available Hugoniot data on the solid material, which has a density of 1.13 g/cm3. This relation is then converted to a finite strain relation along the principal isentrope, which is used as the reference curve for a Mie-Gruneisen form of EoS with an assumed form for the variation of Gruneisen Γ with specific volume. Using the solid EoS in conjunction with the Snowplough model for porosity, experimental data on the shock response of solid polyurea and polyurea aerogels with initial densities of 0.20 and 0.35 g/cm3 can be reproduced to a reasonable degree of accuracy. A companion paper at this conference describes the application of this and other EoS in modelling shock-release-reshock gas-gun experiments on the insensitive high explosive PBX 9502.

Density and spin modes in imbalanced normal Fermi gases from collisionless to hydrodynamic regime

NASA Astrophysics Data System (ADS)

Narushima, Masato; Watabe, Shohei; Nikuni, Tetsuro

2018-03-01

We study the mass- and population-imbalance effect on density (in-phase) and spin (out-of-phase) collective modes in a two-component normal Fermi gas. By calculating the eigenmodes of the linearized Boltzmann equation as well as the density/spin dynamic structure factor, we show that mass- and population-imbalance effects offer a variety of collective mode crossover behaviors from collisionless to hydrodynamic regimes. The mass-imbalance effect shifts the crossover regime to the higher-temperature, and a significant peak of the spin dynamic structure factor emerges only in the collisionless regime. This is in contrast to the case of mass- and population-balanced normal Fermi gases, where the spin dynamic response is always absent. Although the population-imbalance effect does not shift the crossover regime, the spin dynamic structure factor survives both in the collisionless and hydrodynamic regimes.

Can we approach the gas-liquid critical point using slab simulations of two coexisting phases?

PubMed

Goujon, Florent; Ghoufi, Aziz; Malfreyt, Patrice; Tildesley, Dominic J

2016-09-28

In this paper, we demonstrate that it is possible to approach the gas-liquid critical point of the Lennard-Jones fluid by performing simulations in a slab geometry using a cut-off potential. In the slab simulation geometry, it is essential to apply an accurate tail correction to the potential energy, applied during the course of the simulation, to study the properties of states close to the critical point. Using the Janeček slab-based method developed for two-phase Monte Carlo simulations [J. Janec̆ek, J. Chem. Phys. 131, 6264 (2006)], the coexisting densities and surface tension in the critical region are reported as a function of the cutoff distance in the intermolecular potential. The results obtained using slab simulations are compared with those obtained using grand canonical Monte Carlo simulations of isotropic systems and the finite-size scaling techniques. There is a good agreement between these two approaches. The two-phase simulations can be used in approaching the critical point for temperatures up to 0.97 T C ∗ (T ∗ = 1.26). The critical-point exponents describing the dependence of the density, surface tension, and interfacial thickness on the temperature are calculated near the critical point.

The abundance of interstellar oxygen toward Orion: Evidence for recent infall?

NASA Technical Reports Server (NTRS)

Meyer, David M.; Jura, M.; Hawkins, Isabel; Cardelli, Jason A.

1994-01-01

We present high S/N (greater than 800) Goddard High-Resolution Spectrograph (GHRS) observations of the weak interstellar O I lambda 1356 absorption in the low-density sight lines toward iota Ori and kappa Ori. By comparing these data with observations toward more reddened stars, we find no evidence of density-dependent depletion from the gas phase for oxygen. The derived total oxygen abundance (gas plus grains) towards iota Ori and kappa Ori is consistent with stellar and nebular determinations in Orion at a level that is one-half the solar value. We speculate that the O/H abundance ratio is lower in Orion compared to the Sun because the local Milky Way has suffered a recent infall of metal-poor material, perhaps from the Magellanic Stream.

Efficient Covalent Bond Formation in Gas-Phase Peptide-Peptide Ion Complexes with the Photoleucine Stapler

NASA Astrophysics Data System (ADS)

Shaffer, Christopher J.; Andrikopoulos, Prokopis C.; Řezáč, Jan; Rulíšek, Lubomír; Tureček, František

2016-04-01

Noncovalent complexes of hydrophobic peptides GLLLG and GLLLK with photoleucine (L*) tagged peptides G(L* n L m )K (n = 1,3, m = 2,0) were generated as singly charged ions in the gas phase and probed by photodissociation at 355 nm. Carbene intermediates produced by photodissociative loss of N2 from the L* diazirine rings underwent insertion into X-H bonds of the target peptide moiety, forming covalent adducts with yields reaching 30%. Gas-phase sequencing of the covalent adducts revealed preferred bond formation at the C-terminal residue of the target peptide. Site-selective carbene insertion was achieved by placing the L* residue in different positions along the photopeptide chain, and the residues in the target peptide undergoing carbene insertion were identified by gas-phase ion sequencing that was aided by specific 13C labeling. Density functional theory calculations indicated that noncovalent binding to GL*L*L*K resulted in substantial changes of the (GLLLK + H)+ ground state conformation. The peptide moieties in [GL*L*LK + GLLLK + H]+ ion complexes were held together by hydrogen bonds, whereas dispersion interactions of the nonpolar groups were only secondary in ground-state 0 K structures. Born-Oppenheimer molecular dynamics for 100 ps trajectories of several different conformers at the 310 K laboratory temperature showed that noncovalent complexes developed multiple, residue-specific contacts between the diazirine carbons and GLLLK residues. The calculations pointed to the substantial fluidity of the nonpolar side chains in the complexes. Diazirine photochemistry in combination with Born-Oppenheimer molecular dynamics is a promising tool for investigations of peptide-peptide ion interactions in the gas phase.

Spectral analysis and quantum chemical studies of chair and twist-boat conformers of cycloheximide in gas and solution phases

NASA Astrophysics Data System (ADS)

Tokatli, A.; Ucun, F.; Sütçü, K.; Osmanoğlu, Y. E.; Osmanoğlu, Ş.

2018-02-01

In this study the conformational behavior of cycloheximide in the gas and solution (CHCl3) phases has theoretically been investigated by spectroscopic and quantum chemical properties using density functional theory (wB97X-D) method with 6-31++G(d,p) basis set, for the first time. The calculated IR results reveal that in the ground state the molecule exits as a mixture of the chair and twist-boat conformers in the gas phase, while the calculated NMR results reveal that it only exits as the chair conformer in the solution phase. In order to obtain the contributions coming from intramolecular interactions to the stability of the conformers in the gas and solution phases, the quantum theory of atoms in molecules (QTAIM), noncovalent interactions (NCI) method, and natural bond orbital analysis (NBO) have been employed. The QTAIM and NCI methods indicated that by intramolecular interactions with bond critical point (BCP) the twist-boat conformer is more stabilized than the chair conformer, while by steric interactions it is more destabilized. Considering that these interactions balance each other, the stabilities of the conformers are understood to be dictated by the van der Waals interactions. The NBO analyses show that the hyperconjugative and steric effects play an important role in the stabilization in the gas and solution phases. Furthermore, to get a better understanding of the chemical behavior of this important antibiotic drug we have evaluated and, commented the global and local reactivity descriptors of the both conformers. Finally, the EPR analysis of γ-irradiated cycloheximide has been done. The comparison of the experimental and calculated data have showed the inducement of a radical structure of (CH2)2ĊCH2 in the molecule. The experimental EPR spectrum has also confirmed that the molecule simultaneously exists in the chair and twist-boat conformers in the solid phase.

Revealing hidden antiferromagnetic correlations in doped Hubbard chains via string correlators

NASA Astrophysics Data System (ADS)

Hilker, Timon A.; Salomon, Guillaume; Grusdt, Fabian; Omran, Ahmed; Boll, Martin; Demler, Eugene; Bloch, Immanuel; Gross, Christian

2017-08-01

Topological phases, like the Haldane phase in spin-1 chains, defy characterization through local order parameters. Instead, nonlocal string order parameters can be employed to reveal their hidden order. Similar diluted magnetic correlations appear in doped one-dimensional lattice systems owing to the phenomenon of spin-charge separation. Here we report on the direct observation of such hidden magnetic correlations via quantum gas microscopy of hole-doped ultracold Fermi-Hubbard chains. The measurement of nonlocal spin-density correlation functions reveals a hidden finite-range antiferromagnetic order, a direct consequence of spin-charge separation. Our technique, which measures nonlocal order directly, can be readily extended to higher dimensions to study the complex interplay between magnetic order and density fluctuations.

Hyperpolarized 131Xe NMR spectroscopy

PubMed Central

Stupic, Karl F.; Cleveland, Zackary I.; Pavlovskaya, Galina E.; Meersmann, Thomas

2011-01-01

Hyperpolarized (hp) 131Xe with up to 2.2% spin polarization (i.e., 5000-fold signal enhancement at 9.4 T) was obtained after separation from the rubidium vapor of the spin-exchange optical pumping (SEOP) process. The SEOP was applied for several minutes in a stopped-flow mode, and the fast, quadrupolar-driven T1 relaxation of this spin I = 3/2 noble gas isotope required a rapid subsequent rubidium removal and swift transfer into the high magnetic field region for NMR detection. Because of the xenon density dependent 131Xe quadrupolar relaxation in the gas phase, the SEOP polarization build-up exhibits an even more pronounced dependence on xenon partial pressure than that observed in 129Xe SEOP. 131Xe is the only stable noble gas isotope with a positive gyromagnetic ratio and shows therefore a different relative phase between hp signal and thermal signal compared to all other noble gases. The gas phase 131Xe NMR spectrum displays a surface and magnetic field dependent quadrupolar splitting that was found to have additional gas pressure and gas composition dependence. The splitting was reduced by the presence of water vapor that presumably influences xenon-surface interactions. The hp 131Xe spectrum shows differential line broadening, suggesting the presence of strong adsorption sites. Beyond hp 131Xe NMR spectroscopy studies, a general equation for the high temperature, thermal spin polarization, P, for spin I⩾1/2 nuclei is presented. PMID:21051249

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weston, Brian T.

This dissertation focuses on the development of a fully-implicit, high-order compressible ow solver with phase change. The work is motivated by laser-induced phase change applications, particularly by the need to develop large-scale multi-physics simulations of the selective laser melting (SLM) process in metal additive manufacturing (3D printing). Simulations of the SLM process require precise tracking of multi-material solid-liquid-gas interfaces, due to laser-induced melting/ solidi cation and evaporation/condensation of metal powder in an ambient gas. These rapid density variations and phase change processes tightly couple the governing equations, requiring a fully compressible framework to robustly capture the rapid density variations ofmore » the ambient gas and the melting/evaporation of the metal powder. For non-isothermal phase change, the velocity is gradually suppressed through the mushy region by a variable viscosity and Darcy source term model. The governing equations are discretized up to 4th-order accuracy with our reconstructed Discontinuous Galerkin spatial discretization scheme and up to 5th-order accuracy with L-stable fully implicit time discretization schemes (BDF2 and ESDIRK3-5). The resulting set of non-linear equations is solved using a robust Newton-Krylov method, with the Jacobian-free version of the GMRES solver for linear iterations. Due to the sti nes associated with the acoustic waves and thermal and viscous/material strength e ects, preconditioning the GMRES solver is essential. A robust and scalable approximate block factorization preconditioner was developed, which utilizes the velocity-pressure (vP) and velocity-temperature (vT) Schur complement systems. This multigrid block reduction preconditioning technique converges for high CFL/Fourier numbers and exhibits excellent parallel and algorithmic scalability on classic benchmark problems in uid dynamics (lid-driven cavity ow and natural convection heat transfer) as well as for laser-induced phase change problems in 2D and 3D.« less

Spin temperature and density of cold and warm H I in the Galactic disk: Hidden H I

NASA Astrophysics Data System (ADS)

Sofue, Yoshiaki

2018-05-01

We present a method to determine the spin temperature TS and volume density n of H I gas simultaneously along the tangent-point circle of Galactic rotation in the Milky Way by using the χ2 method. The best-fit TS is shown to range either in TS ˜ 100-120 K or in 1000-3000 K, indicating that the gas is in the cold H I phase with high density and large optical depth, or in warm H I with low density and small optical depth. Averaged values at 3 ≤ R ≤ 8 kpc are obtained to be TS = 106.7 ± 16.0 K and n = 1.53 ± 0.86 H cm-3 for cold H I, and 1720 ± 1060 K and 0.38 ± 0.10 H cm-3 for warm H I, where R = 8 |sinl| kpc is the galacto-centric distance along the tangent-point circle. The cold H I appears in spiral arms and rings, whereas warm H I appears in the inter-arm regions. The cold H I is denser by a factor of ˜4 than warm H I. The present analysis has revealed the hidden H I mass in the cold and optically thick phase in the Galactic disk. The total H I mass inside the solar circle is shown to be greater by a factor of 2-2.5 than the current estimation by the optically thin assumption.

Spin temperature and density of cold and warm H I in the Galactic disk: Hidden H I

NASA Astrophysics Data System (ADS)

Sofue, Yoshiaki

2018-06-01

We present a method to determine the spin temperature TS and volume density n of H I gas simultaneously along the tangent-point circle of Galactic rotation in the Milky Way by using the χ2 method. The best-fit TS is shown to range either in TS ˜ 100-120 K or in 1000-3000 K, indicating that the gas is in the cold H I phase with high density and large optical depth, or in warm H I with low density and small optical depth. Averaged values at 3 ≤ R ≤ 8 kpc are obtained to be TS = 106.7 ± 16.0 K and n = 1.53 ± 0.86 H cm-3 for cold H I, and 1720 ± 1060 K and 0.38 ± 0.10 H cm-3 for warm H I, where R = 8 |sinl| kpc is the galacto-centric distance along the tangent-point circle. The cold H I appears in spiral arms and rings, whereas warm H I appears in the inter-arm regions. The cold H I is denser by a factor of ˜4 than warm H I. The present analysis has revealed the hidden H I mass in the cold and optically thick phase in the Galactic disk. The total H I mass inside the solar circle is shown to be greater by a factor of 2-2.5 than the current estimation by the optically thin assumption.

The effect of the isotope on the H-mode density limit

NASA Astrophysics Data System (ADS)

Huber, A.; Wiesen, S.; Bernert, M.; Brezinsek, S.; Chankin, A. V.; Sergienko, G.; Huber, V.; Abreu, P.; Boboc, A.; Brix, M.; Carralero, D.; Delabie, E.; Eich, T.; Esser, H. G.; Guillemaut, C.; Jachmich, S.; Joffrin, E.; Kallenbach, A.; Kruezi, U.; Lang, P.; Linsmeier, Ch.; Lowry, C. G.; Maggi, C. F.; Matthews, G. F.; Meigs, A. G.; Mertens, Ph.; Reimold, F.; Schweinzer, J.; Sips, G.; Stamp, M.; Viezzer, E.; Wischmeier, M.; Zohm, H.; contributors, JET; ASDEX Upgrade Team

2017-08-01

In order to understand the mechanisms for the H-mode density limit in machines with fully metallic walls, systematic investigations of H-mode density limit plasmas in experiments with deuterium and hydrogen external gas fuelling have been performed on JET-ILW. The observed H-mode density limit on JET in D- as well as in H-plasmas demonstrates similar operation phases: the stable H-mode phase, degrading H-mode, breakdown of the H-mode with energy confinement deterioration accompanied by a dithering cycling phase, followed by the L-mode phase. The density limit is not related to an inward collapse of the hot core plasma due to an overcooling of the plasma periphery by radiation. Indeed, independently of the isotopic effect, the total radiated power stay almost constant during the H-mode phase until the H-L back transition. It was observed in D- and H-plasmas that neither detachment, nor the X-point MARFE itself do trigger the H-L transition and that they thus do not present a limit on the plasma density. It is the plasma confinement, most likely determined by edge parameters, which is ultimately responsible for the H-mode DL. By comparing similar discharges but fuelled with either deuterium or hydrogen, we have found that the H-mode density limit exhibits a dependence on the isotope mass: the density limit is up to 35% lower in hydrogen compared to similar deuterium plasma conditions (the obtained density limit is in agreement with the Greenwald limit for D-plasma). In addition, the density limit is nearly independent of the applied power both in deuterium or hydrogen fuelling conditions. The measured Greenwald fractions are consistent with the predictions from a theoretical model based on an MHD instability theory in the near-SOL. The JET operational domains are significantly broadened when increasing the plasma effective mass (e.g. tritium or deuterium-tritium operation), i.e. the L to H power threshold is reduced whereas the density limit for the L-mode back transition is increased.

Single metal catalysis: DFT and CAS modelling of species involved in the Fe cation assisted transformation of acetylene to benzene

NASA Astrophysics Data System (ADS)

Altun, Zikri; Bleda, Erdi; Trindle, Carl

2017-09-01

Gas phase conversion of acetylene to benzene, assisted by a single metal cation such as Fe(+), Ru(+) and Rh(+), offers an attractive prospect for application of computational modelling techniques to catalytic processes. Gas phase processes are not complicated by environmental effects and the participation of a single metal atom is a significant simplification. Still the process is complex, owing to the possibility of several low-energy spin states and the abundance of alternative structures. By density functional theory modelling using recently developed models with range and dispersion corrections, we locate and characterise a number of extreme points on the FeC6H6(+) surface, some of which have not been described previously. These include eta-1, eta-2 and eta-3 complexes of Fe(+) with the C4H4 ring. We identify new FeC6H6(+) structures as well, which may be landmarks for the Fe(+)-catalysed production of benzene from acetylene. The Fe(+) benzene complex is the most stable species on the FeC6H6 cation surface. With the abundant energy of complexation available in the isolated gas phase species, detachment of the Fe(+) and production of benzene can be efficient. We address the issue raised by other investigators whether multi-configurational self-consistent field methods are essential to the proper description of these systems. We find that the relative energy of intrinsically multi-determinant doublets is strongly affected, but judge that the density functional theory (DFT) description provides more accurate estimates of energetics and a more plausible reaction path.

The Metallicity of Void Dwarf Galaxies

NASA Astrophysics Data System (ADS)

Kreckel, K.; Croxall, K.; Groves, B.; van de Weygaert, R.; Pogge, R. W.

2015-01-01

The current ΛCDM cosmological model predicts that galaxy evolution proceeds more slowly in lower density environments, suggesting that voids are a prime location to search for relatively pristine galaxies that are representative of the building blocks of early massive galaxies. To test the assumption that void galaxies are more pristine, we compare the evolutionary properties of a sample of dwarf galaxies selected specifically to lie in voids with a sample of similar isolated dwarf galaxies in average density environments. We measure gas-phase oxygen abundances and gas fractions for eight dwarf galaxies (Mr > -16.2), carefully selected to reside within the lowest density environments of seven voids, and apply the same calibrations to existing samples of isolated dwarf galaxies. We find no significant difference between these void dwarf galaxies and the isolated dwarf galaxies, suggesting that dwarf galaxy chemical evolution proceeds independent of the large-scale environment. While this sample is too small to draw strong conclusions, it suggests that external gas accretion is playing a limited role in the chemical evolution of these systems, and that this evolution is instead dominated mainly by the internal secular processes that are linking the simultaneous growth and enrichment of these galaxies.

Hydrogen Crystallization in Low-Density Aerogels

DOE PAGES

Kucheyev, S. O.; Van Cleve, E.; Johnston, L. T.; ...

2015-03-17

Crystallization of liquids confined in disordered low-density nanoporous scaffolds is poorly understood. Here in this work, we use relaxation calorimetry to study the liquid–solid phase transition of H 2 in a series of silica and carbon (nanotube- and graphene-based) aerogels with porosities ≳94%. Results show that freezing temperatures of H 2 inside all the aerogels studied are depressed but do not follow predictions of the Gibbs–Thomson theory based on average pore diameters measured by conventional gas sorption techniques. Instead, we find that, for each material family investigated, the depression of average freezing temperatures scales linearly with the ratio of themore » internal surface area (measured by gas sorption) and the total pore volume derived from the density of aerogel monoliths. The slope of such linear dependences is, however, different for silica and carbon aerogels, which we attribute to microporosity of carbons and the presence of macropores in silica aerogels. In conclusion, our results have important implications for the analysis of pore size distributions of low-density nanoporous materials and for controlling crystallization of fuel layers in targets for thermonuclear fusion energy applications.« less

Hydrogen crystallization in low-density aerogels.

PubMed

Kucheyev, S O; Van Cleve, E; Johnston, L T; Gammon, S A; Worsley, M A

2015-04-07

Crystallization of liquids confined in disordered low-density nanoporous scaffolds is poorly understood. Here, we use relaxation calorimetry to study the liquid-solid phase transition of H2 in a series of silica and carbon (nanotube- and graphene-based) aerogels with porosities ≳94%. Results show that freezing temperatures of H2 inside all the aerogels studied are depressed but do not follow predictions of the Gibbs-Thomson theory based on average pore diameters measured by conventional gas sorption techniques. Instead, we find that, for each material family investigated, the depression of average freezing temperatures scales linearly with the ratio of the internal surface area (measured by gas sorption) and the total pore volume derived from the density of aerogel monoliths. The slope of such linear dependences is, however, different for silica and carbon aerogels, which we attribute to microporosity of carbons and the presence of macropores in silica aerogels. Our results have important implications for the analysis of pore size distributions of low-density nanoporous materials and for controlling crystallization of fuel layers in targets for thermonuclear fusion energy applications.

Using a short-pulse diffraction-limited laser beam to probe filamentation of a random phase plate smoothed beam.

PubMed

Kline, J L; Montgomery, D S; Flippo, K A; Johnson, R P; Rose, H A; Shimada, T; Williams, E A

2008-10-01

A short pulse (few picoseconds) laser probe provides high temporal resolution measurements to elucidate details of fast dynamic phenomena not observable with typical longer laser pulse probes and gated diagnostics. Such a short pulse laser probe (SPLP) has been used to measure filamentation of a random phase plate (RPP) smoothed laser beam in a gas-jet plasma. The plasma index of refraction due to driven density and temperature fluctuations by the RPP beam perturbs the phase front of a SPLP propagating at a 90 degree angle with respect to the RPP interaction beam. The density and temperature fluctuations are quasistatic on the time scale of the SPLP (approximately 2 ps). The transmitted near-field intensity distribution from the SPLP provides a measure of the phase front perturbation. At low plasma densities, the transmitted intensity pattern is asymmetric with striations across the entire probe beam in the direction of the RPP smoothed beam. As the plasma density increases, the striations break up into smaller sizes along the direction of the RPP beam propagation. The breakup of the intensity pattern is consistent with self-focusing of the RPP smoothed interaction beam. Simulations of the experiment using the wave propagation code, PF3D, are in qualitative agreement demonstrating that the asymmetric striations can be attributed to the RPP driven density fluctuations. Quantification of the beam breakup measured by the transmitted SPLP could lead to a new method for measuring self-focusing of lasers in underdense plasmas.

Spatially Resolved Dust, Gas, and Star Formation in the Dwarf Magellanic Irregular NGC 4449

NASA Astrophysics Data System (ADS)

Calzetti, D.; Wilson, G. W.; Draine, B. T.; Roussel, H.; Johnson, K. E.; Heyer, M. H.; Wall, W. F.; Grasha, K.; Battisti, A.; Andrews, J. E.; Kirkpatrick, A.; Rosa González, D.; Vega, O.; Puschnig, J.; Yun, M.; Östlin, G.; Evans, A. S.; Tang, Y.; Lowenthal, J.; Sánchez-Arguelles, D.

2018-01-01

We investigate the relation between gas and star formation in subgalactic regions, ∼360 pc to ∼1.5 kpc in size, within the nearby starburst dwarf NGC 4449, in order to separate the underlying relation from the effects of sampling at varying spatial scales. Dust and gas mass surface densities are derived by combining new observations at 1.1 mm, obtained with the AzTEC instrument on the Large Millimeter Telescope, with archival infrared images in the range 8–500 μm from the Spitzer Space Telescope and the Herschel Space Observatory. We extend the dynamic range of our millimeter (and dust) maps at the faint end, using a correlation between the far-infrared/millimeter colors F(70)/F(1100) (and F(160)/F(1100)) and the mid-infrared color F(8)/F(24) that we establish for the first time for this and other galaxies. Supplementing our data with maps of the extinction-corrected star formation rate (SFR) surface density, we measure both the SFR–molecular gas and the SFR–total gas relations in NGC 4449. We find that the SFR–molecular gas relation is described by a power law with an exponent that decreases from ∼1.5 to ∼1.2 for increasing region size, while the exponent of the SFR–total gas relation remains constant with a value of ∼1.5 independent of region size. We attribute the molecular law behavior to the increasingly better sampling of the molecular cloud mass function at larger region sizes; conversely, the total gas law behavior likely results from the balance between the atomic and molecular gas phases achieved in regions of active star formation. Our results indicate a nonlinear relation between SFR and gas surface density in NGC 4449, similar to what is observed for galaxy samples. Based on observations obtained with the Large Millimeter Telescope Alfonso Serrano—a binational collaboration between INAOE (Mexico) and the University of Massachusetts–Amherst (USA).

Gas-liquid phase coexistence and crossover behavior of binary ionic fluids with screened Coulomb interactions.

PubMed

Patsahan, O

2014-06-01

We study the effects of an interaction range on the gas-liquid phase diagram and the crossover behavior of a simple model of ionic fluids: an equimolar binary mixture of equisized hard spheres interacting through screened Coulomb potentials which are repulsive between particles of the same species and attractive between particles of different species. Using the collective variables theory, we find explicit expressions for the relevant coefficients of the effective φ{4} Ginzburg-Landau Hamiltonian in a one-loop approximation. Within the framework of this approximation, we calculate the critical parameters and gas-liquid phase diagrams for varying inverse screening length z. Both the critical temperature scaled by the Yukawa potential contact value and the critical density rapidly decrease with an increase of the interaction range (a decrease of z) and then for z<0.05 they slowly approach the values found for a restricted primitive model (RPM). We find that gas-liquid coexistence region reduces with an increase of z and completely vanishes at z≃2.78. Our results clearly show that an increase in the interaction range leads to a decrease of the crossover temperature. For z≃0.01, the crossover temperature is the same as for the RPM.

Single-particle excitations in periodically modulated two-dimensional electron gas

NASA Astrophysics Data System (ADS)

Kushwaha, Manvir S.

2008-06-01

A theoretical investigation is made of the plasmon excitations in a two-dimensional electron gas subjected to a one-dimensional periodic potential. We embark on the single-particle excitations within a two-subband model in the framework of Bohm-Pines’ random-phase approximation. For such an anisotropic system with spatially modulated charge density, we observe the existence of interesting esthetic necktie gaps that are found to center at the zone boundaries within the intersubband single-particle excitations. We discuss the dependence of the size of necktie gaps on the modulation potential.

Dynamics of two-phase interfaces and surface tensions: A density-functional theory perspective

NASA Astrophysics Data System (ADS)

Yatsyshin, Petr; Sibley, David N.; Duran-Olivencia, Miguel A.; Kalliadasis, Serafim

2016-11-01

Classical density functional theory (DFT) is a statistical mechanical framework for the description of fluids at the nanoscale, where the inhomogeneity of the fluid structure needs to be carefully accounted for. By expressing the grand free-energy of the fluid as a functional of the one-body density, DFT offers a theoretically consistent and computationally accessible way to obtain two-phase interfaces and respective interfacial tensions in a ternary solid-liquid-gas system. The dynamic version of DFT (DDFT) can be rigorously derived from the Smoluchowsky picture of the dynamics of colloidal particles in a solvent. It is generally agreed that DDFT can capture the diffusion-driven evolution of many soft-matter systems. In this context, we use DDFT to investigate the dynamic behaviour of two-phase interfaces in both equilibrium and dynamic wetting and discuss the possibility of defining a time-dependent surface tension, which still remains in debate. We acknowledge financial support from the European Research Council via Advanced Grant No. 247031 and from the Engineering and Physical Sciences Research Council of the UK via Grants No. EP/L027186 and EP/L020564.

Infrared spectroscopic study of super-critical water across the Widom line

NASA Astrophysics Data System (ADS)

Samanta, Tuhin; Dutta, Rajesh; Biswas, Rajib; Bagchi, Biman

2018-06-01

When density is varied at a constant temperature just above the gas-liquid critical temperature, the system is found to exhibit large scale density fluctuations which are often rationalized in terms of crossing of a Widom line. We use the discrete variable representation (DVR) scheme to construct the spectroscopic maps for transition frequencies and transition dipoles, and obtain the infrared spectrum of the Osbnd H stretch in the said temperature-density region of the phase diagram. The infrared lineshape shows a crossover from Lorentzian to Gaussian as we approach the Widom line. The width of the lineshape displays a pronounced maximum.

Transient Numerical Modeling of Catalytic Channels

NASA Technical Reports Server (NTRS)

Struk, Peter M.; Dietrich, Daniel L.; Miller, Fletcher J.; T'ien, James S.

2007-01-01

This paper presents a transient model of catalytic combustion suitable for isolated channels and monolith reactors. The model is a lumped two-phase (gas and solid) model where the gas phase is quasi-steady relative to the transient solid. Axial diffusion is neglected in the gas phase; lateral diffusion, however, is accounted for using transfer coefficients. The solid phase includes axial heat conduction and external heat loss due to convection and radiation. The combustion process utilizes detailed gas and surface reaction models. The gas-phase model becomes a system of stiff ordinary differential equations while the solid phase reduces, after discretization, into a system of stiff ordinary differential-algebraic equations. The time evolution of the system came from alternating integrations of the quasi-steady gas and transient solid. This work outlines the numerical model and presents some sensitivity studies on important parameters including internal transfer coefficients, catalytic surface site density, and external heat-loss (if applicable). The model is compared to two experiments using CO fuel: (1) steady-state conversion through an isothermal platinum (Pt) tube and (2) transient propagation of a catalytic reaction inside a small Pt tube. The model requires internal mass-transfer resistance to match the experiments at lower residence times. Under mass-transport limited conditions, the model reasonably predicted exit conversion using global mass-transfer coefficients. Near light-off, the model results did not match the experiment precisely even after adjustment of mass-transfer coefficients. Agreement improved for the first case after adjusting the surface kinetics such that the net rate of CO adsorption increased compared to O2. The CO / O2 surface mechanism came from a sub-set of reactions in a popular CH4 / O2 mechanism. For the second case, predictions improved for lean conditions with increased external heat loss or adjustment of the kinetics as in the first case. Finally, the results show that different initial surface-species distribution leads to different steady-states under certain conditions. These results demonstrate the utility of a lumped two-phase model of a transient catalytic combustor with detailed chemistry.

Velocimetry using scintillation of a laser beam for a laser-based gas-flux monitor

NASA Astrophysics Data System (ADS)

Kagawa, Naoki; Wada, Osami; Koga, Ryuji

1999-05-01

This paper describes a velocimetry system using scintillation of a laser-beam with spatial filters based on sensor arrays for a laser- based gas flux monitor. In the eddy correlation method, gas flux is obtained by mutual relation between the gas density and the flow velocity. The velocimetry system is developed to support the flow velocity monitor portion of the laser-based gas flux monitor with a long span for measurement. In order to sense not only the flow velocity but also the flow direction, two photo diode arrays are arranged with difference of a quarter period of the weighting function between them; the two output signals from the sensor arrays have phase difference of either (pi) /2 or -(pi) /2 depending on the sense of flow direction. In order to obtain the flow velocity and the flow direction instantly, an electronic apparatus built by the authors extracts frequency and phase from crude outputs of the pair of sensors. A feasibility of the velocimetry was confirmed indoors by measurement of the flow- velocity vector of the convection. Measured flow-velocity vector of the upward flow agreed comparatively with results of an ultrasonic anemometer.

The efficiency of photodissociation for molecules in interstellar ices

NASA Astrophysics Data System (ADS)

Kalvāns, J.

2018-05-01

Processing by interstellar photons affects the composition of the icy mantles on interstellar grains. The rate of photodissociation in solids differs from that of molecules in the gas phase. The aim of this work was to determine an average, general ratio between photodissociation coefficients for molecules in ice and gas. A 1D astrochemical model was utilized to simulate the chemical composition for a line of sight through a collapsing interstellar cloud core, whose interstellar extinction changes with time. At different extinctions, the calculated column densities of icy carbon oxides and ammonia (relative to water ice) were compared to observations. The latter were taken from literature data of background stars sampling ices in molecular clouds. The best-fit value for the solid/gas photodissociation coefficient ratio was found to be ≈0.3. In other words, gas-phase photodissociation rate coefficients have to be reduced by a factor of 0.3 before applying them to icy species. A crucial part of the model is a proper inclusion of cosmic-ray induced desorption. Observations sampling gas with total extinctions in excess of ≈22 mag were found to be uncorrelated to modelling results, possibly because of grains being covered with non-polar molecules.

Investigating fuel-cell transport limitations using hydrogen limiting current

DOE PAGES

Spingler, Franz B.; Phillips, Adam; Schuler, Tobias; ...

2017-03-09

Reducing mass-transport losses in polymer-electrolyte fuel cells (PEFCs) is essential to increase their power density and reduce overall stack cost. At the same time, cost also motivates the reduction in expensive precious-metal catalysts, which results in higher local transport losses in the catalyst layers. Here, we use a hydrogen-pump limiting-current setup to explore the gas-phase transport losses through PEFC catalyst layers and various gas-diffusion and microporous layers. It is shown that the effective diffusivity in the gas-diffusion layers is a strong function of liquid saturation. Additionally, it is shown how the catalyst layer unexpectedly contributes significantly to the overall measuredmore » transport resistance. This is especially true for low catalyst loadings. It is also shown how the various losses can be separated into different mechanisms including diffusional processes and mass-dependent and independent ones, where the data suggests that a large part of the transport resistance in catalyst layers cannot be attributed to a gas-phase diffusional process. The technique is promising for deconvoluting transport losses in PEFCs.« less

Velocity of mist droplets and suspending gas imaged separately

NASA Astrophysics Data System (ADS)

Kuethe, Dean O.; McBride, Amber; Altobelli, Stephen A.

2012-03-01

Nuclear Magnetic Resonance Images (MRIs) of the velocity of water droplets and velocity of the suspending gas, hexafluoroethane, are presented for a vertical and horizontal mist pipe flow. In the vertical flow, the upward velocity of the droplets is clearly slower than the upward velocity of the gas. The average droplet size calculated from the average falling velocity in the upward flow is larger than the average droplet size of mist drawn from the top of the pipe measured with a multi-stage aerosol impactor. Vertical flow concentrates larger particles because they have a longer transit time through the pipe. In the horizontal flow there is a gravity-driven circulation with high-velocity mist in the lower portion of the pipe and low-velocity gas in the upper portion. MRI has the advantages that it can image both phases and that it is unperturbed by optical opacity. A drawback is that the droplet phase of mist is difficult to image because of low average spin density and because the signal from water coalesced on the pipe walls is high. To our knowledge these are the first NMR images of mist.

Simulation of gas phase transport of carbon-14 at Yucca Mountain, Nevada, USA

USGS Publications Warehouse

Lu, N.; Ross, B.

1994-01-01

We have simulated gas phase transport of Carbon-14 at Yucca Mountain, Nevada. Three models were established to calculate travel time of Carbon-14 from the potential repository to the mountain surface: a geochemical model for retardation factors, a coupled gas-flow and heat transfer model for temperature and gas flow fields, and a particle tracker for travel time calculation. The simulations used three parallel, east-west cross-sections that were taken from the Sandia National Laboratories Interactive Graphics Information System (IGIS). Assuming that the repository is filled with 30- year-old waste at an initial areal power density of 57 kw/acre, we found that repository temperatures remain above 60??C for more than 10,000 years. For a tuff permeability of 10-7 cm2, Carbon-14 travel times to the surface are mostly less than 1,000 years, for particles starting at any time within the first 10,000 years. If the tuff permeability is 10-8 cm2, however, Carbon- 14 travel times to the surface range from 3,000 to 12,000 years, for particle starting within the 10,000 years.

Microstructural evolution of gas hydrates in sedimentary matrices observed with synchrotron X-ray computed tomographic microscopy

NASA Astrophysics Data System (ADS)

Chaouachi, Marwen; Falenty, Andrzej; Sell, Kathleen; Enzmann, Frieder; Kersten, Michael; Haberthür, David; Kuhs, Werner F.

2015-06-01

The formation process of gas hydrates in sedimentary matrices is of crucial importance for the physical and transport properties of the resulting aggregates. This process has never been observed in situ at submicron resolution. Here we report on synchrotron-based microtomographic studies by which the nucleation and growth processes of gas hydrate were observed at 276 K in various sedimentary matrices such as natural quartz (with and without admixtures of montmorillonite type clay) or glass beads with different surface properties, at varying water saturation. Both juvenile water and metastably gas-enriched water obtained from gas hydrate decomposition was used. Xenon gas was employed to enhance the density contrast between gas hydrate and the fluid phases involved. The nucleation sites can be easily identified and the various growth patterns are clearly established. In sediments under-saturated with juvenile water, nucleation starts at the water-gas interface resulting in an initially several micrometer thick gas hydrate film; further growth proceeds to form isometric single crystals of 10-20 µm size. The growth of gas hydrate from gas-enriched water follows a different pattern, via the nucleation in the bulk of liquid producing polyhedral single crystals. A striking feature in both cases is the systematic appearance of a fluid phase film of up to several micron thickness between gas hydrates and the surface of the quartz grains. These microstructural findings are relevant for future efforts of quantitative rock physics modeling of gas hydrates in sedimentary matrices and explain the anomalous attenuation of seismic/sonic waves.

Phase diagrams of Janus fluids with up-down constrained orientations

NASA Astrophysics Data System (ADS)

Fantoni, Riccardo; Giacometti, Achille; Maestre, Miguel Ángel G.; Santos, Andrés

2013-11-01

A class of binary mixtures of Janus fluids formed by colloidal spheres with the hydrophobic hemispheres constrained to point either up or down are studied by means of Gibbs ensemble Monte Carlo simulations and simple analytical approximations. These fluids can be experimentally realized by the application of an external static electrical field. The gas-liquid and demixing phase transitions in five specific models with different patch-patch affinities are analyzed. It is found that a gas-liquid transition is present in all the models, even if only one of the four possible patch-patch interactions is attractive. Moreover, provided the attraction between like particles is stronger than between unlike particles, the system demixes into two subsystems with different composition at sufficiently low temperatures and high densities.

The Neutral Hydrogen Cosmological Mass Density at z = 5

NASA Astrophysics Data System (ADS)

Crighton, Neil H. M.; Murphy, Michael T.; Prochaska, J. Xavier; Worseck, Gábor; Rafelski, Marc; Becker, George D.; Ellison, Sara L.; Fumagalli, Michele; Lopez, Sebastian; Meiksin, Avery; O'Meara, John M.

2017-03-01

We present the largest homogeneous survey of redshift > 4.4 damped Lyα systems (DLAs) using the spectra of 163 quasars that comprise the Giant Gemini GMOS (GGG) survey. With this survey we make the most precise high-redshift measurement of the cosmological mass density of neutral hydrogen, ΩHI. After correcting for systematic effects using a combination of mock and higher-resolution spectra, we find ΩHI= 0.98+0.20 -0.18 × 10-3 at = 4.9, assuming a 20% contribution from lower column density systems below the DLA threshold. By comparing to literature measurements at lower redshifts, we show that ΩHI can be described by the functional form ΩHI(z) ~ (1 + z)0.4. This gradual decrease from z = 5 to 0 suggests that in the galaxies which dominate the cosmic star formation rate, Hi is a transitory gas phase fuelling star formation which must be continually replenished by more highly-ionized gas from the intergalactic medium, and from recycled galactic winds.

Stellar wind measurements for Colliding Wind Binaries using X-ray observations

NASA Astrophysics Data System (ADS)

Sugawara, Yasuharu; Maeda, Yoshitomo; Tsuboi, Yohko

2017-11-01

We report the results of the stellar wind measurement for two colliding wind binaries. The X-ray spectrum is the best measurement tool for the hot postshock gas. By monitoring the changing of the the X-ray luminosity and column density along with the orbital phases, we derive the mass-loss rates of these stars.

NGC 3503 and its molecular environment

NASA Astrophysics Data System (ADS)

Duronea, N. U.; Vasquez, J.; Cappa, C. E.; Corti, M.; Arnal, E. M.

2012-01-01

Aims: We present a study of the molecular gas and interstellar dust distribution in the environs of the Hii region NGC 3503 associated with the open cluster Pis 17 with the aim of investigating the spatial distribution of the molecular gas linked to the nebula and achieving a better understanding of the interaction of the nebula and Pis 17 with their molecular environment. Methods: We based our study on 12CO(1-0) observations of a region of ~0.6° in size obtained with the 4-m NANTEN telescope, unpublished radio continuum data at 4800 and 8640 MHz obtained with the ATCA telescope, radio continuum data at 843 MHz obtained from SUMSS, and available IRAS, MSX, IRAC-GLIMPSE, and MIPSGAL images. Results: We found a molecular cloud (Component 1) having a mean velocity of -24.7 km s-1 ,compatible with the velocity of the ionized gas, which is associated with the nebula and its surroundings. Adopting a distance of 2.9 ± 0.4 kpc, the total molecular mass yields (7.6 ± 2.1) × 103M⊙ and density yields 400 ± 240 cm-3. The radio continuum data confirm the existence of an electron density gradient in NGC 3503. The IR emission shows a PDR bordering the higher density regions of the nebula. The spatial distribution of the CO emission shows that the nebula coincides with a molecular clump, and the strongest CO emission peak is located close to the higher electron density region. The more negative velocities of the molecular gas (about -27 km s-1), are coincident with NGC 3503. Candidate young stellar objects (YSOs) were detected toward the Hii region, suggesting that embedded star formation may be occurring in the neighborhood of the nebula. The clear electron density gradient, along with the spatial distribution of the molecular gas and PAHs in the region indicates that NGC 3503 is a blister-type Hii region that has probably undergone a champagne phase.

Phase diagram of heteronuclear Janus dumbbells

NASA Astrophysics Data System (ADS)

O'Toole, Patrick; Giacometti, Achille; Hudson, Toby

Using Aggregation-Volume-Bias Monte Carlo simulations along with Successive Umbrella Sampling and Histogram Re-weighting, we study the phase diagram of a system of dumbbells formed by two touching spheres having variable sizes, as well as different interaction properties. The first sphere ($h$) interacts with all other spheres belonging to different dumbbells with a hard-sphere potential. The second sphere ($s$) interacts via a square-well interaction with other $s$ spheres belonging to different dumbbells and with a hard-sphere potential with all remaining $h$ spheres. We focus on the region where the $s$ sphere is larger than the $h$ sphere, as measured by a parameter $1\\le \\alpha\\le 2 $ controlling the relative size of the two spheres. As $\\alpha \\to 2$ a simple fluid of square-well spheres is recovered, whereas $\\alpha \\to 1$ corresponds to the Janus dumbbell limit, where the $h$ and $s$ spheres have equal sizes. Many phase diagrams falling into three classes are observed, depending on the value of $\\alpha$. The $1.8 \\le \\alpha \\le 2$ is dominated by a gas-liquid phase separation very similar to that of a pure square-well fluid with varied critical temperature and density. When $1.3 \\le \\alpha \\le 1.8$ we find a progressive destabilization of the gas-liquid phase diagram by the onset of self-assembled structures, that eventually lead to a metastability of the gas-liquid transition below $\\alpha=1.2$.

BADGER v1.0: A Fortran equation of state library

NASA Astrophysics Data System (ADS)

Heltemes, T. A.; Moses, G. A.

2012-12-01

The BADGER equation of state library was developed to enable inertial confinement fusion plasma codes to more accurately model plasmas in the high-density, low-temperature regime. The code had the capability to calculate 1- and 2-T plasmas using the Thomas-Fermi model and an individual electron accounting model. Ion equation of state data can be calculated using an ideal gas model or via a quotidian equation of state with scaled binding energies. Electron equation of state data can be calculated via the ideal gas model or with an adaptation of the screened hydrogenic model with ℓ-splitting. The ionization and equation of state calculations can be done in local thermodynamic equilibrium or in a non-LTE mode using a variant of the Busquet equivalent temperature method. The code was written as a stand-alone Fortran library for ease of implementation by external codes. EOS results for aluminum are presented that show good agreement with the SESAME library and ionization calculations show good agreement with the FLYCHK code. Program summaryProgram title: BADGERLIB v1.0 Catalogue identifier: AEND_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEND_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 41 480 No. of bytes in distributed program, including test data, etc.: 2 904 451 Distribution format: tar.gz Programming language: Fortran 90. Computer: 32- or 64-bit PC, or Mac. Operating system: Windows, Linux, MacOS X. RAM: 249.496 kB plus 195.630 kB per isotope record in memory Classification: 19.1, 19.7. Nature of problem: Equation of State (EOS) calculations are necessary for the accurate simulation of high energy density plasmas. Historically, most EOS codes used in these simulations have relied on an ideal gas model. This model is inadequate for low-temperature, high-density plasma conditions; the gaseous and liquid phases; and the solid phase. The BADGER code was developed to give more realistic EOS data in these regimes. Solution method: BADGER has multiple, user-selectable models to treat the ions, average-atom ionization state and electrons. Ion models are ideal gas and quotidian equation of state (QEOS), ionization models are Thomas-Fermi and individual accounting method (IEM) formulation of the screened hydrogenic model (SHM) with l-splitting, electron ionization models are ideal gas and a Helmholtz free energy minimization method derived from the SHM. The default equation of state and ionization models are appropriate for plasmas in local thermodynamic equilibrium (LTE). The code can calculate non-LTE equation of state (EOS) and ionization data using a simplified form of the Busquet equivalent-temperature method. Restrictions: Physical data are only provided for elements Z=1 to Z=86. Multiple solid phases are not currently supported. Liquid, gas and plasma phases are combined into a generalized "fluid" phase. Unusual features: BADGER divorces the calculation of average-atom ionization from the electron equation of state model, allowing the user to select ionization and electron EOS models that are most appropriate to the simulation. The included ion ideal gas model uses ground-state nuclear spin data to differentiate between isotopes of a given element. Running time: Example provided only takes a few seconds to run.

Low-momentum dynamic structure factor of a strongly interacting Fermi gas at finite temperature: A two-fluid hydrodynamic description

NASA Astrophysics Data System (ADS)

Hu, Hui; Zou, Peng; Liu, Xia-Ji

2018-02-01

We provide a description of the dynamic structure factor of a homogeneous unitary Fermi gas at low momentum and low frequency, based on the dissipative two-fluid hydrodynamic theory. The viscous relaxation time is estimated and is used to determine the regime where the hydrodynamic theory is applicable and to understand the nature of sound waves in the density response near the superfluid phase transition. By collecting the best knowledge on the shear viscosity and thermal conductivity known so far, we calculate the various diffusion coefficients and obtain the damping width of the (first and second) sounds. We find that the damping width of the first sound is greatly enhanced across the superfluid transition and very close to the transition the second sound might be resolved in the density response for the transferred momentum up to half of Fermi momentum. Our work is motivated by the recent measurement of the local dynamic structure factor at low momentum at Swinburne University of Technology and the ongoing experiment on sound attenuation of a homogeneous unitary Fermi gas at Massachusetts Institute of Technology. We discuss how the measurement of the velocity and damping width of the sound modes in low-momentum dynamic structure factor may lead to an improved determination of the universal superfluid density, shear viscosity, and thermal conductivity of a unitary Fermi gas.

Controlling particle properties in {{YBa}}_{2}{{Cu}}_{3}{{\\rm{O}}}_{7-\\delta } nanocomposites by combining PLD with an inert gas condensation system

NASA Astrophysics Data System (ADS)

Sparing, M.; Reich, E.; Hänisch, J.; Gottschall, T.; Hühne, R.; Fähler, S.; Rellinghaus, B.; Schultz, L.; Holzapfel, B.

2017-10-01

The critical current density {J}{{c}} in {{YBa}}2{{Cu}}3{{{O}}}7-δ thin films, which limits their application in external magnetic fields, can be enhanced by the introduction of artificial pinning centers such as non-superconducting nanoparticles inducing additional defects and local strain in the superconducting matrix. To understand the correlation between superconductivity, defect structures and particles, a controlled integration of particles with adjustable properties is essential. A powerful technique for the growth of isolated nanoparticles in the range of 10 nm is dc-magnetron sputtering in an inert gas flow. The inert gas condensation (IGC) of particles allows for an independent control of both the particle diameter distribution and the areal density. We report on the integration of such gas-phase-condensed {{HfO}}2 nanoparticles into pulsed laser deposited (PLD) {{YBa}}2{{Cu}}3{{{O}}}7-δ thin film multilayers with a combined PLD-IGC system. The particles and the structure of the multilayers are analyzed by transmission electron microscopy on cross-sectional FIB lamellae. As a result of the IGC particle implementation, randomly as well as biaxially oriented {{BaHfO}}3 precipitates are formed in the {{YBa}}2{{Cu}}3{{{O}}}7-δ thin films. With as few as three interlayers of nanoparticles, the pinning force density is enhanced in the low-field region.

Detection of [SiLL] (34.8 micron) emission in Orion-KL: A measurement of the silicon abundance in dense interstellar gas

NASA Technical Reports Server (NTRS)

Haas, M. R.; Hollenbach, D. J.; Erickson, E. F.

1985-01-01

The first detection of the ground state fine structure transition of Si+ at a rest wavelength determined to be 34.815 + or - 0.004 micron are reported. These observations were obtained with the facility spectrometer on NASA's Kuiper Airborne Observatory. A 6' NW-SE strip scan across the Orion-KL region shows SiII emission from both the extended photodissociation region surrounding theta 1 Ori C and from the shocked gas NW of BN-KL. The inferred gas-phase silicon elemental abundance relative to hydrogen in the dense 10 to the 5/cc primarily neutral photodissociation region is approximately 2.6 x to the -6, a factor of 0.075 times the solar value and 3.4 times greater than the abundance in the moderate density approx. 10 to the 3/cc cloud toward zeta Oph. The silicon abundance in the shocked gas is approximately solar, indicating that any pre-existing grains have been destroyed in the shock wave or that the preshock gas carries a near solar abundance of gas phase silicon. The shock-excited SiII (34.8 micron) emission may arise from shocked wind material in the outflow around IRc2, with wind velocities approx. 100 km/s.

Experimental investigation on flow patterns of RP-3 kerosene under sub-critical and supercritical pressures

NASA Astrophysics Data System (ADS)

Wang, Ning; Zhou, Jin; Pan, Yu; Wang, Hui

2014-02-01

Active cooling with endothermic hydrocarbon fuel is proved to be one of the most promising approaches to solve the thermal problem for hypersonic aircraft such as scramjet. The flow patterns of two-phase flow inside the cooling channels have a great influence on the heat transfer characteristics. In this study, phase transition processes of RP-3 kerosene flowing inside a square quartz-glass tube were experimentally investigated. Three distinct phase transition phenomena (liquid-gas two phase flow under sub-critical pressures, critical opalescence under critical pressure, and corrugation under supercritical pressures) were identified. The conventional flow patterns of liquid-gas two phase flow, namely bubble flow, slug flow, churn flow and annular flow are observed under sub-critical pressures. Dense bubble flow and dispersed flow are recognized when pressure is increased towards the critical pressure whilst slug flow, churn flow and annular flow disappear. Under critical pressure, the opalescence phenomenon is observed. Under supercritical pressures, no conventional phase transition characteristics, such as bubbles are observed. But some kind of corrugation appears when RP-3 transfers from liquid to supercritical. The refraction index variation caused by sharp density gradient near the critical temperature is thought to be responsible for this corrugation.

High-Voltage, High-Power Gaseous Electronics Switch For Electric Grid Power Conversion

NASA Astrophysics Data System (ADS)

Sommerer, Timothy J.

2014-05-01

We are developing a high-voltage, high-power gas switch for use in low-cost power conversion terminals on the electric power grid. Direct-current (dc) power transmission has many advantages over alternating current (ac) transmission, but at present the high cost of ac-dc power interconversion limits the use of dc. The gas switch we are developing conducts current through a magnetized cold cathode plasma in hydrogen or helium to reach practical current densities > 1 A/cm2. Thermal and sputter damage of the cathode by the incident ion flux is a major technical risk, and is being addressed through use of a ``self-healing'' liquid metal cathode (eg, gallium). Plasma conditions and cathode sputtering loss are estimated by analyzing plasma spectral emission. A particle-in-cell plasma model is used to understand various aspects of switch operation, including the conduction phase (where plasma densities can exceed 1013 cm-3), the switch-open phase (where the high-voltage must be held against gas breakdown on the left side of Paschen's curve), and the switching transitions (especially the opening process, which is initiated by forming an ion-matrix sheath adjacent to a control grid). The information, data, or work presented herein was funded in part by the Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department of Energy, under Award Number DE-AR0000298.

Metal enrichment of the neutral gas of blue compact dwarf galaxies: the compelling case of Pox 36

NASA Astrophysics Data System (ADS)

Lebouteiller, V.; Kunth, D.; Thuan, T. X.; Désert, J. M.

2009-02-01

Context: Evidence has grown over the past few years that the neutral phase of blue compact dwarf (BCD) galaxies may be metal-deficient as compared to the ionized gas of their H ii regions. These results have strong implications for our understanding of the chemical evolution of galaxies, and it is essential to strengthen the method, as well as to find possible explanations. Aims: We present the analysis of the interstellar spectrum of Pox 36 with the Far Ultraviolet Spectroscopic Explorer (FUSE). Pox 36 was selected because of the relatively low foreground gas content that makes it possible to detect absorption-lines weak enough that unseen components should not be saturated. Methods: Interstellar lines of H i, N i, O i, Si ii, P ii, Ar i, and Fe ii are detected. Column densities are derived directly from the observed line profiles except for H i, whose lines are contaminated by stellar absorption, thus needing the stellar continuum to be removed. We used the TLUSTY models to remove the stellar continuum and isolate the interstellar component. The best fit indicates that the dominant stellar population is B0. The observed far-UV flux agrees with an equivalent number of ~300 B0 stars. The fit of the interstellar H i line gives a column density of 1020.3±0.4 cm-2. Chemical abundances were then computed from the column densities using the dominant ionization stage in the neutral gas. Our abundances are compared to those measured from emission-line spectra in the optical, probing the ionized gas of the H ii regions. Results: Our results suggest that the neutral gas of Pox 36 is metal-deficient by a factor ~7 as compared to the ionized gas, and they agree with a metallicity of ≈1/35 Z_⊙. Elemental depletion is not problematic because of the low dust content along the selected lines of sight. In contrast, the ionized gas shows a clear depletion pattern, with iron being strongly depleted. Conclusions: The abundance discontinuity between the neutral and ionized phases implies that most of the metals released by consecutive star-formation episodes mixes with the H i gas. The volume extent of the enrichment is so large that the metallicity of the neutral gas increases only slightly. The star-forming regions could be enriched only by a small fraction (~1%), but it would greatly enhance its metallicity. Our results are compared to those of other BCDs. We confirm the overall underabundance of metals in their neutral gas, with perhaps only the lowest metallicity BCDs showing no discontinuity.

IR spectra and properties of solid acetone, an interstellar and cometary molecule

NASA Astrophysics Data System (ADS)

Hudson, Reggie L.; Gerakines, Perry A.; Ferrante, Robert F.

2018-03-01

Mid-infrared spectra of amorphous and crystalline acetone are presented along with measurements of the refractive index and density for both forms of the compound. Infrared band strengths are reported for the first time for amorphous and crystalline acetone, along with IR optical constants. Vapor pressures and a sublimation enthalpy for crystalline acetone also are reported. Positions of 13C-labeled acetone are measured. Band strengths are compared to gas-phase values and to the results of a density-functional calculation. A 73% error in previous work is identified and corrected.

Effects of gas residence time of CH4/H2 on sp2 fraction of amorphous carbon films and dissociated methyl density during radical-injection plasma-enhanced chemical vapor deposition

NASA Astrophysics Data System (ADS)

Sugiura, Hirotsugu; Jia, Lingyun; Kondo, Hiroki; Ishikawa, Kenji; Tsutsumi, Takayoshi; Hayashi, Toshio; Takeda, Keigo; Sekine, Makoto; Hori, Masaru

2018-06-01

Quadruple mass spectrometric measurements of CH3 density during radical-injection plasma-enhanced chemical vapor deposition to consider the sp2 fraction of amorphous carbon (a-C) films were performed. The sp2 fraction of the a-C films reached a minimum of 46%, where the CH3 density was maximum for a residence time of 6 ms. The sp2 fraction of the a-C films was tailored with the gaseous phase CH3 density during the deposition. This knowledge is useful for understanding the formation mechanism of bonding structures in the a-C films, which enables the precise control of their electronic properties.

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp; Institute of Transformative Bio-Molecules

2016-09-07

Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

Method for the generation of variable density metal vapors which bypasses the liquidus phase

DOEpatents

Kunnmann, Walter; Larese, John Z.

2001-01-01

The present invention provides a method for producing a metal vapor that includes the steps of combining a metal and graphite in a vessel to form a mixture; heating the mixture to a first temperature in an argon gas atmosphere to form a metal carbide; maintaining the first temperature for a period of time; heating the metal carbide to a second temperature to form a metal vapor; withdrawing the metal vapor and the argon gas from the vessel; and separating the metal vapor from the argon gas. Metal vapors made using this method can be used to produce uniform powders of the metal oxide that have narrow size distribution and high purity.

Modélisation et simulation numérique du changement de phase liquide vapeur en cavité

NASA Astrophysics Data System (ADS)

Daru, Virginie; Duluc, Marie-Christine; Le Maître, Olivier; Juric, Damir; Le Quéré, Patrick

2006-01-01

A model for the simulation of boiling flow with phase change in a closed cavity is presented. A front-tracking method is used to deal with the liquid-vapor interface. The liquid phase is incompressible while the vapor phase is weakly compressible and obeys to the perfect gas law. This model can deal with large density ratio ( ρ/ρ≃1000) flows while accounting for the saturation curve. Computations are performed on a 1D validation case, idealizing a pressure cooker. Results are compared with a low Mach number approximation. To cite this article: V. Daru et al., C. R. Mecanique 334 (2006).

Chemical Evolution of a Protoplanetary Disk

NASA Astrophysics Data System (ADS)

Semenov, Dmitry A.

2011-12-01

In this paper we review recent progress in our understanding of the chemical evolution of protoplanetary disks. Current observational constraints and theoretical modeling on the chemical composition of gas and dust in these systems are presented. Strong variations of temperature, density, high-energy radiation intensities in these disks, both radially and vertically, result in a peculiar disk chemical structure, where a variety of processes are active. In hot, dilute and heavily irradiated atmosphere only the most photostable simple radicals and atoms and atomic ions exist, formed by gas-phase processes. Beneath the atmosphere a partly UV-shielded, warm molecular layer is located, where high-energy radiation drives rich ion-molecule and radical-radical chemistry, both in the gas phase and on dust surfaces. In a cold, dense, dark disk midplane many molecules are frozen out, forming thick icy mantles where surface chemistry is active and where complex polyatomic (organic) species are synthesized. Dynamical processes affect disk chemical composition by enriching it in abundances of complex species produced via slow surface processes, which will become detectable with ALMA.

Schlieren, Phase-Contrast, and Spectroscopy Diagnostics for the LBNL HIF Plasma Channel Experiment

NASA Astrophysics Data System (ADS)

Ponce, D. M.; Niemann, C.; Fessenden, T. J.; Leemans, W.; Vandersloot, K.; Dahlbacka, G.; Yu, S. S.; Sharp, W. M.; Tauschwitz, A.

1999-11-01

The LBNL Plasma Channel experiment has demonstrated stable 42-cm Z-pinch discharge plasma channels with peak currents in excess of 50 kA for a 7 torr nitrogen, 30 kV discharge. These channels offer the possibility of transporting heavy-ion beams for inertial fusion. We postulate that the stability of these channels resides in the existance of a neutral-gas density depresion created by a pre-pulse discharge before the main capacitor bank discharge is created. Here, we present the results and experimental diagnostics setup used for the study of the pre-pulse and main bank channels. Observation of both the plasma and neutral gas dynamics is achieved. Schlieren, Zernike's phase-contrast, and spectroscopic techniques are used. Preliminary Schlieren results show a gas shockwave moving radially at a rate of ≈ 10^6 mm/sec as a result of the fast and localized deposited energy during the evolution of the pre-pulse channel. This data will be used to validate simulation codes (BUCKY and CYCLOPS).

Pseudogap Regime of a Two-dimensional Uniform Fermi Gas

NASA Astrophysics Data System (ADS)

Matsumoto, Morio; Hanai, Ryo; Inotani, Daisuke; Ohashi, Yoji

2018-01-01

We investigate pseudogap phenomena in a two-dimensional Fermi gas. Including pairing fluctuations within a self-consistent T-matrix approximation, we determine the pseudogap temperature T* below which a dip appears in the density of states ρ(ω) around the Fermi level. Evaluating T*, we identify the pseudogap region in the phase diagram of this system. We find that, while the observed Berezinskii-Kosterlitz-Thouless (BKT) transition temperature TBKTexp in a 6Li Fermi gas is in the pseudogap regime, the detailed pseudogap structure in ρ(ω) at TBKTexp still differs from a fully-gapped one, indicating the importance of amplitude fluctuations in the Cooper channel there. Since the observed TBKTexp in the weak-coupling regime cannot be explained by the recent BKT theory which only includes phase fluctuations, our results may provide a hint about how to improve this BKT theory. Although ρ(ω) has not been measured in this system, we show that the assessment of our results is still possible by using the observable Tan's contact.

Gas Laser Interferometer in the Electric Conversion Laboratory

NASA Image and Video Library

1966-10-21

Richard Lancashire operates a gas laser interferometer in the Electric Conversion Laboratory at the National Aeronautics and Space Administration (NASA) Lewis Research Center. Lewis was in the midst of a long-term effort to develop methods of delivering electrical power to spacecraft using nuclear, solar, or electrochemical technologies. Lancashire was measuring the thermionic diode’s plasma particle density. The thermionic diodes were being studied for possible use in radioisotope thermoelectric generators for use in space. Microwave interferometry was one method of measuring transient plasmas. The interferometer measured the difference between the frequencies of two laser beams, one of which passed through the diode. The electron density was measured by revealing the phase shift of the transmitted microwave beam brought about by a change in the plasma refraction. Microwave interferometry, however, offers poor spatial resolution and has limited range of applicability.

Density functional theory (DFT) study of the gas-phase decomposition of the Cd[((i)Pr)2PSSe] 2 single-source precursor for the CVD of binary and ternary cadmium chalcogenides.

PubMed

Opoku, Francis; Asare-Donkor, Noah Kyame; Adimado, Anthony A

2014-11-01

The chemistry of group II-VI semiconductors has spurred considerable interest in decomposition reaction mechanisms and has been exploited for various technological applications. In this work, computational chemistry was employed to investigate the possible gas-phase decomposition pathways of the mixed Cd[((i)Pr)2PSSe]2 single-source precursor for the chemical vapour deposition of cadmium chalcogenides as thin films. The geometries of the species involved were optimised by employing density functional theory at the MO6/LACVP* level. The results indicate that the steps that lead to CdS formation on the singlet potential energy surface are favoured kinetically over those that lead to CdSe and ternary CdSe(x)S(1-x) formation. On the doublet PES, the steps that lead to CdSe formation are favoured kinetically over those that lead to CdS and CdSe(x)S(1-x) formation. However, thermodynamically, the steps that lead to ternary CdSe(x)S(1-x) formation are more favourable than those that lead to CdSe and CdS formation on both the singlet and the doublet PESs. Density functional theory calculations revealed that the first steps exhibit huge activation barriers, meaning that the thermodynamically favourable process takes a very long time to initiate.

Challenges in QCD matter physics -The scientific programme of the Compressed Baryonic Matter experiment at FAIR

NASA Astrophysics Data System (ADS)

Ablyazimov, T.; Abuhoza, A.; Adak, R. P.; Adamczyk, M.; Agarwal, K.; Aggarwal, M. M.; Ahammed, Z.; Ahmad, F.; Ahmad, N.; Ahmad, S.; Akindinov, A.; Akishin, P.; Akishina, E.; Akishina, T.; Akishina, V.; Akram, A.; Al-Turany, M.; Alekseev, I.; Alexandrov, E.; Alexandrov, I.; Amar-Youcef, S.; Anđelić, M.; Andreeva, O.; Andrei, C.; Andronic, A.; Anisimov, Yu.; Appelshäuser, H.; Argintaru, D.; Atkin, E.; Avdeev, S.; Averbeck, R.; Azmi, M. D.; Baban, V.; Bach, M.; Badura, E.; Bähr, S.; Balog, T.; Balzer, M.; Bao, E.; Baranova, N.; Barczyk, T.; Bartoş, D.; Bashir, S.; Baszczyk, M.; Batenkov, O.; Baublis, V.; Baznat, M.; Becker, J.; Becker, K.-H.; Belogurov, S.; Belyakov, D.; Bendarouach, J.; Berceanu, I.; Bercuci, A.; Berdnikov, A.; Berdnikov, Y.; Berendes, R.; Berezin, G.; Bergmann, C.; Bertini, D.; Bertini, O.; Beşliu, C.; Bezshyyko, O.; Bhaduri, P. P.; Bhasin, A.; Bhati, A. K.; Bhattacharjee, B.; Bhattacharyya, A.; Bhattacharyya, T. K.; Biswas, S.; Blank, T.; Blau, D.; Blinov, V.; Blume, C.; Bocharov, Yu.; Book, J.; Breitner, T.; Brüning, U.; Brzychczyk, J.; Bubak, A.; Büsching, H.; Bus, T.; Butuzov, V.; Bychkov, A.; Byszuk, A.; Cai, Xu; Cãlin, M.; Cao, Ping; Caragheorgheopol, G.; Carević, I.; Cătănescu, V.; Chakrabarti, A.; Chattopadhyay, S.; Chaus, A.; Chen, Hongfang; Chen, LuYao; Cheng, Jianping; Chepurnov, V.; Cherif, H.; Chernogorov, A.; Ciobanu, M. I.; Claus, G.; Constantin, F.; Csanád, M.; D'Ascenzo, N.; Das, Supriya; Das, Susovan; de Cuveland, J.; Debnath, B.; Dementiev, D.; Deng, Wendi; Deng, Zhi; Deppe, H.; Deppner, I.; Derenovskaya, O.; Deveaux, C. A.; Deveaux, M.; Dey, K.; Dey, M.; Dillenseger, P.; Dobyrn, V.; Doering, D.; Dong, Sheng; Dorokhov, A.; Dreschmann, M.; Drozd, A.; Dubey, A. K.; Dubnichka, S.; Dubnichkova, Z.; Dürr, M.; Dutka, L.; Dželalija, M.; Elsha, V. V.; Emschermann, D.; Engel, H.; Eremin, V.; Eşanu, T.; Eschke, J.; Eschweiler, D.; Fan, Huanhuan; Fan, Xingming; Farooq, M.; Fateev, O.; Feng, Shengqin; Figuli, S. P. D.; Filozova, I.; Finogeev, D.; Fischer, P.; Flemming, H.; Förtsch, J.; Frankenfeld, U.; Friese, V.; Friske, E.; Fröhlich, I.; Frühauf, J.; Gajda, J.; Galatyuk, T.; Gangopadhyay, G.; García Chávez, C.; Gebelein, J.; Ghosh, P.; Ghosh, S. K.; Gläßel, S.; Goffe, M.; Golinka-Bezshyyko, L.; Golovatyuk, V.; Golovnya, S.; Golovtsov, V.; Golubeva, M.; Golubkov, D.; Gómez Ramírez, A.; Gorbunov, S.; Gorokhov, S.; Gottschalk, D.; Gryboś, P.; Grzeszczuk, A.; Guber, F.; Gudima, K.; Gumiński, M.; Gupta, A.; Gusakov, Yu.; Han, Dong; Hartmann, H.; He, Shue; Hehner, J.; Heine, N.; Herghelegiu, A.; Herrmann, N.; Heß, B.; Heuser, J. M.; Himmi, A.; Höhne, C.; Holzmann, R.; Hu, Dongdong; Huang, Guangming; Huang, Xinjie; Hutter, D.; Ierusalimov, A.; Ilgenfritz, E.-M.; Irfan, M.; Ivanischev, D.; Ivanov, M.; Ivanov, P.; Ivanov, Valery; Ivanov, Victor; Ivanov, Vladimir; Ivashkin, A.; Jaaskelainen, K.; Jahan, H.; Jain, V.; Jakovlev, V.; Janson, T.; Jiang, Di; Jipa, A.; Kadenko, I.; Kähler, P.; Kämpfer, B.; Kalinin, V.; Kallunkathariyil, J.; Kampert, K.-H.; Kaptur, E.; Karabowicz, R.; Karavichev, O.; Karavicheva, T.; Karmanov, D.; Karnaukhov, V.; Karpechev, E.; Kasiński, K.; Kasprowicz, G.; Kaur, M.; Kazantsev, A.; Kebschull, U.; Kekelidze, G.; Khan, M. M.; Khan, S. A.; Khanzadeev, A.; Khasanov, F.; Khvorostukhin, A.; Kirakosyan, V.; Kirejczyk, M.; Kiryakov, A.; Kiš, M.; Kisel, I.; Kisel, P.; Kiselev, S.; Kiss, T.; Klaus, P.; Kłeczek, R.; Klein-Bösing, Ch.; Kleipa, V.; Klochkov, V.; Kmon, P.; Koch, K.; Kochenda, L.; Koczoń, P.; Koenig, W.; Kohn, M.; Kolb, B. W.; Kolosova, A.; Komkov, B.; Korolev, M.; Korolko, I.; Kotte, R.; Kovalchuk, A.; Kowalski, S.; Koziel, M.; Kozlov, G.; Kozlov, V.; Kramarenko, V.; Kravtsov, P.; Krebs, E.; Kreidl, C.; Kres, I.; Kresan, D.; Kretschmar, G.; Krieger, M.; Kryanev, A. V.; Kryshen, E.; Kuc, M.; Kucewicz, W.; Kucher, V.; Kudin, L.; Kugler, A.; Kumar, Ajit; Kumar, Ashwini; Kumar, L.; Kunkel, J.; Kurepin, A.; Kurepin, N.; Kurilkin, A.; Kurilkin, P.; Kushpil, V.; Kuznetsov, S.; Kyva, V.; Ladygin, V.; Lara, C.; Larionov, P.; Laso García, A.; Lavrik, E.; Lazanu, I.; Lebedev, A.; Lebedev, S.; Lebedeva, E.; Lehnert, J.; Lehrbach, J.; Leifels, Y.; Lemke, F.; Li, Cheng; Li, Qiyan; Li, Xin; Li, Yuanjing; Lindenstruth, V.; Linnik, B.; Liu, Feng; Lobanov, I.; Lobanova, E.; Löchner, S.; Loizeau, P.-A.; Lone, S. A.; Lucio Martínez, J. A.; Luo, Xiaofeng; Lymanets, A.; Lyu, Pengfei; Maevskaya, A.; Mahajan, S.; Mahapatra, D. P.; Mahmoud, T.; Maj, P.; Majka, Z.; Malakhov, A.; Malankin, E.; Malkevich, D.; Malyatina, O.; Malygina, H.; Mandal, M. M.; Mandal, S.; Manko, V.; Manz, S.; Marin Garcia, A. M.; Markert, J.; Masciocchi, S.; Matulewicz, T.; Meder, L.; Merkin, M.; Mialkovski, V.; Michel, J.; Miftakhov, N.; Mik, L.; Mikhailov, K.; Mikhaylov, V.; Milanović, B.; Militsija, V.; Miskowiec, D.; Momot, I.; Morhardt, T.; Morozov, S.; Müller, W. F. J.; Müntz, C.; Mukherjee, S.; Muñoz Castillo, C. E.; Murin, Yu.; Najman, R.; Nandi, C.; Nandy, E.; Naumann, L.; Nayak, T.; Nedosekin, A.; Negi, V. S.; Niebur, W.; Nikulin, V.; Normanov, D.; Oancea, A.; Oh, Kunsu; Onishchuk, Yu.; Ososkov, G.; Otfinowski, P.; Ovcharenko, E.; Pal, S.; Panasenko, I.; Panda, N. R.; Parzhitskiy, S.; Patel, V.; Pauly, C.; Penschuck, M.; Peshekhonov, D.; Peshekhonov, V.; Petráček, V.; Petri, M.; Petriş, M.; Petrovici, A.; Petrovici, M.; Petrovskiy, A.; Petukhov, O.; Pfeifer, D.; Piasecki, K.; Pieper, J.; Pietraszko, J.; Płaneta, R.; Plotnikov, V.; Plujko, V.; Pluta, J.; Pop, A.; Pospisil, V.; Poźniak, K.; Prakash, A.; Prasad, S. K.; Prokudin, M.; Pshenichnov, I.; Pugach, M.; Pugatch, V.; Querchfeld, S.; Rabtsun, S.; Radulescu, L.; Raha, S.; Rami, F.; Raniwala, R.; Raniwala, S.; Raportirenko, A.; Rautenberg, J.; Rauza, J.; Ray, R.; Razin, S.; Reichelt, P.; Reinecke, S.; Reinefeld, A.; Reshetin, A.; Ristea, C.; Ristea, O.; Rodriguez Rodriguez, A.; Roether, F.; Romaniuk, R.; Rost, A.; Rostchin, E.; Rostovtseva, I.; Roy, Amitava; Roy, Ankhi; Rożynek, J.; Ryabov, Yu.; Sadovsky, A.; Sahoo, R.; Sahu, P. K.; Sahu, S. K.; Saini, J.; Samanta, S.; Sambyal, S. S.; Samsonov, V.; Sánchez Rosado, J.; Sander, O.; Sarangi, S.; Satława, T.; Sau, S.; Saveliev, V.; Schatral, S.; Schiaua, C.; Schintke, F.; Schmidt, C. J.; Schmidt, H. R.; Schmidt, K.; Scholten, J.; Schweda, K.; Seck, F.; Seddiki, S.; Selyuzhenkov, I.; Semennikov, A.; Senger, A.; Senger, P.; Shabanov, A.; Shabunov, A.; Shao, Ming; Sheremetiev, A. D.; Shi, Shusu; Shumeiko, N.; Shumikhin, V.; Sibiryak, I.; Sikora, B.; Simakov, A.; Simon, C.; Simons, C.; Singaraju, R. N.; Singh, A. K.; Singh, B. K.; Singh, C. P.; Singhal, V.; Singla, M.; Sitzmann, P.; Siwek-Wilczyńska, K.; Škoda, L.; Skwira-Chalot, I.; Som, I.; Song, Guofeng; Song, Jihye; Sosin, Z.; Soyk, D.; Staszel, P.; Strikhanov, M.; Strohauer, S.; Stroth, J.; Sturm, C.; Sultanov, R.; Sun, Yongjie; Svirida, D.; Svoboda, O.; Szabó, A.; Szczygieł, R.; Talukdar, R.; Tang, Zebo; Tanha, M.; Tarasiuk, J.; Tarassenkova, O.; Târzilă, M.-G.; Teklishyn, M.; Tischler, T.; Tlustý, P.; Tölyhi, T.; Toia, A.; Topil'skaya, N.; Träger, M.; Tripathy, S.; Tsakov, I.; Tsyupa, Yu.; Turowiecki, A.; Tuturas, N. G.; Uhlig, F.; Usenko, E.; Valin, I.; Varga, D.; Vassiliev, I.; Vasylyev, O.; Verbitskaya, E.; Verhoeven, W.; Veshikov, A.; Visinka, R.; Viyogi, Y. P.; Volkov, S.; Volochniuk, A.; Vorobiev, A.; Voronin, Aleksey; Voronin, Alexander; Vovchenko, V.; Vznuzdaev, M.; Wang, Dong; Wang, Xi-Wei; Wang, Yaping; Wang, Yi; Weber, M.; Wendisch, C.; Wessels, J. P.; Wiebusch, M.; Wiechula, J.; Wielanek, D.; Wieloch, A.; Wilms, A.; Winckler, N.; Winter, M.; Wiśniewski, K.; Wolf, Gy.; Won, Sanguk; Wu, Ke-Jun; Wüstenfeld, J.; Xiang, Changzhou; Xu, Nu; Yang, Junfeng; Yang, Rongxing; Yin, Zhongbao; Yoo, In-Kwon; Yuldashev, B.; Yushmanov, I.; Zabołotny, W.; Zaitsev, Yu.; Zamiatin, N. I.; Zanevsky, Yu.; Zhalov, M.; Zhang, Yifei; Zhang, Yu; Zhao, Lei; Zheng, Jiajun; Zheng, Sheng; Zhou, Daicui; Zhou, Jing; Zhu, Xianglei; Zinchenko, A.; Zipper, W.; Żoładź, M.; Zrelov, P.; Zryuev, V.; Zumbruch, P.; Zyzak, M.

2017-03-01

Substantial experimental and theoretical efforts worldwide are devoted to explore the phase diagram of strongly interacting matter. At LHC and top RHIC energies, QCD matter is studied at very high temperatures and nearly vanishing net-baryon densities. There is evidence that a Quark-Gluon-Plasma (QGP) was created at experiments at RHIC and LHC. The transition from the QGP back to the hadron gas is found to be a smooth cross over. For larger net-baryon densities and lower temperatures, it is expected that the QCD phase diagram exhibits a rich structure, such as a first-order phase transition between hadronic and partonic matter which terminates in a critical point, or exotic phases like quarkyonic matter. The discovery of these landmarks would be a breakthrough in our understanding of the strong interaction and is therefore in the focus of various high-energy heavy-ion research programs. The Compressed Baryonic Matter (CBM) experiment at FAIR will play a unique role in the exploration of the QCD phase diagram in the region of high net-baryon densities, because it is designed to run at unprecedented interaction rates. High-rate operation is the key prerequisite for high-precision measurements of multi-differential observables and of rare diagnostic probes which are sensitive to the dense phase of the nuclear fireball. The goal of the CBM experiment at SIS100 (√{s_{NN}}= 2.7-4.9 GeV) is to discover fundamental properties of QCD matter: the phase structure at large baryon-chemical potentials ( μ_B > 500 MeV), effects of chiral symmetry, and the equation of state at high density as it is expected to occur in the core of neutron stars. In this article, we review the motivation for and the physics programme of CBM, including activities before the start of data taking in 2024, in the context of the worldwide efforts to explore high-density QCD matter.

Kinetic Monte Carlo simulations of water ice porosity: extrapolations of deposition parameters from the laboratory to interstellar space.

PubMed

Clements, Aspen R; Berk, Brandon; Cooke, Ilsa R; Garrod, Robin T

2018-02-21

Dust grains in cold, dense interstellar clouds build up appreciable ice mantles through the accretion and subsequent surface chemistry of atoms and molecules from the gas. These mantles, of thicknesses on the order of 100 monolayers, are primarily composed of H 2 O, CO, and CO 2 . Laboratory experiments using interstellar ice analogues have shown that porosity could be present and can facilitate diffusion of molecules along the inner pore surfaces. However, the movement of molecules within and upon the ice is poorly described by current chemical kinetics models, making it difficult either to reproduce the formation of experimental porous ice structures or to extrapolate generalized laboratory results to interstellar conditions. Here we use the off-lattice Monte Carlo kinetics model MIMICK to investigate the effects that various deposition parameters have on laboratory ice structures. The model treats molecules as isotropic spheres of a uniform size, using a Lennard-Jones potential. We reproduce experimental trends in the density of amorphous solid water (ASW) for varied deposition angle, rate and surface temperature; ice density decreases when the incident angle or deposition rate is increased, while increasing temperature results in a more-compact water ice. The models indicate that the density behaviour at higher temperatures (≥80 K) is dependent on molecular rearrangement resulting from thermal diffusion. To reproduce trends at lower temperatures, it is necessary to take account of non-thermal diffusion by newly-adsorbed molecules, which bring kinetic energy both from the gas phase and from their acceleration into a surface binding site. Extrapolation of the model to conditions appropriate to protoplanetary disks, in which direct accretion of water from the gas-phase may be the dominant ice formation mechanism, indicate that these ices may be less porous than laboratory ices.

From ultracold Fermi Gases to Neutron Stars

NASA Astrophysics Data System (ADS)

Salomon, Christophe

2012-02-01

Ultracold dilute atomic gases can be considered as model systems to address some pending problem in Many-Body physics that occur in condensed matter systems, nuclear physics, and astrophysics. We have developed a general method to probe with high precision the thermodynamics of locally homogeneous ultracold Bose and Fermi gases [1,2,3]. This method allows stringent tests of recent many-body theories. For attractive spin 1/2 fermions with tunable interaction (^6Li), we will show that the gas thermodynamic properties can continuously change from those of weakly interacting Cooper pairs described by Bardeen-Cooper-Schrieffer theory to those of strongly bound molecules undergoing Bose-Einstein condensation. First, we focus on the finite-temperature Equation of State (EoS) of the unpolarized unitary gas. Surprisingly, the low-temperature properties of the strongly interacting normal phase are well described by Fermi liquid theory [3] and we localize the superfluid phase transition. A detailed comparison with theories including recent Monte-Carlo calculations will be presented. Moving away from the unitary gas, the Lee-Huang-Yang and Lee-Yang beyond-mean-field corrections for low density bosonic and fermionic superfluids are quantitatively measured for the first time. Despite orders of magnitude difference in density and temperature, our equation of state can be used to describe low density neutron matter such as the outer shell of neutron stars. [4pt] [1] S. Nascimbène, N. Navon, K. Jiang, F. Chevy, and C. Salomon, Nature 463, 1057 (2010) [0pt] [2] N. Navon, S. Nascimbène, F. Chevy, and C. Salomon, Science 328, 729 (2010) [0pt] [3] S. Nascimbène, N. Navon, S. Pilati, F. Chevy, S. Giorgini, A. Georges, and C. Salomon, Phys. Rev. Lett. 106, 215303 (2011)

Seasonal multiphase equilibria in the atmospheres of Titan and Pluto

NASA Astrophysics Data System (ADS)

Tan, S. P.; Kargel, J. S.

2017-12-01

At the extremely low temperatures in Titan's upper troposphere and on Pluto's surface, the atmospheres as a whole are subject to freeze into solid solutions, not pure ices. The presence of the solid phases introduces conditions with rich phase equilibria upon seasonal changes, even if the temperature undergoes only small changes. For the first time, the profile of atmospheric methane in Titan's troposphere will be reproduced complete with the solid solutions. This means that the freezing point, i.e. the altitude where the first solid phase appears, is determined. The seasonal change will also be evaluated both at the equator and the northern polar region. For Pluto, also for the first time, the seasonal solid-vapor equilibria will be evaluated. The fate of the two solid phases, the methane-rich and carbon-monoxide-rich solid solutions, will be analyzed upon temperature and pressure changes. Such investigations are enabled by the development of a molecular-based thermodynamic model for cryogenic chemical systems, referred to as CRYOCHEM, which includes solid solutions in its phase-equilibria calculations. The atmospheres of Titan and Pluto are modeled as ternary gas mixtures: nitrogen-methane-ethane and nitrogen-methane-carbon monoxide, respectively. Calculations using CRYOCHEM can provide us with compositions not only in two-phase equilibria, but also that in three-phase equilibria. Densities of all phases involved will also be calculated. For Titan, density inversion between liquid and solid phases will be identified and presented. In the inversion, the density of solid phase is less than that in the liquid phase. The method and results of this work will be useful for further investigations and modeling on the atmospheres of Titan, Pluto, and other bodies with similar conditions in the Solar System and beyond.

Liquid Water Oceans in Ice Giants

NASA Technical Reports Server (NTRS)

Wiktorowicz, Sloane J.; Ingersoll, Andrew P.

2007-01-01

Aptly named, ice giants such as Uranus and Neptune contain significant amounts of water. While this water cannot be present near the cloud tops, it must be abundant in the deep interior. We investigate the likelihood of a liquid water ocean existing in the hydrogen-rich region between the cloud tops and deep interior. Starting from an assumed temperature at a given upper tropospheric pressure (the photosphere), we follow a moist adiabat downward. The mixing ratio of water to hydrogen in the gas phase is small in the photosphere and increases with depth. The mixing ratio in the condensed phase is near unity in the photosphere and decreases with depth; this gives two possible outcomes. If at some pressure level the mixing ratio of water in the gas phase is equal to that in the deep interior, then that level is the cloud base. The gas below the cloud base has constant mixing ratio. Alternately, if the mixing ratio of water in the condensed phase reaches that in the deep interior, then the surface of a liquid ocean will occur. Below this ocean surface, the mixing ratio of water will be constant. A cloud base occurs when the photospheric temperature is high. For a family of ice giants with different photospheric temperatures, the cooler ice giants will have warmer cloud bases. For an ice giant with a cool enough photospheric temperature, the cloud base will exist at the critical temperature. For still cooler ice giants, ocean surfaces will result. A high mixing ratio of water in the deep interior favors a liquid ocean. We find that Neptune is both too warm (photospheric temperature too high) and too dry (mixing ratio of water in the deep interior too low) for liquid oceans to exist at present. To have a liquid ocean, Neptune s deep interior water to gas ratio would have to be higher than current models allow, and the density at 19 kbar would have to be approx. equal to 0.8 g/cu cm. Such a high density is inconsistent with gravitational data obtained during the Voyager flyby. In our model, Neptune s water cloud base occurs around 660 K and 11 kbar, and the density there is consistent with Voyager gravitational data. As Neptune cools, the probability of a liquid ocean increases. Extrasolar "hot Neptunes," which presumably migrate inward toward their parent stars, cannot harbor liquid water oceans unless they have lost almost all of the hydrogen and helium from their deep interiors.

The Development and Test of a Sensor for Measurement of the Working Level of Gas-Liquid Two-Phase Flow in a Coalbed Methane Wellbore Annulus.

PubMed

Wu, Chuan; Ding, Huafeng; Han, Lei

2018-02-14

Coalbed methane (CBM) is one kind of clean-burning gas and has been valued as a new form of energy that will be used widely in the near future. When producing CBM, the working level within a CBM wellbore annulus needs to be monitored to dynamically adjust the gas drainage and extraction processes. However, the existing method of measuring the working level does not meet the needs of accurate adjustment, so we designed a new sensor for this purpose. The principle of our sensor is a liquid pressure formula, i.e., the sensor monitors the two-phase flow patterns and obtains the mean density of the two-phase flow according to the pattern recognition result in the first step, and then combines the pressure data of the working level to calculate the working level using the liquid pressure formula. The sensor was tested in both the lab and on site, and the tests showed that the sensor's error was ±8% and that the sensor could function well in practical conditions and remain stable in the long term.

Effect of the axial magnetic field on a metallic gas-puff pinch implosion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rousskikh, A. G.; Zhigalin, A. S.; Frolova, V.

2016-06-15

The effect of an axial magnetic field B{sub z} on an imploding metallic gas-puff Z-pinch was studied using 2D time-gated visible self-emission imaging. Experiments were performed on the IMRI-5 generator (450 kA, 450 ns). The ambient field B{sub z} was varied from 0.15 to 1.35 T. It was found that the initial density profile of a metallic gas-puff Z-pinch can be approximated by a power law. Time-gated images showed that the magneto-Rayleigh–Taylor instabilities were suppressed during the run-in phase both without axial magnetic field and with axial magnetic field. Helical instability structures were detected during the stagnation phase for B{sub z} < 1.1 T. For B{submore » z} = 1.35 T, the pinch plasma boundary was observed to be stable in both run-in and stagnation phases. When a magnetic field of 0.3 T was applied to the pinch, the soft x-ray energy was about twice that generated without axial magnetic field, mostly due to longer dwell time at stagnation.« less

Chemistry in a gravitationally unstable protoplanetary disc

NASA Astrophysics Data System (ADS)

Ilee, J. D.; Boley, A. C.; Caselli, P.; Durisen, R. H.; Hartquist, T. W.; Rawlings, J. M. C.

2011-11-01

Until now, axisymmetric, α-disc models have been adopted for calculations of the chemical composition of protoplanetary discs. While this approach is reasonable for many discs, it is not appropriate when self-gravity is important. In this case, spiral waves and shocks cause temperature and density variations that affect the chemistry. We have adopted a dynamical model of a solar-mass star surrounded by a massive (0.39 M⊙), self-gravitating disc, similar to those that may be found around Class 0 and early Class I protostars, in a study of disc chemistry. We find that for each of a number of species, e.g. H2O, adsorption and desorption dominate the changes in the gas-phase fractional abundance; because the desorption rates are very sensitive to temperature, maps of the emissions from such species should reveal the locations of shocks of varying strengths. The gas-phase fractional abundances of some other species, e.g. CS, are also affected by gas-phase reactions, particularly in warm shocked regions. We conclude that the dynamics of massive discs have a strong impact on how they appear when imaged in the emission lines of various molecular species.

Comprehensive atmospheric modeling of reactive cyclic siloxanes and their oxidation products

NASA Astrophysics Data System (ADS)

Janechek, Nathan J.; Hansen, Kaj M.; Stanier, Charles O.

2017-07-01

Cyclic volatile methyl siloxanes (cVMSs) are important components in personal care products that transport and react in the atmosphere. Octamethylcyclotetrasiloxane (D4), decamethylcyclopentasiloxane (D5), dodecamethylcyclohexasiloxane (D6), and their gas-phase oxidation products have been incorporated into the Community Multiscale Air Quality (CMAQ) model. Gas-phase oxidation products, as the precursor to secondary organic aerosol from this compound class, were included to quantify the maximum potential for aerosol formation from gas-phase reactions with OH. Four 1-month periods were modeled to quantify typical concentrations, seasonal variability, spatial patterns, and vertical profiles. Typical model concentrations showed parent compounds were highly dependent on population density as cities had monthly averaged peak D5 concentrations up to 432 ng m-3. Peak oxidized D5 concentrations were significantly less, up to 9 ng m-3, and were located downwind of major urban areas. Model results were compared to available measurements and previous simulation results. Seasonal variation was analyzed and differences in seasonal influences were observed between urban and rural locations. Parent compound concentrations in urban and peri-urban locations were sensitive to transport factors, while parent compounds in rural areas and oxidized product concentrations were influenced by large-scale seasonal variability in OH.

Gas-Phase Folding of Small Glutamine Containing Peptides: Sidechain Hydrogen Bonding Stabilizes β-turns

NASA Astrophysics Data System (ADS)

Walsh, Patrick S.; Blodgett, Karl N.; McBurney, Carl; Gellman, Samuel H.; Zwier, Timothy S.

Glutamine is vitally important to a class of neurodegenerative diseases called poly-glutamine (poly-Q) repeat diseases such as Huntington's Disease (HD). Recent studies have revealed a pathogenic pathway that proceeds through misfolding of poly-Q regions into characteristic β-turn/ β-hairpin structures that are highly correlated with toxicity. The inherent conformational preferences of small glutamine containing peptides (Ac-Q-Q-NHBn and Ac-A-Q-NHBn) were studied using conformation-specific IR and UV spectroscopies, with the goal of probing the delicate interplay between three competitive hydrogen bonding motifs: backbone-backbone, sidechain-backbone, and sidechain-sidechain hydrogen bonds. Laser desorption, coupled with a supersonic expansion, was used to introduce the non-thermally labile sample into the gas-phase. Resonant ion-dip infrared (RIDIR) spectroscopy is a powerful tool for recording the vibrational spectra of single conformational isomers and was used here to reveal the innate structural preferences of the glutamine containing peptides. Experimental results are compared against density functional calculations to arrive at firm conformational assignments. Our results demonstrate a striking preference for β-turn formation in the non-polar environment of the gas-phase. Previous Affiliation: Purdue University, Department of Chemistry.

Intensity-dependent atomic-phase effects in high-order harmonic generation

NASA Astrophysics Data System (ADS)

Peatross, J.; Meyerhofer, D. D.

1995-11-01

The far-field angular distributions of high-order harmonics of a 1054-nm laser, with orders ranging from the lower teens to the upper thirties, have been measured in thin, low-density Ar, Kr, and Xe targets. The 1.25-times-diffraction-limited, 1.4-ps-duration, Gaussian laser pulses were focused to intensities ranging from 3×1013 to 3×1014 W/cm2, using f/70 optics. A gas target localized the gas distribution near the laser focus to a thickness of about 1 mm at pressures as low as 0.3 Torr. The weak focusing geometry and the low gas pressures created experimental conditions for which the harmonics could be thought of as emerging from a plane at the laser focus rather than a three-dimensional volume. The far-field distributions of nearly all of the harmonics exhibit narrow central peaks surrounded by broad wings of about the same angular divergence as the emerging laser beam. The spatial wings are due to an intensity-dependent phase variation among the dipole moments of the individual target atoms. This phase variation gives rise to broad spatial interferences in the scattered light due to the radial and temporal variation of the laser intensity.

Synthesis and Phase Stability of Scandia, Gadolinia, and Ytterbia Co-doped Zirconia for Thermal Barrier Coating Application

NASA Astrophysics Data System (ADS)

Li, Qi-Lian; Cui, Xiang-Zhong; Li, Shu-Qing; Yang, Wei-Hua; Wang, Chun; Cao, Qian

2015-01-01

Scandia, gadolinia, and ytterbia co-doped zirconia (SGYZ) ceramic powder was synthesized by chemical co-precipitation and calcination processes for application in thermal barrier coatings to promote the durability of gas turbines. The ceramic powder was agglomerated and sintered at 1150 °C for 2 h, and the powder exhibited good flowability and apparent density to be suitable for plasma spraying process. The microstructure, morphology and phase stability of the powder and plasma-sprayed SGYZ coatings were analyzed by means of scanning electron microscope and x-ray diffraction. Thermal conductivity of plasma-sprayed SGYZ coatings was measured. The results indicated that the SGYZ ceramic powder and the coating exhibit excellent stability to retain single non-transformable tetragonal zirconia even after high temperature (1400 °C) exposure for 500 h and do not undergo a tetragonal-to-monoclinic phase transition upon cooling. Furthermore, the plasma-sprayed SGYZ coating also exhibits lower thermal conductivity than yttria stabilized zirconia coating currently used in gas turbine engine industry. SGYZ can be explored as a candidate material of ultra-high temperature thermal barrier coating for advanced gas turbine engines.

Oxo-exchange of gas-phase uranyl, neptunyl, and plutonyl with water and methanol.

PubMed

Lucena, Ana F; Odoh, Samuel O; Zhao, Jing; Marçalo, Joaquim; Schreckenbach, Georg; Gibson, John K

2014-02-17

A challenge in actinide chemistry is activation of the strong bonds in the actinyl ions, AnO2(+) and AnO2(2+), where An = U, Np, or Pu. Actinyl activation in oxo-exchange with water in solution is well established, but the exchange mechanisms are unknown. Gas-phase actinyl oxo-exchange is a means to probe these processes in detail for simple systems, which are amenable to computational modeling. Gas-phase exchange reactions of UO2(+), NpO2(+), PuO2(+), and UO2(2+) with water and methanol were studied by experiment and density functional theory (DFT); reported for the first time are experimental results for UO2(2+) and for methanol exchange, as well as exchange rate constants. Key findings are faster exchange of UO2(2+) versus UO2(+) and faster exchange with methanol versus water; faster exchange of UO2(+) versus PuO2(+) was quantified. Computed potential energy profiles (PEPs) are in accord with the observed kinetics, validating the utility of DFT to model these exchange processes. The seemingly enigmatic result of faster exchange for uranyl, which has the strongest oxo-bonds, may reflect reduced covalency in uranyl as compared with plutonyl.

Observation of low magnetic field density peaks in helicon plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barada, Kshitish K.; Chattopadhyay, P. K.; Ghosh, J.

2013-04-15

Single density peak has been commonly observed in low magnetic field (<100 G) helicon discharges. In this paper, we report the observations of multiple density peaks in low magnetic field (<100 G) helicon discharges produced in the linear helicon plasma device [Barada et al., Rev. Sci. Instrum. 83, 063501 (2012)]. Experiments are carried out using argon gas with m = +1 right helical antenna operating at 13.56 MHz by varying the magnetic field from 0 G to 100 G. The plasma density varies with varying the magnetic field at constant input power and gas pressure and reaches to its peakmore » value at a magnetic field value of {approx}25 G. Another peak of smaller magnitude in density has been observed near 50 G. Measurement of amplitude and phase of the axial component of the wave using magnetic probes for two magnetic field values corresponding to the observed density peaks indicated the existence of radial modes. Measured parallel wave number together with the estimated perpendicular wave number suggests oblique mode propagation of helicon waves along the resonance cone boundary for these magnetic field values. Further, the observations of larger floating potential fluctuations measured with Langmuir probes at those magnetic field values indicate that near resonance cone boundary; these electrostatic fluctuations take energy from helicon wave and dump power to the plasma causing density peaks.« less

Linear and nonlinear instability in vertical counter-current laminar gas-liquid flows

NASA Astrophysics Data System (ADS)

Schmidt, Patrick; Ó Náraigh, Lennon; Lucquiaud, Mathieu; Valluri, Prashant

2016-04-01

We consider the genesis and dynamics of interfacial instability in vertical gas-liquid flows, using as a model the two-dimensional channel flow of a thin falling film sheared by counter-current gas. The methodology is linear stability theory (Orr-Sommerfeld analysis) together with direct numerical simulation of the two-phase flow in the case of nonlinear disturbances. We investigate the influence of two main flow parameters on the interfacial dynamics, namely the film thickness and pressure drop applied to drive the gas stream. To make contact with existing studies in the literature, the effect of various density contrasts is also examined. Energy budget analyses based on the Orr-Sommerfeld theory reveal various coexisting unstable modes (interfacial, shear, internal) in the case of high density contrasts, which results in mode coalescence and mode competition, but only one dynamically relevant unstable interfacial mode for low density contrast. A study of absolute and convective instability for low density contrast shows that the system is absolutely unstable for all but two narrow regions of the investigated parameter space. Direct numerical simulations of the same system (low density contrast) show that linear theory holds up remarkably well upon the onset of large-amplitude waves as well as the existence of weakly nonlinear waves. For high density contrasts, corresponding more closely to an air-water-type system, linear stability theory is also successful at determining the most-dominant features in the interfacial wave dynamics at early-to-intermediate times. Nevertheless, the short waves selected by the linear theory undergo secondary instability and the wave train is no longer regular but rather exhibits chaotic motion. The same linear stability theory predicts when the direction of travel of the waves changes — from downwards to upwards. We outline the practical implications of this change in terms of loading and flooding. The change in direction of the wave propagation is represented graphically in terms of a flow map based on the liquid and gas flow rates and the prediction carries over to the nonlinear regime with only a small deviation.

Linear and nonlinear instability in vertical counter-current laminar gas-liquid flows

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmidt, Patrick; Lucquiaud, Mathieu; Valluri, Prashant, E-mail: prashant.valluri@ed.ac.uk

We consider the genesis and dynamics of interfacial instability in vertical gas-liquid flows, using as a model the two-dimensional channel flow of a thin falling film sheared by counter-current gas. The methodology is linear stability theory (Orr-Sommerfeld analysis) together with direct numerical simulation of the two-phase flow in the case of nonlinear disturbances. We investigate the influence of two main flow parameters on the interfacial dynamics, namely the film thickness and pressure drop applied to drive the gas stream. To make contact with existing studies in the literature, the effect of various density contrasts is also examined. Energy budget analysesmore » based on the Orr-Sommerfeld theory reveal various coexisting unstable modes (interfacial, shear, internal) in the case of high density contrasts, which results in mode coalescence and mode competition, but only one dynamically relevant unstable interfacial mode for low density contrast. A study of absolute and convective instability for low density contrast shows that the system is absolutely unstable for all but two narrow regions of the investigated parameter space. Direct numerical simulations of the same system (low density contrast) show that linear theory holds up remarkably well upon the onset of large-amplitude waves as well as the existence of weakly nonlinear waves. For high density contrasts, corresponding more closely to an air-water-type system, linear stability theory is also successful at determining the most-dominant features in the interfacial wave dynamics at early-to-intermediate times. Nevertheless, the short waves selected by the linear theory undergo secondary instability and the wave train is no longer regular but rather exhibits chaotic motion. The same linear stability theory predicts when the direction of travel of the waves changes — from downwards to upwards. We outline the practical implications of this change in terms of loading and flooding. The change in direction of the wave propagation is represented graphically in terms of a flow map based on the liquid and gas flow rates and the prediction carries over to the nonlinear regime with only a small deviation.« less

Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

PubMed Central

Mansart, Barbara; Cottet, Mathieu J. G.; Penfold, Thomas J.; Dugdale, Stephen B.; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio

2012-01-01

The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898

Exploring the Chemical Link Between Local Ellipticals and Their High-Redshift Progenitors

NASA Technical Reports Server (NTRS)

Leja, Joel; Van Dokkum, Pieter G.; Momcheva, Ivelina; Brammer, Gabriel; Skelton, Rosalind E.; Whitaker, Katherine E.; Andrews, Brett H.; Franx, Marijn; Kriek, Mariska; Van Der Wel, Arjen;

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

NASA Astrophysics Data System (ADS)

Dahms, Rainer N.

2016-04-01

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized which determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.

Effect of Gas Pressure on Polarization of SOFC Cathode Prepared by Plasma Spray

NASA Astrophysics Data System (ADS)

Li, Cheng-Xin; Wang, Zhun-Zhun; Liu, Shuai; Li, Chang-Jiu

2013-06-01

A cermet-supported tubular SOFC was fabricated using thermal spray. The cell performance was investigated at temperatures from 750 to 900 °C and pressures from 0.1 to 0.5 MPa to examine the effect of operating gas pressure on the cell performance. The influence of gas pressure on the cathodic polarization was studied through the electrochemical impedance approach to examine the controlling electrochemical processes during cell operation. Results show that increasing the operating gas pressure improves the power output performance significantly. When the gas pressure is increased from 0.1 to 0.3 MPa, the maximum power density is increased by a factor of 32% at a temperature of 800 °C. The cathode polarization decreases significantly with the increase of the gas pressure. The electrochemical analysis shows that the main control processes of the cathode reaction are the oxygen species transfer at the three-phase boundary and oxygen diffusion on the surface or in the bulk of the cathode, which are enhanced with increasing gas pressure.

Shock initiated reactions of reactive multi-phase blast explosives

NASA Astrophysics Data System (ADS)

Wilson, Dennis; Granier, John; Johnson, Richard; Littrell, Donald

2017-01-01

This paper describes a new class of non-ideal explosive compositions made of perfluoropolyether (PFPE), nanoaluminum, and a micron-size, high mass density, reactive metal. Unlike high explosives, these compositions release energy via a fast self-oxidized combustion wave rather than a true self-sustaining detonation. Their reaction rates are shock dependent and they can be overdriven to change their energy release rate. These compositions are fuel rich and have an extended aerobic energy release phase. The term "reactive multiphase blast" refers to the post-dispersion blast behavior: multiphase in that there are a gas phase that imparts pressure and a solid (particulate) phase that imparts energy and momentum [1]; and reactive in that the hot metal particles react with atmospheric oxygen and the explosive gas products to give an extended pressure pulse. Tantalum-based RMBX formulations were tested in two spherical core-shell configurations - an RMBX shell exploded by a high explosive core, and an RMBX core imploded by a high explosive shell. The fireball and blast characteristics were compared to a C-4 baseline charge.

Supercritical fluid reverse micelle separation

DOEpatents

Fulton, John L.; Smith, Richard D.

1993-01-01

A method of separating solute material from a polar fluid in a first polar fluid phase is provided. The method comprises combining a polar fluid, a second fluid that is a gas at standard temperature and pressure and has a critical density, and a surfactant. The solute material is dissolved in the polar fluid to define the first polar fluid phase. The combined polar and second fluids, surfactant, and solute material dissolved in the polar fluid is maintained under near critical or supercritical temperature and pressure conditions such that the density of the second fluid exceeds the critical density thereof. In this way, a reverse micelle system defining a reverse micelle solvent is formed which comprises a continuous phase in the second fluid and a plurality of reverse micelles dispersed in the continuous phase. The solute material is dissolved in the polar fluid and is in chemical equilibrium with the reverse micelles. The first polar fluid phase and the continuous phase are immiscible. The reverse micelles each comprise a dynamic aggregate of surfactant molecules surrounding a core of the polar fluid. The reverse micelle solvent has a polar fluid-to-surfactant molar ratio W, which can vary over a range having a maximum ratio W.sub.o that determines the maximum size of the reverse micelles. The maximum ratio W.sub.o of the reverse micelle solvent is then varied, and the solute material from the first polar fluid phase is transported into the reverse micelles in the continuous phase at an extraction efficiency determined by the critical or supercritical conditions.

Supercritical fluid reverse micelle separation

DOEpatents

Fulton, J.L.; Smith, R.D.

1993-11-30

A method of separating solute material from a polar fluid in a first polar fluid phase is provided. The method comprises combining a polar fluid, a second fluid that is a gas at standard temperature and pressure and has a critical density, and a surfactant. The solute material is dissolved in the polar fluid to define the first polar fluid phase. The combined polar and second fluids, surfactant, and solute material dissolved in the polar fluid is maintained under near critical or supercritical temperature and pressure conditions such that the density of the second fluid exceeds the critical density thereof. In this way, a reverse micelle system defining a reverse micelle solvent is formed which comprises a continuous phase in the second fluid and a plurality of reverse micelles dispersed in the continuous phase. The solute material is dissolved in the polar fluid and is in chemical equilibrium with the reverse micelles. The first polar fluid phase and the continuous phase are immiscible. The reverse micelles each comprise a dynamic aggregate of surfactant molecules surrounding a core of the polar fluid. The reverse micelle solvent has a polar fluid-to-surfactant molar ratio W, which can vary over a range having a maximum ratio W[sub o] that determines the maximum size of the reverse micelles. The maximum ratio W[sub o] of the reverse micelle solvent is then varied, and the solute material from the first polar fluid phase is transported into the reverse micelles in the continuous phase at an extraction efficiency determined by the critical or supercritical conditions. 27 figures.

Discharge dynamics and plasma density recovery by on/off switches of additional gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Hyo-Chang, E-mail: lhc@kriss.re.kr; Department of Electrical Engineering, Hanyang University, 222 Wangsimni-ro, Seongdong-gu, Seoul 04763; Kwon, Deuk-Chul

2016-06-15

Measurement of the plasma density is investigated to study plasma dynamics by adding reactive gas (O{sub 2}) or rare gas (He) in Ar plasmas. When the O{sub 2} or He gas is added, plasma density is suddenly decreased, while the plasma density recovers slowly with gas off. It is found that the recovery time is strongly dependent on the gas flow rate, and it can be explained by effect of gas residence time. When the He gas is off in the Ar plasma, the plasma density is overshot compared to the case of the O{sub 2} gas pulsing due tomore » enhanced ionizations by metastable atoms. Analysis and calculation for correlation between the plasma density dynamics and the gas pulsing are also presented in detail.« less

Enhanced Densification of PM Steels by Liquid Phase Sintering with Boron-Containing Master Alloy

NASA Astrophysics Data System (ADS)

Vattur Sundaram, Maheswaran; Surreddi, Kumar Babu; Hryha, Eduard; Veiga, Angela; Berg, Sigurd; Castro, Fransisco; Nyborg, Lars

2018-01-01

Reaching high density in PM steels is important for high-performance applications. In this study, liquid phase sintering of PM steels by adding gas-atomized Ni-Mn-B master alloy was investigated for enhancing the density levels of Fe- and Mo- prealloyed steel powder compacts. The results indicated that liquid formation occurs in two stages, beginning with the master alloy melting (LP-1) below and eutectic phase formation (LP-2) above 1373 K (1100 °C). Mo and C addition revealed a significant influence on the LP-2 temperatures and hence on the final densification behavior and mechanical properties. Microstructural embrittlement occurs with the formation of continuous boride networks along the grain boundaries, and its severity increases with carbon addition, especially for 2.5 wt pct of master alloy content. Sintering behavior, along with liquid generation, microstructural characteristics, and mechanical testing revealed that the reduced master alloy content from 2.5 to 1.5 wt pct (reaching overall boron content from 0.2 to 0.12 wt pct) was necessary for obtaining good ductility with better mechanical properties. Sintering with Ni-Mn-B master alloy enables the sintering activation by liquid phase formation in two stages to attain high density in PM steels suitable for high-performance applications.

Collective many-body bounce in the breathing-mode oscillations of a Tonks-Girardeau gas

NASA Astrophysics Data System (ADS)

Atas, Y. Y.; Bouchoule, I.; Gangardt, D. M.; Kheruntsyan, K. V.

2017-10-01

We analyze the breathing-mode oscillations of a harmonically quenched Tonks-Giradeau (TG) gas using an exact finite-temperature dynamical theory. We predict a striking collective manifestation of impenetrability—a collective many-body bounce effect. The effect, although being invisible in the evolution of the in situ density profile of the gas, can be revealed through a nontrivial periodic narrowing of its momentum distribution, taking place at twice the rate of the fundamental breathing-mode frequency. We identify physical regimes for observing the many-body bounce and construct the respective nonequilibrium phase diagram as a function of the quench strength and the initial temperature of the gas. We also develop a finite-temperature hydrodynamic theory of the TG gas wherein the many-body bounce is explained by an increased thermodynamic pressure during the isentropic compression cycle, which acts as a potential barrier for the particles to bounce off.

Probing Gas Stripping with Resolved Star-Formation Maps of Virgo Filament Galaxies

NASA Astrophysics Data System (ADS)

Collova, Natasha

2018-01-01

We are conducting a multi-wavelength study of the gas in galaxies at a variety of positions in the cosmic web surrounding the Virgo cluster, one of the best studied regions of high density in the Universe. Galaxies are very likely pre-processed in filaments before falling into clusters, and our goal is to understand how galaxies are altered as they move through the cosmic web and enter the densest regions. We present spatially-resolved H-alpha imaging results from the KPNO 0.9-m and INT 2.54-m telescopes for a preliminary sample of 30 galaxies. We will combine the star-formation maps with observations of molecular and atomic gas to calculate gas consumption timescales, characterize multiple phases of the galactic gas, and look for signatures of environmentally-driven depletion. This work is supported in part by NSF grant AST-1716657.

Investigation of metal–dithiolate fold angle effects: Implications for molybdenum and tungsten enzymes

PubMed Central

Joshi, Hemant K.; Cooney, J. Jon A.; Inscore, Frank E.; Gruhn, Nadine E.; Lichtenberger, Dennis L.; Enemark, John H.

2003-01-01

Gas-phase photoelectron spectroscopy and density functional theory have been used to investigate the interactions between the sulfur π-orbitals of arene dithiolates and high-valent transition metals as minimum molecular models of the active site features of pyranopterin Mo/W enzymes. The compounds (Tp*)MoO(bdt) (compound 1), Cp2Mo(bdt) (compound 2), and Cp2Ti(bdt) (compound 3) [where Tp* is hydrotris(3,5-dimethyl-1-pyrazolyl)borate, bdt is 1,2-benzenedithiolate, and Cp is η5- cyclopentadienyl] provide access to three different electronic configurations of the metal, formally d1, d2, and d0, respectively. The gas-phase photoelectron spectra show that ionizations from occupied metal and sulfur based valence orbitals are more clearly observed in compounds 2 and 3 than in compound 1. The observed ionization energies and characters compare very well with those calculated by density functional theory. A “dithiolate-folding-effect” involving an interaction of the metal in-plane and sulfur-π orbitals is proposed to be a factor in the electron transfer reactions that regenerate the active sites of molybdenum and tungsten enzymes. PMID:12655066

Equations of state of detonation products: ammonia and methane

NASA Astrophysics Data System (ADS)

Lang, John; Dattelbaum, Dana; Goodwin, Peter; Garcia, Daniel; Coe, Joshua; Leiding, Jeffery; Gibson, Lloyd; Bartram, Brian

2015-06-01

Ammonia (NH3) and methane (CH4) are two principal product gases resulting from explosives detonation, and the decomposition of other organic materials under shockwave loading (such as foams). Accurate thermodynamic descriptions of these gases are important for understanding the detonation performance of high explosives. However, shock compression data often do not exist for molecular species in the dense gas phase, and are limited in the fluid phase. Here, we present equation of state measurements of elevated initial density ammonia and methane gases dynamically compressed in gas-gun driven plate impact experiments. Pressure and density of the shocked gases on the principal Hugoniot were determined from direct particle velocity and shock wave velocity measurements recorded using optical velocimetry (Photonic Doppler velocimetry (PDV) and VISAR (velocity interferometer system for any reflector)). Streak spectroscopy and 5-color pyrometry were further used to measure the emission from the shocked gases, from which the temperatures of the shocked gases were estimated. Up to 0.07 GPa, ammonia was not observed to ionize, with temperature remaining below 7000 K. These results provide quantitative measurements of the Hugoniot locus for improving equations of state models of detonation products.

Nonaligned carbon nanotubes anchored on porous alumina: formation, process modeling, gas-phase analysis, and field-emission properties.

PubMed

Lysenkov, Dmitry; Engstler, Jörg; Dangwal, Arti; Popp, Alexander; Müller, Günter; Schneider, Jörg J; Janardhanan, Vinod M; Deutschmann, Olaf; Strauch, Peter; Ebert, Volker; Wolfrum, Jürgen

2007-06-01

We have developed a chemical vapor deposition (CVD) process for the catalytic growth of carbon nanotubes (CNTs), anchored in a comose-type structure on top of porous alumina substrates. The mass-flow conditions of precursor and carrier gases and temperature distributions in the CVD reactor were studied by transient computational fluid dynamic simulation. Molecular-beam quadrupole mass spectroscopy (MB-QMS) has been used to analyze the gas phase during ferrocene CVD under reaction conditions (1073 K) in the boundary layer near the substrate. Field-emission (FE) properties of the nonaligned CNTs were measured for various coverages and pore diameters of the alumina. Samples with more dense CNT populations provided emitter-number densities up to 48,000 cm(-2) at an electric field of 6 V microm(-1). Samples with fewer but well-anchored CNTs in 22-nm pores yielded the highest current densities. Up to 83 mA cm(-2) at 7 V microm(-1) in dc mode and more than 200 mA cm(-2) at 11 V microm(-1) in pulsed diode operation have been achieved from a cathode size of 24 mm2.

Optimization of the sintering atmosphere for high-density hydroxyapatite–carbon nanotube composites

PubMed Central

White, Ashley A.; Kinloch, Ian A.; Windle, Alan H.; Best, Serena M.

2010-01-01

Hydroxyapatite–carbon nanotube (HA–CNT) composites have the potential for improved mechanical properties over HA for use in bone graft applications. Finding an appropriate sintering atmosphere for this composite presents a dilemma, as HA requires water in the sintering atmosphere to remain phase pure and well hydroxylated, yet CNTs oxidize at the high temperatures required for sintering. The purpose of this study was to optimize the atmosphere for sintering these composites. While the reaction between carbon and water to form carbon monoxide and hydrogen at high temperatures (known as the ‘water–gas reaction’) would seem to present a problem for sintering these composites, Le Chatelier's principle suggests this reaction can be suppressed by increasing the concentration of carbon monoxide and hydrogen relative to the concentration of carbon and water, so as to retain the CNTs and keep the HA's structure intact. Eight sintering atmospheres were investigated, including standard atmospheres (such as air and wet Ar), as well as atmospheres based on the water–gas reaction. It was found that sintering in an atmosphere of carbon monoxide and hydrogen, with a small amount of water added, resulted in an optimal combination of phase purity, hydroxylation, CNT retention and density. PMID:20573629

Chemistry of Protostellar Envelopes and Disks

NASA Astrophysics Data System (ADS)

Flores Rivera, Lizxandra; Terebey, Susan; Willacy, Karen

2018-06-01

Molecule formation is dynamic during the protostar collapse phase, driven by changes in temperature, density, and UV radiation as gas and dust flows from the envelope onto the forming protoplanetary disk. In this work, we compare physical models based on two different collapse solutions. We modeled the chemistry (created by Karen Willacy) for C18O to see how its abundance changes over time using as primary input parameters the temperature and density profile that were produced by the dust Radiative Transfer (MCRT) model called HOCHUNK3D from Whitney (2003). Given this model, we produce synthetic line emission maps from L1527 IRS to simulate the Class 0/I protostar L1527 IRS using RADMC3D code and compare them with previous observations from ALMA. High concentrations of gas phase molecules of C18O are found within the 20 AU in areas in the envelope that are close to the surface of the disk. In the outermost part of the disk surface, the C18O freezes out beyond 400 AU, showing a much reduced abundance where the temperature profile drops down below 25 K. In cold regions, the radiation field plays an important role in the chemistry.

Ultraviolet observations of the gas phase abundances in the diffuse clouds toward Zeta Ophiuchi at 3.5 kilometers per second resolution

NASA Technical Reports Server (NTRS)

Savage, Blair D.; Cardelli, Jason A.; Sofia, Ulysses J.

1992-01-01

Goddard High Resolution Spectrograph echelle mode measurements at 3.5 km/s resolution are presented for interstellar absorption produced by C II, O I, Mg I, Mg II, Al III, P II, Cr II, Mn II, Fe II, Ni II, Cu II, Zn II, Ga II, Ge II, and Kr I. The absorption line measurements are converted into representations of apparent column density per unit velocity in order to study the multicomponent nature of the absorption. The high spectral resolution of the measurements allows a comparative study of gas phase abundances for many species in the absorbing clouds near -27 and -15 km/s with a typical precision of about 0.05 dex. The matter absorbing near -27 km/s is situated in the local interstellar medium and has log N(H I) of about 19.74. This absorption provides information about the modest 'base' depletion associated with the lower density interstellar medium. The depletion results suggest that accretion processes are operating interstellar clouds that exhibit similar depletion efficiencies for some elements but much higher depletion efficiencies for others.

The keto-enol equilibrium and thermal conversion kinetics of 2- and 4-hydroxyacetophenone in the gas phase: a DFT study

NASA Astrophysics Data System (ADS)

Monascal, Yeljair; Gallardo, Eliana; Cartaya, Loriett; Maldonado, Alexis; Bentarcurt, Yenner; Chuchani, Gabriel

2018-01-01

Keto-enol tautomeric equilibrium and the mechanism of thermal conversion of 2- and 4-hydroxyacetophenone in gas phase have been studied by means of electronic structure calculations using density functional theory (DFT). A topological analysis of electron density evidence that the structure of keto and enol forms of 2-hydroxyacetophenone are stabilised by a relatively strong intramolecular hydrogen bond. 2- and 4-hydroxyacetophenone undergo deacetylation reactions yielding phenol and ketene. Two possible mechanisms are considered for these eliminations: the process takes place from the keto form (mechanism A), or occurs from the enolic form of the substrate (mechanism B). Quantum chemical calculations support the mechanism B, being found a good agreement with the experimental activation parameters. These results suggest that the rate-limiting step is the reaction of the enol through a concerted, non-synchronous, semi-polar, four-membered cyclic transition state (TS). The most advanced reaction coordinate in the TS is the rupture of O1...H1 bond, with an evolution in the order of 79.7%-80.9%. Theoretical results also suggest a three-step mechanism for the phenyl acetate formation from 2-hydroxyacetophenone.

Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction

DOE PAGES

Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul

2017-05-26

We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified, representing (in decreasing strength) elastic scattering, contributions of the electronic coherences created by nonadiabatic couplings in the avoided crossing regime, and inelastic scattering. The former probes the charge density and delivers direct information on the evolving molecular geometry. The latter two contributions are weaker and carry spatial information through the transition charge densities (off-diagonal elements of the charge-density operator). Furthermore, simulations are presented for the nonadiabatic harpooning process in the excitedmore » state of sodium fluoride.« less

Propellant Feed Subsystem for a 26 kW flight arcjet propulsion system

NASA Astrophysics Data System (ADS)

Vaughan, C. E.; Morris, J. P.

1993-06-01

The USAF arcjet ATTD program demanded the development of a low-cost ammonia Propellant Feed Subsystem (PFS). A flow rate of 240 +/- 5 mg/sec during a total of ten 15-min ammonia outflows was required for the flight mission. The precision of the flow tolerance required a departure from the design of previous ammonia propellant feed systems. Since a propellant management device was not used, thermocapillary forces were explored as a means to limit outflow of liquid phase ammonia. A high energy density feedline heater with an internal wick was developed to guarantee that only gas phase propellant would reach the arcjet. A digital control algorithm was developed to implement bang-bang control of mass flow rate metered by a sonic venturi. Development tests of this system have been completed. The system is capable of continuous gas phase outflows regardless of orientation. Integrated tests with the arcjet and power conditioning unit have also been successfully completed.

IRMPD Spectroscopy Sheds New (Infrared) Light on the Sulfate Pattern of Carbohydrates.

PubMed

Schindler, B; Barnes, L; Gray, C J; Chambert, S; Flitsch, S L; Oomens, J; Daniel, R; Allouche, A R; Compagnon, I

2017-03-16

IR spectroscopy of gas-phase ions is proposed to resolve positional isomers of sulfated carbohydrates. Mass spectrometric fingerprints and gas-phase vibrational spectra in the near and mid-IR regions were obtained for sulfated monosaccharides, yielding unambiguous signatures of sulfated isomers. We report the first systematic exploration of the biologically relevant but notoriously challenging deprotonated state in the near IR region. Remarkably, anions displayed very atypical vibrational profiles, which challenge the well-established DFT (Density Functionnal Theory) modeling. The proposed approach was used to elucidate the sulfate patterns in glycosaminoglycans, a ubiquitous class of mammalian carbohydrates, which is regarded as a major challenge in carbohydrate structural analysis. Isomeric glycosaminoglycan disaccharides from heparin and chondroitin sources were resolved, highlighting the potential of infrared multiple photon dissociation spectroscopy as a novel structural tool for carbohydrates.

Electronic energy level alignment at metal-molecule interfaces with a GW approach

NASA Astrophysics Data System (ADS)

Tamblyn, Isaac; Darancet, Pierre; Quek, Su Ying; Bonev, Stanimir A.; Neaton, Jeffrey B.

2011-11-01

Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct comparison with photoemission data, we show that a conventional G0W0 approach can underestimate the energy of the adsorbed molecular resonance relative to the Au Fermi level by up to 0.8 eV. The source of this discrepancy is twofold: a 0.7 eV underestimate of the gas phase ionization energy (IE), and a 0.2 eV overestimate of the Au work function. Refinements to self-energy calculations within the GW framework that account for deviations in both the Au work function and BDA gas-phase IE can result in an interfacial electronic level alignment in quantitative agreement with experiment.

INFRARED MULTIPLE-PHOTON PHOTODISSOCIATION OF GAS-PHASE GROUP II METAL-NITRATE ANIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jos Oomens; Linda Myers; Ryan Dain

2008-06-01

Infrared spectra of gas-phase metal-nitrate anions M(NO3)3-, where M=Mg2+, Ca2+, Sr2+ and Ba2+, were recorded by infrared multiple photon dissociation (IRMPD) spectroscopy. Photodissociation of each of the precursors produces NO3- through the elimination of a neutral M(NO3)2 unit. An absorption pattern characteristic of metal nitrates is observed in the IRMPD spectra, including the symmetric and antisymmetric NO3 stretches. The latter is split into high and low frequency components as a result of perturbation of the nitrate symmetry by complexation to the metal ion, and the magnitude of the splitting decreases following the trend Mg2+ > Ca2+ > Sr2+ ? Ba2+.more » The experimental spectra are in good general agreement with those obtained from density functional theory calculations.« less

Method for detecting trace impurities in gases

DOEpatents

Freund, Samuel M.; Maier, II, William B.; Holland, Redus F.; Beattie, Willard H.

1981-01-01

A technique for considerably improving the sensitivity and specificity of infrared spectrometry as applied to quantitative determination of trace impurities in various carrier or solvent gases is presented. A gas to be examined for impurities is liquefied and infrared absorption spectra of the liquid are obtained. Spectral simplification and number densities of impurities in the optical path are substantially higher than are obtainable in similar gas-phase analyses. Carbon dioxide impurity (.about.2 ppm) present in commercial Xe and ppm levels of Freon 12 and vinyl chloride added to liquefied air are used to illustrate the method.

Method for detecting trace impurities in gases

DOEpatents

Freund, S.M.; Maier, W.B. II; Holland, R.F.; Beattie, W.H.

A technique for considerably improving the sensitivity and specificity of infrared spectrometry as applied to quantitative determination of trace impurities in various carrier or solvent gases is presented. A gas to be examined for impurities is liquefied and infrared absorption spectra of the liquid are obtained. Spectral simplification and number densities of impurities in the optical path are substantially higher than are obtainable in similar gas-phase analyses. Carbon dioxide impurity (approx. 2 ppM) present in commercial Xe and ppM levels of Freon 12 and vinyl chloride added to liquefied air are used to illustrate the method.

Non-equilibrium scale invariance and shortcuts to adiabaticity in a one-dimensional Bose gas

PubMed Central

Rohringer, W.; Fischer, D.; Steiner, F.; Mazets, I. E.; Schmiedmayer, J.; Trupke, M.

2015-01-01

We present experimental evidence for scale invariant behaviour of the excitation spectrum in phase-fluctuating quasi-1d Bose gases after a rapid change of the external trapping potential. Probing density correlations in free expansion, we find that the temperature of an initial thermal state scales with the spatial extension of the cloud as predicted by a model based on adiabatic rescaling of initial eigenmodes with conserved quasiparticle occupation numbers. Based on this result, we demonstrate that shortcuts to adiabaticity for the rapid expansion or compression of the gas do not induce additional heating. PMID:25867640

Theoretical study on the adsorption and relative stability of conformers of L-ascorbic acid on γ - alumina (100) surface

NASA Astrophysics Data System (ADS)

Mozaffari Majd, M.; Dabbagh, H. A.; Farrokhpour, H.; Najafi Chermahini, A.

2017-11-01

The adsorption energies (Eads) and relative stabilities of selected conformers of the most stable tautomer of L-ascorbic acid (vitamin C) on the dehydroxylated γ-alumina (100) surface were calculated in both gas phase and solvent (water) using the density functional theory (DFT) method. The selected conformers were related to the different rotational angles of OH groups of L-ascorbic acid. The conformational analysis of bare tautomer in both gas and water showed that the conformer No.20 (conf. 20) and 13 (conf. 13) with the dihedral angles of H15sbnd O10sbnd C11sbnd C9 (-73°) and H20sbnd O19sbnd C9sbnd C11 (-135°) were the most stable and unstable conformers, respectively. The performed calculations in the presence of surface showed that the interaction of the conformers with the surface changes their relative stabilities and structures in both gas phase and water. The Ead of each conformer was calculated and it was determined that conf. 8 and conf. 16 have the highest value of Ead in the gas phase (-62.56 kcal/mol) and water (-54.44 kcal/mol), respectively. The optimized structure of each conformer on the surface and the number of hydrogen bonds between it and surface along with their bond lengths were determined.

Body density and diving gas volume of the northern bottlenose whale (Hyperoodon ampullatus).

PubMed

Miller, Patrick; Narazaki, Tomoko; Isojunno, Saana; Aoki, Kagari; Smout, Sophie; Sato, Katsufumi

2016-08-15

Diving lung volume and tissue density, reflecting lipid store volume, are important physiological parameters that have only been estimated for a few breath-hold diving species. We fitted 12 northern bottlenose whales with data loggers that recorded depth, 3-axis acceleration and speed either with a fly-wheel or from change of depth corrected by pitch angle. We fitted measured values of the change in speed during 5 s descent and ascent glides to a hydrodynamic model of drag and buoyancy forces using a Bayesian estimation framework. The resulting estimate of diving gas volume was 27.4±4.2 (95% credible interval, CI) ml kg(-1), closely matching the measured lung capacity of the species. Dive-by-dive variation in gas volume did not correlate with dive depth or duration. Estimated body densities of individuals ranged from 1028.4 to 1033.9 kg m(-3) at the sea surface, indicating overall negative tissue buoyancy of this species in seawater. Body density estimates were highly precise with ±95% CI ranging from 0.1 to 0.4 kg m(-3), which would equate to a precision of <0.5% of lipid content based upon extrapolation from the elephant seal. Six whales tagged near Jan Mayen (Norway, 71°N) had lower body density and were closer to neutral buoyancy than six whales tagged in the Gully (Nova Scotia, Canada, 44°N), a difference that was consistent with the amount of gliding observed during ascent versus descent phases in these animals. Implementation of this approach using longer-duration tags could be used to track longitudinal changes in body density and lipid store body condition of free-ranging cetaceans. © 2016. Published by The Company of Biologists Ltd.

Body density and diving gas volume of the northern bottlenose whale (Hyperoodon ampullatus)

PubMed Central

Miller, Patrick; Narazaki, Tomoko; Isojunno, Saana; Aoki, Kagari; Smout, Sophie; Sato, Katsufumi

2016-01-01

ABSTRACT Diving lung volume and tissue density, reflecting lipid store volume, are important physiological parameters that have only been estimated for a few breath-hold diving species. We fitted 12 northern bottlenose whales with data loggers that recorded depth, 3-axis acceleration and speed either with a fly-wheel or from change of depth corrected by pitch angle. We fitted measured values of the change in speed during 5 s descent and ascent glides to a hydrodynamic model of drag and buoyancy forces using a Bayesian estimation framework. The resulting estimate of diving gas volume was 27.4±4.2 (95% credible interval, CI) ml kg−1, closely matching the measured lung capacity of the species. Dive-by-dive variation in gas volume did not correlate with dive depth or duration. Estimated body densities of individuals ranged from 1028.4 to 1033.9 kg m−3 at the sea surface, indicating overall negative tissue buoyancy of this species in seawater. Body density estimates were highly precise with ±95% CI ranging from 0.1 to 0.4 kg m−3, which would equate to a precision of <0.5% of lipid content based upon extrapolation from the elephant seal. Six whales tagged near Jan Mayen (Norway, 71°N) had lower body density and were closer to neutral buoyancy than six whales tagged in the Gully (Nova Scotia, Canada, 44°N), a difference that was consistent with the amount of gliding observed during ascent versus descent phases in these animals. Implementation of this approach using longer-duration tags could be used to track longitudinal changes in body density and lipid store body condition of free-ranging cetaceans. PMID:27296044

Dynamic least-squares kernel density modeling of Fokker-Planck equations with application to neural population.

PubMed

Shotorban, Babak

2010-04-01

The dynamic least-squares kernel density (LSQKD) model [C. Pantano and B. Shotorban, Phys. Rev. E 76, 066705 (2007)] is used to solve the Fokker-Planck equations. In this model the probability density function (PDF) is approximated by a linear combination of basis functions with unknown parameters whose governing equations are determined by a global least-squares approximation of the PDF in the phase space. In this work basis functions are set to be Gaussian for which the mean, variance, and covariances are governed by a set of partial differential equations (PDEs) or ordinary differential equations (ODEs) depending on what phase-space variables are approximated by Gaussian functions. Three sample problems of univariate double-well potential, bivariate bistable neurodynamical system [G. Deco and D. Martí, Phys. Rev. E 75, 031913 (2007)], and bivariate Brownian particles in a nonuniform gas are studied. The LSQKD is verified for these problems as its results are compared against the results of the method of characteristics in nondiffusive cases and the stochastic particle method in diffusive cases. For the double-well potential problem it is observed that for low to moderate diffusivity the dynamic LSQKD well predicts the stationary PDF for which there is an exact solution. A similar observation is made for the bistable neurodynamical system. In both these problems least-squares approximation is made on all phase-space variables resulting in a set of ODEs with time as the independent variable for the Gaussian function parameters. In the problem of Brownian particles in a nonuniform gas, this approximation is made only for the particle velocity variable leading to a set of PDEs with time and particle position as independent variables. Solving these PDEs, a very good performance by LSQKD is observed for a wide range of diffusivities.

Effect of settling particles on the stability of a particle-laden flow in a vertical plane channel

NASA Astrophysics Data System (ADS)

Boronin, S. A.; Osiptsov, A. N.

2018-03-01

The stability of a viscous particle-laden flow in a vertical plane channel in the presence of the gravity force is studied. The flow is described using a two-fluid "dusty-gas" model with negligibly small volume fraction of fines and two-way coupling of the phases. Two different profiles of the particle number density in the main flow are considered: homogeneous and non-homogeneous in the form of two layers symmetric about the channel axis. The novel element of the linear-stability problem formulation is a particle velocity slip in the main flow caused by the gravity-induced settling of the dispersed phase. The eigenvalue problem for a linearized system of governing equations is solved using the orthonormalization and QZ algorithms. For a uniform particle number density distribution, it is found that there exists a domain in the plane of Froude and Stokes numbers, in which the two-phase flow in a vertical channel is stable for an arbitrary Reynolds number. This stability domain corresponds to relatively small-inertia particles and large velocity-slip in the main flow. In contrast to the flow with a uniform particle number density distribution, the stratified dusty-gas flow in a vertical channel is unstable over a wide range of governing parameters. The instability at small Reynolds numbers is determined by the gravitational mode characterized by small wavenumbers (long-wave instability), while at larger Reynolds numbers the instability is dominated by the shear mode with the time-amplification factor larger than that of the gravitational mode. The results of the study can be used for optimization of a large number of technological processes, including those in riser reactors, pneumatic conveying in pipeline systems, hydraulic fracturing, and well cementing.

Gas-phase evolution of Ar/H2O and Ar/CH4 dielectric barrier discharge plasmas

NASA Astrophysics Data System (ADS)

Barni, Ruggero; Riccardi, Claudia

2018-04-01

We present some experimental results of an investigation aimed to hydrogen production with atmospheric pressure plasmas, based on the use of dielectric barrier discharges, fed with a high-voltage alternating signal at frequency 30-50 kHz, in mixtures of methane or water vapor diluted in argon. The plasma gas-phase of the discharge was investigated by means of optical and electrical diagnostics. The emission spectra of the discharges was measured with a wide band spectrometer and a photosensor module, based on a photomultiplier tube. A Rogowski coil allowed to measure the electric current flowing into the circuit and a high voltage probe was employed for evaluating the voltage at the electrodes. The analysis of the signals of voltage and current shows the presence of microdischarges between the electrodes in two alternating phases during the period of oscillation of the applied voltage. The hydrogen concentration in the gaseous mixture was measured too. Besides this experimental campaign, we present also results from a numerical modeling of chemical kinetics in the gas-phase of Ar/H2O and Ar/CH4 plasmas. The simulations were conducted under conditions of single discharge to study the evolution of the system and of fixed frequency repeated discharging. In particular in Ar/H2O mixtures we could study the evolution from early atomic dissociation in the discharge, to longer time scales, when chemical reactions take place producing an increase of the density of species such as OH, H2O2 and subsequently of H and H2. The results of numerical simulations provide some insights into the evolution happening in the plasma gas-phase during the hydrogen reforming process.

Momentum distribution of the uniform electron gas: Improved parametrization and exact limits of the cumulant expansion

NASA Astrophysics Data System (ADS)

Gori-Giorgi, Paola; Ziesche, Paul

2002-12-01

The momentum distribution of the unpolarized uniform electron gas in its Fermi-liquid regime, n(k,rs), with the momenta k measured in units of the Fermi wave number kF and with the density parameter rs, is constructed with the help of the convex Kulik function G(x). It is assumed that n(0,rs),n(1±,rs), the on-top pair density g(0,rs), and the kinetic energy t(rs) are known (respectively, from accurate calculations for rs=1,…,5, from the solution of the Overhauser model, and from quantum Monte Carlo calculations via the virial theorem). Information from the high- and the low-density limit, corresponding to the random-phase approximation and to the Wigner crystal limit, is used. The result is an accurate parametrization of n(k,rs), which fulfills most of the known exact constraints. It is in agreement with the effective-potential calculations of Takada and Yasuhara [Phys. Rev. B 44, 7879 (1991)], is compatible with quantum Monte Carlo data, and is valid in the density range rs≲12. The corresponding cumulant expansions of the pair density and of the static structure factor are discussed, and some exact limits are derived.

MAGNETIZED ACCRETION AND DEAD ZONES IN PROTOSTELLAR DISKS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dzyurkevich, Natalia; Henning, Thomas; Turner, Neal J.

The edges of magnetically dead zones in protostellar disks have been proposed as locations where density bumps may arise, trapping planetesimals and helping form planets. Magneto-rotational turbulence in magnetically active zones provides both accretion of gas on the star and transport of mass to the dead zone. We investigate the location of the magnetically active regions in a protostellar disk around a solar-type star, varying the disk temperature, surface density profile, and dust-to-gas ratio. We also consider stellar masses between 0.4 and 2 M{sub Sun }, with corresponding adjustments in the disk mass and temperature. The dead zone's size andmore » shape are found using the Elsasser number criterion with conductivities including the contributions from ions, electrons, and charged fractal dust aggregates. The charged species' abundances are found using the approach proposed by Okuzumi. The dead zone is in most cases defined by the ambipolar diffusion. In our maps, the dead zone takes a variety of shapes, including a fish tail pointing away from the star and islands located on and off the midplane. The corresponding accretion rates vary with radius, indicating locations where the surface density will increase over time, and others where it will decrease. We show that density bumps do not readily grow near the dead zone's outer edge, independently of the disk parameters and the dust properties. Instead, the accretion rate peaks at the radius where the gas-phase metals freeze out. This could lead to clearing a valley in the surface density, and to a trap for pebbles located just outside the metal freezeout line.« less

Distribution of Fe atom density in a dc magnetron sputtering plasma source measured by laser-induced fluorescence imaging spectroscopy

NASA Astrophysics Data System (ADS)

Shibagaki, K.; Nafarizal, N.; Sasaki, K.; Toyoda, H.; Iwata, S.; Kato, T.; Tsunashima, S.; Sugai, H.

2003-10-01

Magnetron sputtering discharge is widely used as an efficient method for thin film fabrication. In order to achieve the optimized fabrication, understanding of the kinetics in plasmas is essential. In the present work, we measured the density distribution of sputtered Fe atoms using laser-induced fluorescence imaging spectroscopy. A dc magnetron plasma source with a Fe target was used. An area of 20 × 2 mm in front of the target was irradiated by a tunable laser beam having a planar shape. The picture of laser-induced fluorescence on the laser beam was taken using an ICCD camera. In this way, we obtained the two-dimensional image of the Fe atom density. As a result, it has been found that the Fe atom density observed at a distance of several centimeters from the target is higher than that adjacent to the target, when the Ar gas pressure was relatively high. It is suggested from this result that some gas-phase production processes of Fe atoms are available in the plasma. This work has been performed under the 21st Century COE Program by the Ministry of Education, Culture, Sports, Science and Technology in Japan.

Two-phase thermodynamic model for computing entropies of liquids reanalyzed

NASA Astrophysics Data System (ADS)

Sun, Tao; Xian, Jiawei; Zhang, Huai; Zhang, Zhigang; Zhang, Yigang

2017-11-01

The two-phase thermodynamic (2PT) model [S.-T. Lin et al., J. Chem. Phys. 119, 11792-11805 (2003)] provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics. In this model, the vibrational density of states (VDoS) of a liquid is decomposed into a diffusive gas-like component and a vibrational solid-like component. By treating the diffusive component as hard sphere (HS) gas and the vibrational component as harmonic oscillators, the ionic entropy of the liquid is determined. Here we examine three issues crucial for practical implementations of the 2PT model: (i) the mismatch between the VDoS of the liquid system and that of the HS gas; (ii) the excess entropy of the HS gas; (iii) the partition of the gas-like and solid-like components. Some of these issues have not been addressed before, yet they profoundly change the entropy predicted from the model. Based on these findings, a revised 2PT formalism is proposed and successfully tested in systems with Lennard-Jones potentials as well as many-atom potentials of liquid metals. Aside from being capable of performing quick entropy estimations for a wide range of systems, the formalism also supports fine-tuning to accurately determine entropies at specific thermal states.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cai Xiaoming; Chen Shu; Wang Yupeng

The superfluid-to-Anderson-insulator transition of a strongly repulsive Bose gas is studied in a one-dimensional incommensurate optical lattice. In the hard-core limit, the Bose-Fermi mapping allows us to deal with the system using the exact numerical method. Based on the Aubry-Andre model, we exploit the phase transition of the hard-core boson system from the superfluid phase with all single-particle states extended to the Bose-glass phase with all the single-particle states being Anderson localized as the strength of the incommensurate potential increases relative to the hopping amplitude. We evaluate the superfluid fraction, one-particle density matrices, momentum distributions, the natural orbitals, and theirmore » occupations. All of these quantities show that there exists a superfluid-to-insulator phase transition in the system.« less

Chaoticity parameter λ in two-pion interferometry in an expanding boson gas model

DOE PAGES

Liu, Jie; Ru, Peng; Zhang, Wei-Ning; ...

2014-10-15

We investigate the chaoticity parameter λ in two-pion interferometry in an expanding boson gas model. The degree of Bose-Einstein condensation of identical pions, density distributions, and Hanbury-Brown-Twiss (HBT) correlation functions are calculated for the expanding gas within the mean-field description with a harmonic oscillator potential. The results indicate that a sources with thousands of identical pions may exhibit a degree of Bose-Einstein condensation at the temperatures during the hadronic phase in relativistic heavy-ion collisions. This finite condensation may decrease the chaoticity parameter λ in the two-pion interferometry measurements at low pion pair momenta, but influence only slightly the λ valuemore » at high pion pair momentum.« less

Transient heat transfer in viscous rarefied gas between concentric cylinders. Effect of curvature

NASA Astrophysics Data System (ADS)

Gospodinov, P.; Roussinov, V.; Dankov, D.

2015-10-01

The thermoacoustic waves arising in cylindrical or planar Couette rarefied gas flow between rotating cylinders is studied in the cases of suddenly cylinder (active) wall velocity direction turn on. An unlimited increase in the radius of the inner cylinder flow can be interpreted as Couette flow between the two flat plates. Based on the developed in previous publications Navier-Stockes-Fourier (NSF) model and Direct Simulation Monte Carlo (DSMC) method and their numerical solutions, are considered transient processes in the gas phase. Macroscopic flow characteristics (velocity, density, temperature) are received. The cylindrical flow cases for fixed velocity and temperature of the both walls are considered. The curvature effects over the wave's distribution and attenuation are studied numerically.

Longitudinal analysis of the group A Streptococcus transcriptome in experimental pharyngitis in cynomolgus macaques.

PubMed

Virtaneva, Kimmo; Porcella, Stephen F; Graham, Morag R; Ireland, Robin M; Johnson, Claire A; Ricklefs, Stacy M; Babar, Imran; Parkins, Larye D; Romero, Romina A; Corn, G Judson; Gardner, Don J; Bailey, John R; Parnell, Michael J; Musser, James M

2005-06-21

Identification of the genetic events that contribute to host-pathogen interactions is important for understanding the natural history of infectious diseases and developing therapeutics. Transcriptome studies conducted on pathogens have been central to this goal in recent years. However, most of these investigations have focused on specific end points or disease phases, rather than analysis of the entire time course of infection. To gain a more complete understanding of how bacterial gene expression changes over time in a primate host, the transcriptome of group A Streptococcus (GAS) was analyzed during an 86-day infection protocol in 20 cynomolgus macaques with experimental pharyngitis. The study used 260 custom Affymetrix (Santa Clara, CA) chips, and data were confirmed by TaqMan analysis. Colonization, acute, and asymptomatic phases of disease were identified. Successful colonization and severe inflammation were significantly correlated with an early onset of superantigen gene expression. The differential expression of two-component regulators covR and spy0680 (M1_spy0874) was significantly associated with GAS colony-forming units, inflammation, and phases of disease. Prophage virulence gene expression and prophage induction occurred predominantly during high pathogen cell densities and acute inflammation. We discovered that temporal changes in the GAS transcriptome were integrally linked to the phase of clinical disease and host-defense response. Knowledge of the gene expression patterns characterizing each phase of pathogen-host interaction provides avenues for targeted investigation of proven and putative virulence factors and genes of unknown function and will assist vaccine research.

Study on the effect of hydrogen addition on the variation of plasma parameters of argon-oxygen magnetron glow discharge for synthesis of TiO{sub 2} films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saikia, Partha, E-mail: partha.008@gmail.com; Institute of Physics, Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna 4860, Santiago; Saikia, Bipul Kumar

2016-04-15

We report the effect of hydrogen addition on plasma parameters of argon-oxygen magnetron glow discharge plasma in the synthesis of H-doped TiO{sub 2} films. The parameters of the hydrogen-added Ar/O{sub 2} plasma influence the properties and the structural phases of the deposited TiO{sub 2} film. Therefore, the variation of plasma parameters such as electron temperature (T{sub e}), electron density (n{sub e}), ion density (n{sub i}), degree of ionization of Ar and degree of dissociation of H{sub 2} as a function of hydrogen content in the discharge is studied. Langmuir probe and Optical emission spectroscopy are used to characterize the plasma.more » On the basis of the different reactions in the gas phase of the magnetron discharge, the variation of plasma parameters and sputtering rate are explained. It is observed that the electron and heavy ion density decline with gradual addition of hydrogen in the discharge. Hydrogen addition significantly changes the degree of ionization of Ar which influences the structural phases of the TiO{sub 2} film.« less

In vivo droplet vaporization for occlusion therapy and phase aberration correction.

PubMed

Kripfgans, Oliver D; Fowlkes, J Brian; Woydt, Michael; Eldevik, Odd P; Carson, Paul L

2002-06-01

The objective was to determine whether a transpulmonary droplet emulsion (90%, <6 microm diameter) could be used to form large gas bubbles (>30 microm) temporarily in vivo. Such bubbles could occlude a targeted capillary bed when used in a large number density. Alternatively, for a very sparse population of droplets, the resulting gas bubbles could serve as point beacons for phase aberration corrections in ultrasonic imaging. Gas bubbles can be made in vivo by acoustic droplet vaporization (ADV) of injected, superheated, dodecafluoropentane droplets. Droplets vaporize in an acoustic field whose peak rarefactional pressure exceeds a well-defined threshold. In this new work, it has been found that intraarterial and intravenous injections can be used to introduce the emulsion into the blood stream for subsequent ADV (B- and M-mode on a clinical scanner) in situ. Intravenous administration results in a lower gas bubble yield, possibly because of filtering in the lung, dilution in the blood volume, or other circulatory effects. Results show that for occlusion purposes, a reduction in regional blood flow of 34% can be achieved. Individual point beacons with a +24 dB backscatter amplitude relative to white matter were created by intravenous injection and ADV.

Seeds of Life in Space (SOLIS). II. Formamide in protostellar shocks: Evidence for gas-phase formation

NASA Astrophysics Data System (ADS)

Codella, C.; Ceccarelli, C.; Caselli, P.; Balucani, N.; Barone, V.; Fontani, F.; Lefloch, B.; Podio, L.; Viti, S.; Feng, S.; Bachiller, R.; Bianchi, E.; Dulieu, F.; Jiménez-Serra, I.; Holdship, J.; Neri, R.; Pineda, J. E.; Pon, A.; Sims, I.; Spezzano, S.; Vasyunin, A. I.; Alves, F.; Bizzocchi, L.; Bottinelli, S.; Caux, E.; Chacón-Tanarro, A.; Choudhury, R.; Coutens, A.; Favre, C.; Hily-Blant, P.; Kahane, C.; Jaber Al-Edhari, A.; Laas, J.; López-Sepulcre, A.; Ospina, J.; Oya, Y.; Punanova, A.; Puzzarini, C.; Quenard, D.; Rimola, A.; Sakai, N.; Skouteris, D.; Taquet, V.; Testi, L.; Theulé, P.; Ugliengo, P.; Vastel, C.; Vazart, F.; Wiesenfeld, L.; Yamamoto, S.

2017-09-01

Context. Modern versions of the Miller-Urey experiment claim that formamide (NH2CHO) could be the starting point for the formation of metabolic and genetic macromolecules. Intriguingly, formamide is indeed observed in regions forming solar-type stars and in external galaxies. Aims: How NH2CHO is formed has been a puzzle for decades: our goal is to contribute to the hotly debated question of whether formamide is mostly formed via gas-phase or grain surface chemistry. Methods: We used the NOrthern Extended Millimeter Array (NOEMA) interferometer to image NH2CHO towards the L1157-B1 blue-shifted shock, a well-known interstellar laboratory, to study how the components of dust mantles and cores released into the gas phase triggers the formation of formamide. Results: We report the first spatially resolved image (size 9″, 2300 AU) of formamide emission in a shocked region around a Sun-like protostar: the line profiles are blueshifted and have a FWHM ≃ 5 km s-1. A column density of NNH2CHO = 8 × 1012 cm-1 and an abundance, with respect to H-nuclei, of 4 × 10-9 are derived. We show a spatial segregation of formamide with respect to other organic species. Our observations, coupled with a chemical modelling analysis, indicate that the formamide observed in L1157-B1 is formed by a gas-phase chemical process and not on grain surfaces as previously suggested. Conclusions: The Seeds of Life in Space (SOLIS) interferometric observations of formamide provide direct evidence that this potentially crucial brick of life is efficiently formed in the gas phase around Sun-like protostars. The reduced datacube is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/605/L3

Gas-Grain Models for Interstellar Anion Chemistry

NASA Technical Reports Server (NTRS)

Cordiner, M. A.; Charnely, S. B.

2012-01-01

Long-chain hydrocarbon anions C(sub n) H(-) (n = 4, 6, 8) have recently been found to be abundant in a variety of interstellar clouds. In order to explain their large abundances in the denser (prestellar/protostellar) environments, new chemical models are constructed that include gas-grain interactions. Models including accretion of gas-phase species onto dust grains and cosmic-ray-induced desorption of atoms are able to reproduce the observed anion-to-neutral ratios, as well as the absolute abundances of anionic and neutral carbon chains, with a reasonable degree of accuracy. Due to their destructive effects, the depletion of oxygen atoms onto dust results in substantially greater polyyne and anion abundances in high-density gas (with n(sub H2) approx > / cubic cm). The large abundances of carbon-chain-bearing species observed in the envelopes of protostars such as L1527 can thus be explained without the need for warm carbon-chain chemistry. The C6H(-) anion-to-neutral ratio is found to be most sensitive to the atomic O and H abundances and the electron density. Therefore, as a core evolves, falling atomic abundances and rising electron densities are found to result in increasing anion-to-neutral ratios. Inclusion of cosmic-ray desorption of atoms in high-density models delays freeze-out, which results in a more temporally stable anion-to-neutral ratio, in better agreement with observations. Our models include reactions between oxygen atoms and carbon-chain anions to produce carbon-chain-oxide species C6O, C7O, HC6O, and HC7O, the abundances of which depend on the assumed branching ratios for associative electron detachment

Viscous and gravitational fingering in multiphase compositional and compressible flow

NASA Astrophysics Data System (ADS)

Moortgat, Joachim

2016-03-01

Viscous and gravitational fingering refer to flow instabilities in porous media that are triggered by adverse mobility or density ratios, respectively. These instabilities have been studied extensively in the past for (1) single-phase flow (e.g., contaminant transport in groundwater, first-contact-miscible displacement of oil by gas in hydrocarbon production), and (2) multi-phase immiscible and incompressible flow (e.g., water-alternating-gas (WAG) injection in oil reservoirs). Fingering in multiphase compositional and compressible flow has received much less attention, perhaps due to its high computational complexity. However, many important subsurface processes involve multiple phases that exchange species. Examples are carbon sequestration in saline aquifers and enhanced oil recovery (EOR) by gas or WAG injection below the minimum miscibility pressure. In multiphase flow, relative permeabilities affect the mobility contrast for a given viscosity ratio. Phase behavior can also change local fluid properties, which can either enhance or mitigate viscous and gravitational instabilities. This work presents a detailed study of fingering behavior in compositional multiphase flow in two and three dimensions and considers the effects of (1) Fickian diffusion, (2) mechanical dispersion, (3) flow rates, (4) domain size and geometry, (5) formation heterogeneities, (6) gravity, and (7) relative permeabilities. Results show that fingering in compositional multiphase flow is profoundly different from miscible conditions and upscaling techniques used for the latter case are unlikely to be generalizable to the former.

A survey with Copernicus of interstellar O VI absorption

NASA Technical Reports Server (NTRS)

Jenkins, E. B.; Meloy, D. A.

1974-01-01

The presence of broad, shallow absorptions caused by O VI ions were revealed from UV spectra observations recorded by the Copernicus satellite for thirty-two stars. A table lists survey data on the stars observed for which values of the O VI column densities or their upper limits are extracted. Interstellar rather than circumstellar origin is evident from observation of the lack of correspondence between radical velocities of the stars and those of the O VI profiles. The presence of a low-density high-temperature phase of interstellar gas produced by supernova explosions is suggested.

Numerical modelling of biomass combustion: Solid conversion processes in a fixed bed furnace

NASA Astrophysics Data System (ADS)

Karim, Md. Rezwanul; Naser, Jamal

2017-06-01

Increasing demand for energy and rising concerns over global warming has urged the use of renewable energy sources to carry a sustainable development of the world. Bio mass is a renewable energy which has become an important fuel to produce thermal energy or electricity. It is an eco-friendly source of energy as it reduces carbon dioxide emissions. Combustion of solid biomass is a complex phenomenon due to its large varieties and physical structures. Among various systems, fixed bed combustion is the most commonly used technique for thermal conversion of solid biomass. But inadequate knowledge on complex solid conversion processes has limited the development of such combustion system. Numerical modelling of this combustion system has some advantages over experimental analysis. Many important system parameters (e.g. temperature, density, solid fraction) can be estimated inside the entire domain under different working conditions. In this work, a complete numerical model is used for solid conversion processes of biomass combustion in a fixed bed furnace. The combustion system is divided in to solid and gas phase. This model includes several sub models to characterize the solid phase of the combustion with several variables. User defined subroutines are used to introduce solid phase variables in commercial CFD code. Gas phase of combustion is resolved using built-in module of CFD code. Heat transfer model is modified to predict the temperature of solid and gas phases with special radiation heat transfer solution for considering the high absorptivity of the medium. Considering all solid conversion processes the solid phase variables are evaluated. Results obtained are discussed with reference from an experimental burner.

A comparison of new, old and future densiometic techniques as applied to volcanologic study.

NASA Astrophysics Data System (ADS)

Pankhurst, Matthew; Moreland, William; Dobson, Kate; Þórðarson, Þorvaldur; Fitton, Godfrey; Lee, Peter

2015-04-01

The density of any material imposes a primary control upon its potential or actual physical behaviour in relation to its surrounds. It follows that a thorough understanding of the physical behaviour of dynamic, multi-component systems, such as active volcanoes, requires knowledge of the density of each component. If we are to accurately predict the physical behaviour of synthesized or natural volcanic systems, quantitative densiometric measurements are vital. The theoretical density of melt, crystals and bubble phases may be calculated using composition, structure, temperature and pressure inputs. However, measuring the density of natural, non-ideal, poly-phase materials remains problematic, especially if phase specific measurement is important. Here we compare three methods; Archimedes principle, He-displacement pycnometry and X-ray micro computed tomography (XMT) and discuss the utility and drawbacks of each in the context of modern volcanologic study. We have measured tephra, ash and lava from the 934 AD Eldgjá eruption (Iceland), and the 2010 AD Eyjafjallajökull eruption (Iceland), using each technique. These samples exhibit a range of particle sizes, phases and textures. We find that while the Archimedes method remains a useful, low-cost technique to generate whole-rock density data, relative precision is problematic at small particles sizes. Pycnometry offers a more precise whole-rock density value, at a comparable cost-per-sample. However, this technique is based upon the assumption pore spaces within the sample are equally available for gas exchange, which may or may not be the case. XMT produces 3D images, at resolutions from nm to tens of µm per voxel where X-ray attenuation is a qualitative measure of relative electron density, expressed as greyscale number/brightness (usually 16-bit). Phases and individual particles can be digitally segmented according to their greyscale and other characteristics. This represents a distinct advantage over both Archimedes and pycnometry, since each phase, and its context, may be investigated. However, greyscale brightness is not solely determined by material density. Polychromatic beam characteristics, drift of these characteristics between scans, digital artifacts (both material- and instrument-induced) and absolute size of each particle all impose uncertainty. We demonstrate that by combining beam-characterisation and matrix-matched density standards (phantoms) these issues are largely overcome, and the results are quantifiable, phase-specific, 3D, densiometric measurements of the entire sample. With streamlined sample preparation and analysis workflows demonstrated here, we anticipate XMT will become as cost effective as conventional densiometic measurement in the near future.

Size-dependent and tunable crystallization of GeSbTe phase-change nanoparticles

NASA Astrophysics Data System (ADS)

Chen, Bin; Ten Brink, Gert H.; Palasantzas, George; Kooi, Bart J.

2016-12-01

Chalcogenide-based nanostructured phase-change materials (PCMs) are considered promising building blocks for non-volatile memory due to their high write and read speeds, high data-storage density, and low power consumption. Top-down fabrication of PCM nanoparticles (NPs), however, often results in damage and deterioration of their useful properties. Gas-phase condensation based on magnetron sputtering offers an attractive and straightforward solution to continuously down-scale the PCMs into sub-lithographic sizes. Here we unprecedentedly present the size dependence of crystallization for Ge2Sb2Te5 (GST) NPs, whose production is currently highly challenging for chemical synthesis or top-down fabrication. Both amorphous and crystalline NPs have been produced with excellent size and composition control with average diameters varying between 8 and 17 nm. The size-dependent crystallization of these NPs was carefully analyzed through in-situ heating in a transmission electron microscope, where the crystallization temperatures (Tc) decrease when the NPs become smaller. Moreover, methane incorporation has been observed as an effective method to enhance the amorphous phase stability of the NPs. This work therefore elucidates that GST NPs synthesized by gas-phase condensation with tailored properties are promising alternatives in designing phase-change memories constrained by optical lithography limitations.

Lattice model for water-solute mixtures.

PubMed

Furlan, A P; Almarza, N G; Barbosa, M C

2016-10-14

A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction of solute/solvent is controlled by tuning the energy interactions between the patches of ALG model. We have studied three set of parameters, resulting in, hydrophilic, inert, and hydrophobic interactions. Extensive Monte Carlo simulations were carried out, and the behavior of pure components and the excess properties of the mixtures have been studied. The pure components, water (solvent) and solute, have quite similar phase diagrams, presenting gas, low density liquid, and high density liquid phases. In the case of solute, the regions of coexistence are substantially reduced when compared with both the water and the standard ALG models. A numerical procedure has been developed in order to attain series of results at constant pressure from simulations of the lattice gas model in the grand canonical ensemble. The excess properties of the mixtures, volume and enthalpy as the function of the solute fraction, have been studied for different interaction parameters of the model. Our model is able to reproduce qualitatively well the excess volume and enthalpy for different aqueous solutions. For the hydrophilic case, we show that the model is able to reproduce the excess volume and enthalpy of mixtures of small alcohols and amines. The inert case reproduces the behavior of large alcohols such as propanol, butanol, and pentanol. For the last case (hydrophobic), the excess properties reproduce the behavior of ionic liquids in aqueous solution.

Pore diameter effects on phase behavior of a gas condensate in graphitic one-and two-dimensional nanopores.

PubMed

Welch, William R W; Piri, Mohammad

2016-01-01

Molecular dynamics (MD) simulations were performed on a hydrocarbon mixture representing a typical gas condensate composed mostly of methane and other small molecules with small fractions of heavier hydrocarbons, representative of mixtures found in tight shale reservoirs. The fluid was examined both in bulk and confined to graphitic nano-scale slits and pores. Numerous widths and diameters of slits and pores respectively were examined under variable pressures at 300 K in order to find conditions in which the fluid at the center of the apertures would not be affected by capillary condensation due to the oil-wet walls. For the bulk fluid, retrograde phase behavior was verified by liquid volumes obtained from Voronoi tessellations. In cases of both one and two-dimensional confinement, for the smallest apertures, heavy molecules aggregated inside the pore space and compression of the gas outside the solid structure lead to decreases in density of the confined fluid. Normal density/pressure relationships were observed for slits having gaps of above 3 nm and pores having diameters above 6 nm. At 70 bar, the minimum gap width at which the fluid could pass through the center of slits without condensation effects was predicted to be 6 nm and the corresponding diameter in pores was predicted to be 8 nm. The models suggest that in nanoscale networks involving pores smaller than these limiting dimensions, capillary condensation should significantly impede transmission of natural gases with similar composition.

Effect of Population III Multiplicity on Dark Star Formation

NASA Technical Reports Server (NTRS)

Stacy, Athena; Pawlik, Andreas H.; Bromm, Volker; Loeb, Abraham

2012-01-01

We numerically study the mutual interaction between dark matter (DM) and Population III (Pop III) stellar systems in order to explore the possibility of Pop III dark stars within this physical scenario. We perform a cosmological simulation, initialized at z approx. 100, which follows the evolution of gas and DM. We analyze the formation of the first mini halo at z approx. 20 and the subsequent collapse of the gas to densities of 10(exp 12)/cu cm. We then use this simulation to initialize a set of smaller-scale 'cut-out' simulations in which we further refine the DM to have spatial resolution similar to that of the gas. We test multiple DM density profiles, and we employ the sink particle method to represent the accreting star-forming region. We find that, for a range of DM configurations, the motion of the Pop III star-disk system serves to separate the positions of the protostars with respect to the DM density peak, such that there is insufficient DM to influence the formation and evolution of the protostars for more than approx. 5000 years. In addition, the star-disk system causes gravitational scattering of the central DM to lower densities, further decreasing the influence of DM over time. Any DM-powered phase of Pop III stars will thus be very short-lived for the typical multiple system, and DM will not serve to significantly prolong the life of Pop III stars.

Apparent Disk-mass Reduction and Planetisimal Formation in Gravitationally Unstable Disks in Class 0/I Young Stellar Objects

NASA Astrophysics Data System (ADS)

Tsukamoto, Y.; Okuzumi, S.; Kataoka, A.

2017-04-01

We investigate the dust structure of gravitationally unstable disks undergoing mass accretion from the envelope, envisioning its application to Class 0/I young stellar objects (YSOs). We find that the dust disk quickly settles into a steady state and that, compared to a disk with interstellar medium (ISM) dust-to-gas mass ratio and micron-sized dust, the dust mass in the steady state decreases by a factor of 1/2 to 1/3, and the dust thermal emission decreases by a factor of 1/3 to 1/5. The latter decrease is caused by dust depletion and opacity decrease owing to dust growth. Our results suggest that the masses of gravitationally unstable disks in Class 0/I YSOs are underestimated by a factor of 1/3 to 1/5 when calculated from the dust thermal emission assuming an ISM dust-to-gas mass ratio and micron-sized dust opacity, and that a larger fraction of disks in Class 0/I YSOs is gravitationally unstable than was previously believed. We also investigate the orbital radius {r}{{P}} within which planetesimals form via coagulation of porous dust aggregates and show that {r}{{P}} becomes ˜20 au for a gravitationally unstable disk around a solar mass star. Because {r}{{P}} increases as the gas surface density increases and a gravitationally unstable disk has maximum gas surface density, {r}{{P}}˜ 20 {au} is the theoretical maximum radius for planetesimal formation. We suggest that planetesimal formation in the Class 0/I phase is preferable to that in the Class II phase because a large amount of dust is supplied by envelope-to-disk accretion.

Effects of Debris Entrainment and Multi-Phase Flow on Plug Loading in an MX Trench.

DTIC Science & Technology

1978-09-15

gas stream of density (pg) and velocity (Vg) is: -., * -) - * 2~ TD FD Pg (V P V) Vp-Vg I CD( TD ) (A.1) 4 where the drag coefficient (CD) is defined by...ATTN: FCPR ATTN: Code L53 , J. Forrest Field Command Naval Facilities Engineering Command Defense Nuclear Agency ATTN: Code 09M22C Livermore Division

Low-temperature crystallization of anodized TiO2 nanotubes at the solid-gas interface and their photoelectrochemical properties

NASA Astrophysics Data System (ADS)

Liu, Jing; Liu, Zhaoyue; Zhang, Tierui; Zhai, Jin; Jiang, Lei

2013-06-01

TiO2 nanotubular arrays formed by electrochemical anodization have attracted significant attention for photoelectrochemical applications that utilize solar energy. However, the as-anodized TiO2 nanotubes are amorphous, and need to be crystallized by high-temperature thermal annealing. Herein, we describe a low-temperature hydrothermal solid-gas route to crystallize TiO2 nanotubes. In this process, the as-anodized TiO2 hydroxo nanotubes are dehydrated to yield anatase phase via solid-gas interface reaction in an autoclave at a temperature of less than 180 °C. The solid-gas interface reaction alleviates the collapse of as-anodized TiO2 nanotubes during hydrothermal process efficiently. Compared with the common thermal annealing at the same temperature but at atmospheric pressure, the hydrothermal route improves the photocurrent density of TiO2 nanotubes by ~10 times in KOH electrolyte. The duration of the hydrothermal reaction has a substantial effect on the photoelectrochemical properties of TiO2 nanotubes, which is ascribed to the synergetic effect between the crystallization and structural evolution. Electron donors can further suppress the charge recombination in the low-temperature crystallized TiO2 nanotubes and boost the photocurrent density by ~120%.TiO2 nanotubular arrays formed by electrochemical anodization have attracted significant attention for photoelectrochemical applications that utilize solar energy. However, the as-anodized TiO2 nanotubes are amorphous, and need to be crystallized by high-temperature thermal annealing. Herein, we describe a low-temperature hydrothermal solid-gas route to crystallize TiO2 nanotubes. In this process, the as-anodized TiO2 hydroxo nanotubes are dehydrated to yield anatase phase via solid-gas interface reaction in an autoclave at a temperature of less than 180 °C. The solid-gas interface reaction alleviates the collapse of as-anodized TiO2 nanotubes during hydrothermal process efficiently. Compared with the common thermal annealing at the same temperature but at atmospheric pressure, the hydrothermal route improves the photocurrent density of TiO2 nanotubes by ~10 times in KOH electrolyte. The duration of the hydrothermal reaction has a substantial effect on the photoelectrochemical properties of TiO2 nanotubes, which is ascribed to the synergetic effect between the crystallization and structural evolution. Electron donors can further suppress the charge recombination in the low-temperature crystallized TiO2 nanotubes and boost the photocurrent density by ~120%. Electronic supplementary information (ESI) available: Morphology images of TiO2 nanotubular arrays crystallized by hydrothermal solid-liquid reaction at 130 °C, 160 °C and 180 °C for 4 h. Cross-sectional image of TiO2 nanotubular arrays prepared by anodizing Ti foil at 20 V for 20 min in 0.5 wt% HF solution followed by drying in air at 100 °C for 1 h; Photocurrent density-potential curves of TiO2 nanotubular arrays crystallized by thermal annealing at 450 °C and atmospheric pressure for 4 h. See DOI: 10.1039/c3nr01286g

Study of two-phase flows in reduced gravity

NASA Astrophysics Data System (ADS)

Roy, Tirthankar

Study of gas-liquid two-phase flows under reduced gravity conditions is extremely important. One of the major applications of gas-liquid two-phase flows under reduced gravity conditions is in the design of active thermal control systems for future space applications. Previous space crafts were characterized by low heat generation within the spacecraft which needed to be redistributed within the craft or rejected to space. This task could easily have been accomplished by pumped single-phase loops or passive systems such as heat pipes and so on. However with increase in heat generation within the space craft as predicted for future missions, pumped boiling two-phase flows are being considered. This is because of higher heat transfer co-efficients associated with boiling heat transfer among other advantages. Two-phase flows under reduced gravity conditions also find important applications in space propulsion as in space nuclear power reactors as well as in many other life support systems of space crafts. Two-fluid model along with Interfacial Area Transport Equation (IATE) is a useful tool available to predict the behavior of gas-liquid two-phase flows under reduced gravity conditions. It should be noted that considerable differences exist between two-phase flows under reduced and normal gravity conditions especially for low inertia flows. This is because due to suppression of the gravity field the gas-liquid two-phase flows take a considerable time to develop under reduced gravity conditions as compared to normal gravity conditions. Hence other common methods of analysis applicable for fully developed gas-liquid two-phase flows under normal gravity conditions, like flow regimes and flow regime transition criteria, will not be applicable to gas-liquid two-phase flows under reduced gravity conditions. However the two-fluid model and the IATE need to be evaluated first against detailed experimental data obtained under reduced gravity conditions. Although lot of studies have been done in the past to understand the global structure of gas-liquid two-phase flows under reduced gravity conditions, using experimental setups aboard drop towers or aircrafts flying parabolic flights, detailed data on local structure of such two-phase flows are extremely rare. Hence experiments were carried out in a 304 mm inner diameter (ID) test facility on earth. Keeping in mind the detailed experimental data base that needs to be generated to evaluate two-fluid model along with IATE, ground based simulations provide the only economic path. Here the reduced gravity condition is simulated using two-liquids of similar densities (water and Therminol 59 RTM in the present case). Only adiabatic two-phase flows were concentrated on at this initial stage. Such a large diameter test section was chosen to study the development of drops to their full extent (it is to be noted that under reduced gravity conditions the stable bubble size in gas-liquid two-phase flows is much larger than that at normal gravity conditions). Twelve flow conditions were chosen around predicted bubbly flow to cap-bubbly flow transition region. Detailed local data was obtained at ten radial locations for each of three axial locations using state-of-the art multi-sensor conductivity probes. The results are presented and discussed. Also one-group as well as two-group, steady state, one-dimensional IATE was evaluated against data obtained here and by other researchers, and the results presented and discussed.

Superfluid Fermi atomic gas as a quantum simulator for the study of the neutron-star equation of state in the low-density region

NASA Astrophysics Data System (ADS)

van Wyk, Pieter; Tajima, Hiroyuki; Inotani, Daisuke; Ohnishi, Akira; Ohashi, Yoji

2018-01-01

We propose a theoretical idea to use an ultracold Fermi gas as a quantum simulator for the study of the low-density region of a neutron-star interior. Our idea is different from the standard quantum simulator that heads for perfect replication of another system, such as the Hubbard model discussed in high-Tc cuprates. Instead, we use the similarity between two systems and theoretically make up for the difference between them. That is, (1) we first show that the strong-coupling theory developed by Nozières and Schmitt-Rink (NSR) can quantitatively explain the recent experiment on the equation of state (EoS) in a 6Li superfluid Fermi gas in the BCS (Bardeen-Cooper-Schrieffer) unitary limit far below the superfluid phase-transition temperature Tc. This region is considered to be very similar to the low-density region (crust regime) of a neutron star (where a nearly unitary s -wave neutron superfluid is expected). (2) We then theoretically compensate the difference that, while the effective range reff is negligibly small in a superfluid 6Li Fermi gas, it cannot be ignored (reff=2.7 fm) in a neutron star, by extending the NSR theory to include effects of reff. The calculated EoS when reff=2.7 fm is shown to agree well with the previous neutron-star EoS in the low-density region predicted in nuclear physics. Our idea indicates that an ultracold atomic gas may more flexibly be used as a quantum simulator for the study of other complicated quantum many-body systems, when we use not only the experimental high tunability, but also the recent theoretical development in this field. Since it is difficult to directly observe a neutron-star interior, our idea would provide a useful approach to the exploration for this mysterious astronomical object.

The energy density distribution of an ideal gas and Bernoulli’s equations

NASA Astrophysics Data System (ADS)

Santos, Leonardo S. F.

2018-05-01

This work discusses the energy density distribution in an ideal gas and the consequences of Bernoulli’s equation and the corresponding relation for compressible fluids. The aim of this work is to study how Bernoulli’s equation determines the energy flow in a fluid, although Bernoulli’s equation does not describe the energy density itself. The model from molecular dynamic considerations that describes an ideal gas at rest with uniform density is modified to explore the gas in motion with non-uniform density and gravitational effects. The difference between the component of the speed of a particle that is parallel to the gas speed and the gas speed itself is called ‘parallel random speed’. The pressure from the ‘parallel random speed’ is denominated as parallel pressure. The modified model predicts that the energy density is the sum of kinetic and potential gravitational energy densities plus two terms with static and parallel pressures. The application of Bernoulli’s equation and the corresponding relation for compressible fluids in the energy density expression has resulted in two new formulations. For incompressible and compressible gas, the energy density expressions are written as a function of stagnation, static and parallel pressures, without any dependence on kinetic or gravitational potential energy densities. These expressions of the energy density are the main contributions of this work. When the parallel pressure was uniform, the energy density distribution for incompressible approximation and compressible gas did not converge to zero for the limit of null static pressure. This result is rather unusual because the temperature tends to zero for null pressure. When the gas was considered incompressible and the parallel pressure was equal to static pressure, the energy density maintained this unusual behaviour with small pressures. If the parallel pressure was equal to static pressure, the energy density converged to zero for the limit of the null pressure only if the gas was compressible. Only the last situation describes an intuitive behaviour for an ideal gas.

The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods.

PubMed

Sundaraganesan, N; Karpagam, J; Sebastian, S; Cornard, J P

2009-07-01

In this work, the experimental and theoretical study on molecular structure and vibrational spectra of 2,4-dichloroaniline (2,4-DCA) were studied. The Fourier transform infrared (gas phase) and Fourier transform Raman spectra of 2,4-DCA were recorded. The molecular geometry and vibrational frequencies of 2,4-DCA in the ground state were calculated by using the Hartree-Fock (HF) and density functional (DF) methods (BLYP, B3LYP and SVWN) with 6-31G(d,p) as basis set. Comparison of the observed fundamental vibrational frequencies of 2,4-DCA with calculated results by HF and density functional methods indicates that BLYP is superior to other methods for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. The electric dipole moment (micro) and the first hyperpolarizability (beta) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the 2,4-DCA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. Natural atomic charges of 2,4-DCA and 4-chloroaniline was calculated and compared. The isotropic chemical shift computed by (13)C NMR analyses also shows good agreement with experimental observations. The theoretically predicted FTIR and FT-Raman spectra of the title molecule have been constructed.

Abundances and Depletions of Neutron-capture Elements in the Interstellar Medium

NASA Astrophysics Data System (ADS)

Ritchey, A. M.; Federman, S. R.; Lambert, D. L.

2018-06-01

We present an extensive analysis of the gas-phase abundances and depletion behaviors of neutron-capture elements in the interstellar medium (ISM). Column densities (or upper limits to the column densities) of Ga II, Ge II, As II, Kr I, Cd II, Sn II, and Pb II are determined for a sample of 69 sight lines with high- and/or medium-resolution archival spectra obtained with the Space Telescope Imaging Spectrograph on board the Hubble Space Telescope. An additional 59 sight lines with column density measurements reported in the literature are included in our analysis. Parameters that characterize the depletion trends of the elements are derived according to the methodology developed by Jenkins. (In an appendix, we present similar depletion results for the light element B.) The depletion patterns exhibited by Ga and Ge comport with expectations based on the depletion results obtained for many other elements. Arsenic exhibits much less depletion than expected, and its abundance in low-depletion sight lines may even be supersolar. We confirm a previous finding by Jenkins that the depletion of Kr increases as the overall depletion level increases from one sight line to another. Cadmium shows no such evidence of increasing depletion. We find a significant amount of scatter in the gas-phase abundances of Sn and Pb. For Sn, at least, the scatter may be evidence of real intrinsic abundance variations due to s-process enrichment combined with inefficient mixing in the ISM.

Low-velocity Shocks Traced by Extended SiO Emission along the W43 Ridges: Witnessing the Formation of Young Massive Clusters

NASA Astrophysics Data System (ADS)

Nguyen-Lu'o'ng, Q.; Motte, F.; Carlhoff, P.; Louvet, F.; Lesaffre, P.; Schilke, P.; Hill, T.; Hennemann, M.; Gusdorf, A.; Didelon, P.; Schneider, N.; Bontemps, S.; Duarte-Cabral, A.; Menten, K. M.; Martin, P. G.; Wyrowski, F.; Bendo, G.; Roussel, H.; Bernard, J.-P.; Bronfman, L.; Henning, T.; Kramer, C.; Heitsch, F.

2013-10-01

The formation of high-mass stars is tightly linked to that of their parental clouds. Here, we focus on the high-density parts of W43, a molecular cloud undergoing an efficient event of star formation. Using a column density image derived from Herschel continuum maps, we identify two high-density filamentary clouds, called the W43-MM1 and W43-MM2 ridges. Both have gas masses of 2.1 × 104 M ⊙ and 3.5 × 104 M ⊙ above >10^{23}\\, {{cm}^{-2}} and within areas of ~6 and ~14 pc2, respectively. The W43-MM1 and W43-MM2 ridges are structures that are coherent in velocity and gravitationally bound, despite their large velocity dispersion measured by the N2H+ (1-0) lines of the W43-HERO IRAM large program. Another intriguing result is that these ridges harbor widespread (~10 pc2) bright SiO (2-1) emission, which we interpret to be the result of low-velocity shocks (<=10 km s-1). We measure a significant relationship between the SiO (2-1) luminosity and velocity extent and show that it distinguishes our observations from the high-velocity shocks associated with outflows. We use state-of-the-art shock models to demonstrate that a small percentage (10%) of Si atoms in low-velocity shocks, observed initially in gas phase or in grain mantles, can explain the observed SiO column density in the W43 ridges. The spatial and velocity overlaps between the ridges of high-density gas and the shocked SiO gas suggest that ridges could be forming via colliding flows driven by gravity and accompanied by low-velocity shocks. This mechanism may be the initial conditions for the formation of young massive clusters.

Structural, chemical, and isotopic microanalytical investigations of graphite from supernovae

NASA Astrophysics Data System (ADS)

Croat, T. Kevin; Bernatowicz, Thomas; Amari, Sachiko; Messenger, Scott; Stadermann, Frank J.

2003-12-01

We report the results of coordinated ion microprobe and transmission electron microscope (TEM) studies of presolar graphites from the KE3 separate (1.65-1.72 g/cm 3) of the Murchison CM2 meteorite. Isotopic analysis of individual graphites (1-12 μm) with the ion microprobe shows many to have large 18O excesses combined with large silicon isotopic anomalies, indicative of a supernova (SN) origin. Transmission electron microscopy (TEM) of ultramicrotome slices of these SN graphites revealed a high abundance (25-2400 ppm) of internal titanium carbides (TiCs), with a single graphite in some cases containing hundreds of TiCs. Isotopic compositions of individual TiCs by nanoscale resolution secondary ion mass spectrometry (NanoSIMS) confirmed their presolar origin. In addition to TiCs, composite TiC/Fe grains (TiCs with attached iron-nickel subgrains) and solitary kamacite internal grains were found. In the composite grains, the attached iron phase (kamacite [0-24 at. % Ni] or taenite [up to 60 at. % Ni]) was epitaxially grown onto one or more TiC faces. In contrast to the denser Murchison KFC1 graphites, no Zr-Ti-Mo carbides were observed. The average TiC diameters were quite variable among the SN graphites, from 30 to 232 nm, and were generally independent of the host graphite size. TiC grain morphologies ranged from euhedral to anhedral, with the grain surfaces exhibiting variable degrees of corrosion, and sometimes partially amorphous rims (3 to 15 nm thick). Partially amorphous rims of similar thickness were also observed on some solitary kamacite grains. We speculate that the rims on the internal grains are most plausibly the result of atom bombardment caused by drift of grains with respect to the ambient gas, requiring relative outflow speeds ˜100 km/s (i.e., a few percent of the SN mass outflow speed). Energy dispersive X-ray spectrometry (EDXS) of TiCs revealed significant V in solid solution, with an average V/Ti ratio over all TiCs of ˜83% of the solar value of 0.122. Significant variations about the mean V/Ti ratio were also seen among TiCs in the same graphite, likely indicating chemical equilibration with the surrounding gas over a range of temperatures. In general, the diversity in internal TiC properties suggests that TiCs formed first and had substantially diverse histories before incorporation into the graphite, implying some degree of turbulent mixing in the SN outflows. In most graphites, there is a decrease in the number density of TiCs as a function of increasing radial dis- tance, caused by either preferential depletion of TiCs from the gas or an acceleration of graphite growth with decreasing ambient temperature. In several graphites, TiCs showed a trend of larger V/Ti ratios with increasing distance from the graphite center, an indication of progressive equilibration with the surrounding gas before they were sequestered in the graphites. In all but one graphite, no trend was seen in the TiC size vs. distance from the graphite center, implying that appreciable TiC growth had effectively stopped before the graphites formed, or else that graphite growth was rapid compared to TiC growth. Taken together, the chemical variations among internal grains as well as the presence of partially amorphous rims and epitaxial Fe phases on some TiCs clearly indicate that the phase condensation sequence was TiC, followed by the iron phases (only found in some graphites) and finally graphite. Since graphite typically condenses at a higher temperature than iron at low pressures (<10 -3 bars) in a gas with C > O and otherwise solar composition, the observed condensation sequence implies a relative iron enrichment in the gas or greater supersaturation of graphite relative to iron. The TEM observations allow inferences to be made about the physical conditions in the gas from which the grains condensed. Given the TiC sizes and abundances, the gas was evidently quite dusty. From the observed TiC size range of ˜20 nm to ˜500 nm (assuming ˜1 yr growth time and T ˜ 1800°K), we infer minimum Ti number densities in the gas to be ˜7 × 10 4 to ˜2 × 10 6 atoms/cc, respectively. Although the gas composition is clearly not solar, for scale, these number densities would correspond to a pressure range of ˜0.2 μbar to ˜5.0 μbar in a gas of solar composition. They also correspond to minimum TiC grain number densities of ˜3 × 10 -4 to ˜0.2 grains/cc, assuming complete condensation of Ti in TiC. We estimate the maximum ratio of mean TiC grain separation distance in the gas to grain diameter from the Ti number densities as ˜3 × 10 5 to ˜1 × 10 6.

Radicals and molecular products from the gas-phase pyrolysis of lignin model compounds. Cinnamyl alcohol

PubMed Central

Khachatryan, Lavrent; Xu, Meng-xia; Wu, Ang-jian; Pechagin, Mikhail; Asatryan, Rubik

2016-01-01

The experimental results on detection and identification of intermediate radicals and molecular products from gas-phase pyrolysis of cinnamyl alcohol (CnA), the simplest non-phenolic lignin model compound, over the temperature range of 400–800 °C are reported. The low temperature matrix isolation – electron paramagnetic resonance (LTMI-EPR) experiments along with the theoretical calculations, provided evidences on the generation of the intermediate carbon and oxygen centered as well as oxygen-linked, conjugated radicals. A mechanistic analysis is performed based on density functional theory to explain formation of the major products from CnA pyrolysis; cinnamaldehyde, indene, styrene, benzaldehyde, 1-propynyl benzene, and 2-propenyl benzene. The evaluated bond dissociation patterns and unimolecular decomposition pathways involve dehydrogenation, dehydration, 1,3-sigmatropic H-migration, 1,2-hydrogen shift, C—O and C—C bond cleavage processes. PMID:28344372

Infrared and Ultraviolet Spectroscopy of Gas-Phase Imidazolium and Pyridinium Ionic Liquids.

NASA Astrophysics Data System (ADS)

Young, Justin W.; Booth, Ryan S.; Annesley, Christopher; Stearns, Jaime A.

2015-06-01

Ionic liquids (ILs) are a highly variable and potentially game-changing class of molecules for a number of Air Force applications such as satellite propulsion, but the complex nature of IL structure and intermolecular interactions makes it difficult to adequately predict structure-property relationships in order to make new IL-based technology a reality. For example, methylation of imidazolium ionic liquids leads to a substantial increase in viscosity but the underlying physical mechanism is not understood. In addition, the role of hydrogen bonding in ILs, and especially its relationship to macroscopic properties, is a matter of ongoing research. Here we describe the gas-phase spectroscopy of a series of imidazolium- and pyridinium-based ILs, using a combination of infrared spectroscopy and density functional theory to establish the intermolecular interactions present in various ILs, to assess how well they are described by theory, and to relate microscopic structure to macroscopic properties.

Charge ordering in two-dimensional ionic liquids

NASA Astrophysics Data System (ADS)

Perera, Aurélien; Urbic, Tomaz

2018-04-01

The structural properties of model two-dimensional (2D) ionic liquids are examined, with a particular focus on the charge ordering process, with the use of computer simulation and integral equation theories. The influence of the logarithmic form of the Coulomb interaction, versus that of a 3D screened interaction form, is analysed. Charge order is found to hold and to be analogous for both interaction models, despite their very different form. The influence of charge ordering in the low density regime is discussed in relation to well known properties of 2D Coulomb fluids, such as the Kosterlitz-Thouless transition and criticality. The present study suggests the existence of a stable thermodynamic labile cluster phase, implying the existence of a liquid-liquid "transition" above the liquid-gas binodal. The liquid-gas and Kosterlitz-Thouless transitions would then take place inside the predicted cluster phase.

Quantum criticality of one-dimensional multicomponent Fermi gas with strongly attractive interaction

NASA Astrophysics Data System (ADS)

He, Peng; Jiang, Yuzhu; Guan, Xiwen; He, Jinyu

2015-01-01

Quantum criticality of strongly attractive Fermi gas with SU(3) symmetry in one dimension is studied via the thermodynamic Bethe ansatz (TBA) equations. The phase transitions driven by the chemical potential μ , effective magnetic field H1, H2 (chemical potential biases) are analyzed at the quantum criticality. The phase diagram and critical fields are analytically determined by the TBA equations in the zero temperature limit. High accurate equations of state, scaling functions are also obtained analytically for the strong interacting gases. The dynamic exponent z=2 and correlation length exponent ν =1/2 read off the universal scaling form. It turns out that the quantum criticality of the three-component gases involves a sudden change of density of states of one cluster state, two or three cluster states. In general, this method can be adapted to deal with the quantum criticality of multicomponent Fermi gases with SU(N) symmetry.

Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde.

PubMed

Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha

2016-01-05

In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.

Effect of protonation and deprotonation on the gas-phase reactivity of fluorinated 1,2,4-triazines.

PubMed

Giorgi, Gianluca; Palumbo Piccionello, Antonio; Pace, Andrea; Buscemi, Silvestre

2008-05-01

Positive and negative electrospray mass spectrometry (MS), in-time and in-space MS(n) experiments, high-resolution and accurate mass measurements obtained with an Orbitrap, together with density functional theory calculations have been used to study the gas-phase ion chemistry of a series of fluorinated 1,2,4-triazines. As a result of low-energy collision-induced dissociations, occurring in an ion trap and in a triple quadrupole, their protonated and deprotonated molecules show interesting features depending on the nature and structure of the precursor ions. The occurrence of elimination/hydration reactions produced by positive ions in the ion trap is noteworthy. Decompositions of deprotonated molecules, initiated by elimination of a hydroxyl radical from [M-H](-), are dominated by radical anions. Theoretical calculations have allowed us to obtain information on atom sites involved in the protonation and deprotonation reactions.

Anion Binding of One-, Two-, and Three-Armed Thiourea Receptors Examined via Photoelectron Spectroscopy and Quantum Computations.

PubMed

Beletskiy, Evgeny V; Wang, Xue-Bin; Kass, Steven Robert

2016-10-05

A benzene ring substituted with 1-3 thiourea containing arms (1-3) were examined by photoelectron spectroscopy and density functional theory computations. Their conjugate bases and chloride, acetate and dihydrogen phosphate anion clusters are reported. The resulting vertical and adiabatic detachment energies span from 3.93 - 5.82 eV (VDE) and 3.65 - 5.10 (ADE) for the deprotonated species and 4.88 - 5.97 eV (VDE) and 4.45 - 5.60 eV (ADE) for the anion complexes. These results reveal the stabilizing effects of multiple hydrogen bonds and anionic host-guest interactions in the gas phase. Previously measured equilibrium binding constants in aqueous dimethyl sulfoxide for all three thioureas are compared to the present results and cooperative binding is uniformly observed in the gas phase but only for one case (i.e., 3 • H2PO4-) in solution.

Halo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: Structures and optical properties

NASA Astrophysics Data System (ADS)

Hughes, Zak E.; Baev, Alexander; Prasad, Paras N.; Walsh, Tiffany R.

2017-05-01

The adsorption of azobenzene (AB), ortho fluoro-azobenzene (FAB) and ortho chlor-azobenzol (ClAB), in both the cis and trans isomers, at the Au(111) and Ag(111) surfaces is investigated using plane-wave density functional calculations with the revPBE-vdW-DF functional. The resulting adsorption energies and internal structures of AB adsorbed to both metal surfaces are in broad agreement with available experimental data. In the gas phase, FAB and ClAB feature a significant reduction in the energy difference between the two isomeric states, compared with AB. This relative reduction in the energy difference is still significant for the adsorbed form of FAB but is only weakly apparent for ClAB. The absorption spectra of the molecules have also been calculated, with the halogen substituents generating significant changes in the gas phase, but only a modest difference for the adsorbed molecules.

Relaxation rates of low-field gas-phase ^129Xe storage cells

NASA Astrophysics Data System (ADS)

Limes, Mark; Saam, Brian

2010-10-01

A study of longitudinal nuclear relaxation rates T1 of ^129Xe and Xe-N2 mixtures in a magnetic field of 3.8 mT is presented. In this regime, intrinsic spin relaxation is dominated by the intramolecular spin-rotation interaction due to persistent xenon dimers, a mechanism that can be quelled by introducing large amounts of N2 into the storage cell. Extrinsic spin relaxation is dominated by the wall-relaxation rate, which is the primary quantity of interest for the various low-field storage cells and coatings that we have tested. Previous group work has shown that extremely long gas-phase relaxation times T1 can be obtained, but only at large magnetic fields and low xenon densities. The current work is motivated by the practical benefits of retaining hyperpolarized ^129Xe for extended periods of time in a small magnetic field.

Theoretical and experimental studies of the structure and vibrational spectra of NTO

NASA Astrophysics Data System (ADS)

Sorescu, Dan C.; Sutton, Teressa R. L.; Thompson, Donald L.; Beardall, David; Wight, Charles A.

1996-10-01

The structure and vibrational spectra of the high explosive 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) have been determined by ab initio molecular orbital calculations at the Hartree-Fock and second-order Møller-Plesset levels and by density functional theory (B3LYP). Experimental frequencies for the molecule have been determined from infrared spectra of pure NTO films and NTO molecules isolated in an argon matrix at 21 K. A force field for gas phase NTO has been obtained based on calculated results at the MP2/6-311G∗∗ level. In addition, a force field for solid state NTO has been constructed using the experimental vibrational frequencies for NTO films and scaled ab initio vibrational frequencies. Differences between the solid state and gas phase results indicate that the environment and preparation procedure exert a marked influence on the spectral characteristics of the NTO molecule.

Electron binding energy of uranium-ligand and uranyl-ligand anions

NASA Astrophysics Data System (ADS)

Wang, Lei; Horowitz, Steven; Marston, Brad

2012-02-01

Electron binding energies of the early actinide element uranium in gas-phase anion complexes are calculated by relativistic density functional theory (DFT) with two different exchange-correlation functions (RPBE and B3LYP) and also in the Hartree-Fock (HF) approximationootnotetextADF2010.02, SCM.com. Scalar and spin-orbit calculations are performed, and the calculated energies are compared to available experimental measurements and shown to disagree by energies of order 1 eV. Strong correlations that are poorly treated in DFT and HF can be included by a hybrid approach in which a generalized Anderson impurity model is numerically diagonalized. Reduction-oxidation (redox) potentials of aqueous actinide ions show improved agreement with measured values in the hybrid approachootnotetextS. E. Horowitz and J. B. Marston, J. Chem. Phys 134 064510 (2011).. We test whether or not similar improvements are found in the gas-phase.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beletskiy, Evgeny V.; Wang, Xue-Bin; Kass, Steven R.

A benzene ring substituted with 1–3 thiourea containing arms (1–3) were examined by photoelectron spectroscopy and density functional theory computations. Their conjugate bases and chloride, acetate and dihydrogen phosphate anion clusters are reported. The resulting vertical and adiabatic detachment energies span from 3.93 – 5.82 eV (VDE) and 3.65 – 5.10 (ADE) for the deprotonated species and 4.88 – 5.97 eV (VDE) and 4.45 – 5.60 eV (ADE) for the anion complexes. These results reveal the stabilizing effects of multiple hydrogen bonds and anionic host-guest interactions in the gas phase. Previously measured equilibrium binding constants in aqueous dimethyl sulfoxide formore » all three thioureas (Org. Biolmol. Chem. 2015, 13, 2170-2176) are compared to the present results and cooperative binding is uniformly observed in the gas phase but only for one case (i.e., 3 • H2PO4–) in solution.« less

First measurement of time evolution of electron temperature profiles with Nd:YAG Thomson scattering system on Heliotron J.

PubMed

Kenmochi, N; Minami, T; Takahashi, C; Tei, S; Mizuuchi, T; Kobayashi, S; Nagasaki, K; Nakamura, Y; Okada, H; Kado, S; Yamamoto, S; Ohshima, S; Konoshima, S; Shi, N; Zang, L; Ohtani, Y; Kasajima, K; Sano, F

2014-11-01

A Nd:YAG Thomson scattering system has been developed for Heliotron J. The system consists of two 550 mJ 50 Hz lasers, large collection optics, and 25 radial channel (∼1 cm spatial resolution) interference polychromators. This measurement system achieves a S/N ratio of ∼50 for low-density plasma (ne ∼ 0.5 × 10(19) m(-3)). A time evolution of electron temperature profiles was measured with this system for a high-intensity gas-puff (HIGP) fueling neutral-beam-injection plasma. The peripheral temperature of the higher-density phase after HIGP recovers to the low-density pre-HIGP level, suggesting that improving particle transport in the HIGP plasma may be possible.

CLUSTER DYNAMICS LARGELY SHAPES PROTOPLANETARY DISK SIZES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vincke, Kirsten; Pfalzner, Susanne, E-mail: kvincke@mpifr-bonn.mpg.de

2016-09-01

To what degree the cluster environment influences the sizes of protoplanetary disks surrounding young stars is still an open question. This is particularly true for the short-lived clusters typical for the solar neighborhood, in which the stellar density and therefore the influence of the cluster environment change considerably over the first 10 Myr. In previous studies, the effect of the gas on the cluster dynamics has often been neglected; this is remedied here. Using the code NBody6++, we study the stellar dynamics in different developmental phases—embedded, expulsion, and expansion—including the gas, and quantify the effect of fly-bys on the diskmore » size. We concentrate on massive clusters (M {sub cl} ≥ 10{sup 3}–6 ∗ 10{sup 4} M {sub Sun}), which are representative for clusters like the Orion Nebula Cluster (ONC) or NGC 6611. We find that not only the stellar density but also the duration of the embedded phase matters. The densest clusters react fastest to the gas expulsion and drop quickly in density, here 98% of relevant encounters happen before gas expulsion. By contrast, disks in sparser clusters are initially less affected, but because these clusters expand more slowly, 13% of disks are truncated after gas expulsion. For ONC-like clusters, we find that disks larger than 500 au are usually affected by the environment, which corresponds to the observation that 200 au-sized disks are common. For NGC 6611-like clusters, disk sizes are cut-down on average to roughly 100 au. A testable hypothesis would be that the disks in the center of NGC 6611 should be on average ≈20 au and therefore considerably smaller than those in the ONC.« less

Balloon profiles of stratospheric NO2 and HNO3 for testing the heterogeneous hydrolysis of N2O5 on sulfate aerosols

NASA Technical Reports Server (NTRS)

Webster, C. R.; May, R. D.; Allen, M.; Jaegle, L.; Mccormick, M. P.

1994-01-01

Simultaneous in situ measurements of stratospheric NO2, HNO3, HCl, and CH4 from 34 to 24 km were made in August 1992 from Palestine, Texas, using the Balloon-borne Laser In-Situ Sensor (BLISS) tunable diode laser spectrometer. Although the measurements of NO2, HNO3, and NO2/HNO3 agree well with gas-phase model calculations near 34 km where Stratospheric Aerosol and Gas Experiment (SAGE) 2 data show little sulfate aerosol, this is not true at the lower altitudes where SAGE 2 shows high aerosol loadings. At 24 km the BLISS NO2 and HNO3 measurements are 70% lower and 50% higher, respectively, than the gas phase model predictions, with a measured NO2/HNO3 ratio 5 times smaller. When the heterogeneous hydrolysis of N2O5 and ClONO2 on sulfate aerosol of surface area densities matching the SAGE 2 measurements is added to the model, good agreement with the BLISS measurements is found over the whole altitude range.

Dense Nonaqueous Phase Liquids at Former Manufactured Gas Plants: Challenges to Modeling and Remediation

PubMed Central

Birak, P.S.; Miller, C.T.

2008-01-01

The remediation of dense non-aqueous phase liquids (DNAPLs) in porous media continues to be one of the most challenging problems facing environmental scientists and engineers. Of all the environmentally relevant DNAPLs, tars in the subsurface at former manufactured gas plants (FMGP’s) pose one of the biggest challenges due to their complex chemical composition and tendency to alter wettability. To further our understanding of these complex materials, we consulted historic documentation to evaluate the impact of gas manufacturing on the composition and physicochemical nature of the resulting tars. In the recent literature, most work to date has been focused in a relatively narrow portion of the expected range of tar materials, which has yielded a bias toward samples of relatively low viscosity and density. In this work, we consider the dissolution and movement of tars in the subsurface, models used to predict these phenomena, and approaches used for remediation. We also explore the open issues and detail important gaps in our fundamental understanding of these extraordinarily complex systems that must be resolved to reach a mature level of understanding. PMID:19176266

Spin-resolved correlations in the warm-dense homogeneous electron gas

NASA Astrophysics Data System (ADS)

Arora, Priya; Kumar, Krishan; Moudgil, R. K.

2017-04-01

We have studied spin-resolved correlations in the warm-dense homogeneous electron gas by determining the linear density and spin-density response functions, within the dynamical self-consistent mean-field theory of Singwi et al. The calculated spin-resolved pair-correlation function gσσ'(r) is compared with the recent restricted path-integral Monte Carlo (RPIMC) simulations due to Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)], while interaction energy Eint and exchange-correlation free energy Fxc with the RPIMC and very recent ab initio quantum Monte Carlo (QMC) simulations by Dornheim et al. [Phys. Rev. Lett. 117, 156403 (2016)]. g↑↓(r) is found to be in good agreement with the RPIMC data, while a mismatch is seen in g↑↑(r) at small r where it becomes somewhat negative. As an interesting result, it is deduced that a non-monotonic T-dependence of g(0) is driven primarily by g↑↓(0). Our results of Eint and Fxc exhibit an excellent agreement with the QMC study due to Dornheim et al., which deals with the finite-size correction quite accurately. We observe, however, a visible deviation of Eint from the RPIMC data for high densities ( 8% at rs = 1). Further, we have extended our study to the fully spin-polarized phase. Again, with the exception of high density region, we find a good agreement of Eint with the RPIMC data. This points to the need of settling the problem of finite-size correction in the spin-polarized phase also. Interestingly, we also find that the thermal effects tend to oppose spatial localization as well as spin polarization of electrons. Supplementary material in the form of one zip file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2017-70532-y

A finite element code for modelling tracer transport in a non-isothermal two-phase flow system for CO2 geological storage characterization

NASA Astrophysics Data System (ADS)

Tong, F.; Niemi, A. P.; Yang, Z.; Fagerlund, F.; Licha, T.; Sauter, M.

2011-12-01

This paper presents a new finite element method (FEM) code for modeling tracer transport in a non-isothermal two-phase flow system. The main intended application is simulation of the movement of so-called novel tracers for the purpose of characterization of geologically stored CO2 and its phase partitioning and migration in deep saline formations. The governing equations are based on the conservation of mass and energy. Among the phenomena accounted for are liquid-phase flow, gas flow, heat transport and the movement of the novel tracers. The movement of tracers includes diffusion and the advection associated with the gas and liquid flow. The temperature, gas pressure, suction, concentration of tracer in liquid phase and concentration of tracer in gas phase are chosen as the five primary variables. Parameters such as the density, viscosity, thermal expansion coefficient are expressed in terms of the primary variables. The governing equations are discretized in space using the Galerkin finite element formulation, and are discretized in time by one-dimensional finite difference scheme. This leads to an ill-conditioned FEM equation that has many small entries along the diagonal of the non-symmetric coefficient matrix. In order to deal with the problem of non-symmetric ill-conditioned matrix equation, special techniques are introduced . Firstly, only nonzero elements of the matrix need to be stored. Secondly, it is avoided to directly solve the whole large matrix. Thirdly, a strategy has been used to keep the diversity of solution methods in the calculation process. Additionally, an efficient adaptive mesh technique is included in the code in order to track the wetting front. The code has been validated against several classical analytical solutions, and will be applied for simulating the CO2 injection experiment to be carried out at the Heletz site, Israel, as part of the EU FP7 project MUSTANG.

Transferable model of water with variable molecular size

NASA Astrophysics Data System (ADS)

Kiss, Péter T.; Baranyai, András

2011-06-01

By decreasing the steepness of the repulsive wing in the intermolecular potential, one can extend the applicability of a water model to the high pressure region. Exploiting this trivial possibility, we published a polarizable model of water which provided good estimations not only of gas clusters, ambient liquid, hexagonal ice, but ice VII at very high pressures as well [A. Baranyai and P. Kiss, J. Chem. Phys. 133, 144109 (2010), 10.1063/1.3490660]. This straightforward method works well provided the closest O-O distance is reasonably shorter in the high pressure phase than in hexagonal ice. If these O-O distances are close to each other and we fit the interactions to obtain an accurate picture of hexagonal ice, we underestimate the density of the high-pressure phases. This can be overcome if models use contracted molecules under high external pressure.In this paper we present a method, which is capable to describe the contraction of water molecules under high pressure by using two simple repulsion-attraction functions. These functions represent the dispersion interaction under low pressure and high pressure. The switch function varies between 0 and 1 and portions the two repulsions among the individual particles. The argument of the switch function is a virial-type expression, which can be interpreted as a net force compressing the molecule. We calculated the properties of gas clusters, densities, and internal energies of ambient water, hexagonal ice, ice III, ice VI, and ice VII phases and obtained excellent match of experimental data.

Tritium release from neutron-irradiated Li 2O sintered pellets: porosity dependence

NASA Astrophysics Data System (ADS)

Tanifuji, Takaaki; Yamaki, Daiju; Takahashi, Tadashi; Iwamoto, Akira

2000-12-01

The tritium release behaviour from sintered Li 2O pellets of various densities (71-98.5% theoretical density, T.D.) has been investigated by heating tests at a constant rate. It is shown that the tritium release rate depends on porosity at densities above 87% T.D., while no dependence was observed at densities below 86% T.D. The tritium release process is thought to consist of three stages described as follows: (1) the liberation of tritium trapped at point defects due to their recovery (peak at around 570 K); (2) the advection through interconnected pores via adsorption and desorption on their inner walls and diffusion in the gas phase of interconnected pores (peak at around 620 K); (3) the dissolution and release of tritium trapped in closed pores (peaks at around 700, 830 and 1000 K).

Different Conformations of 2'-Deoxycytidine in the Gas and Solid Phases: Competition between Intra- and Intermolecular Hydrogen Bonds.

PubMed

Ling, Sanliang; Gutowski, Maciej

2016-10-06

Computational results have been reported for 2'-deoxycytidine (dC), its gas phase isomers, tautomers, and their conformers, as well as for the crystalline phase. In addition to the neutral gas phase molecules, we have also considered associated radical anions and cations. The structural calculations were performed at the density functional and MP2 levels of theory. Vertical electron ionization energies and excess electron binding energies were determined using electron propagator theory. The α-anomer proved to be more stable by a fraction of kcal/mol than the biologically relevant canonical β-anomer. The conformational space of canonical dC has been systematically probed. dC in the crystalline phase or DNA structures favors canonical anti conformations. These structures were used in past computational studies to model gas phase characteristics of dC. Our findings indicate, however, that the gas phase dC favors syn conformations. It has repercussions for earlier interpretations of gas phase experimental results based on these computational results. The thermodynamic dominance of syn conformations results from the formation of an intramolecular O5'-H13···O2 hydrogen bond. The IR spectra of the most stable syn and anti canonical conformers differ markedly in the region of frequencies corresponding to NH/OH stretching modes. The MP2 value of deprotonation enthalpy of dC of 1411.7 kJ/mol is in very good agreement with the experimental value of 1409 ± 2.5 kJ/mol. The most stable valence anions are characterized by electron vertical detachment energies (VDE) in the 0.8-1.0 eV range, in good agreement with the experimental VDE of 0.87 eV. The barrier for the glycosidic bond cleavage is significant in the neutral canonical dC, 40.0 kcal/mol, and it is reduced to 22 and 16 kcal/mol for the anionic and cationic radicals of dC, respectively. The cleavage reaction is exothermic by 4 kcal/mol for dC - and endothermic by 7 and 9 kcal/mol for dC + and dC, respectively. We decomposed the crystal cohesive energy into repulsive one-body terms associated with the syn-anti conformational changes, and the attractive intermolecular interaction term. We exposed that the syn-anti conformational changes are very favorable for intermolecular interactions; in particular they make the imino-amino side of the cytosine residue accessible to intermolecular interactions.

Suppression of the multi-azimuthal-angle instability in dense neutrino gas during supernova accretion phase

NASA Astrophysics Data System (ADS)

Chakraborty, Sovan; Mirizzi, Alessandro; Saviano, Ninetta; Seixas, David de Sousa

2014-05-01

It has been recently pointed out that by removing the axial symmetry in the "multi-angle effects" associated with the neutrino-neutrino interactions for supernova (SN) neutrinos a new multi-azimuthal-angle (MAA) instability would arise. In particular, for a flux ordering Fνe>Fν ¯e>Fνx, as expected during the SN accretion phase, this instability occurs in the normal neutrino mass hierarchy. However, during this phase, the ordinary matter density can be larger than the neutrino one, suppressing the self-induced conversions. In this regard, we investigate the matter suppression of the MAA effects, performing a linearized stability analysis of the neutrino equations of motion, in the presence of realistic SN density profiles. We compare these results with the numerical solution of the SN neutrino nonlinear evolution equations. Assuming axially symmetric distributions of neutrino momenta, we find that the large matter term strongly inhibits the MAA effects. In particular, the hindrance becomes stronger including realistic forward-peaked neutrino angular distributions. As a result, in our model for a 10.8 M⊙ iron-core SNe, MAA instability does not trigger any flavor conversion during the accretion phase. Instead, for a 8.8 M⊙ O-Ne-Mg core SN model, with lower matter density profile and less forward-peaked angular distributions, flavor conversions are possible also at early times.

Probing temperature-driven flow lines in a gated two-dimensional electron gas with tunable spin-splitting.

PubMed

Wang, Yi-Ting; Kim, Gil-Ho; Huang, C F; Lo, Shun-Tsung; Chen, Wei-Jen; Nicholls, J T; Lin, Li-Hung; Ritchie, D A; Chang, Y H; Liang, C-T; Dolan, B P

2012-10-10

We study the temperature flow of conductivities in a gated GaAs two-dimensional electron gas (2DEG) containing self-assembled InAs dots and compare the results with recent theoretical predictions. By changing the gate voltage, we are able to tune the 2DEG density and thus vary disorder and spin-splitting. Data for both the spin-resolved and spin-degenerate phase transitions are presented, the former collapsing to the latter with decreasing gate voltage and/or decreasing spin-splitting. The experimental results support a recent theory, based on modular symmetry, which predicts how the critical Hall conductivity varies with spin-splitting.

The Evolution of the Interstellar Medium in the Mildly Disturbed Spiral Galaxy NGC 4647

NASA Astrophysics Data System (ADS)

Young, L. M.; Rosolowsky, E.; van Gorkom, J. H.; Lamb, S. A.

2006-10-01

We present matched-resolution maps of H I and CO emission in the Virgo Cluster spiral NGC 4647. The galaxy shows a mild kinematic disturbance in which one side of the rotation curve flattens but the other side continues to rise. This kinematic asymmetry is coupled with a dramatic asymmetry in the molecular gas distribution but not in the atomic gas. An analysis of the gas column densities and the interstellar pressure suggests that the H2/H I surface density ratio on the east side of the galaxy is 3 times higher than expected from the hydrostatic pressure contributed by the mass of the stellar disk. We discuss the probable effects of ram pressure, gravitational interactions, and asymmetric potentials on the interstellar medium and suggest it is likely that a m=1 perturbation in the gravitational potential could be responsible for all of the galaxy's features. Kinematic disturbances of the type seen here are common, but the curious thing about NGC 4647 is that the molecular distribution appears more disturbed than the H I distribution. Thus, it is the combination of the two gas phases that provides such interesting insight into the galaxy's history and into models of the interstellar medium.

Overexpanded viscous supersonic jet interacting with a unilateral barrier

NASA Astrophysics Data System (ADS)

Dobrynin, B. M.; Maslennikov, V. G.; Sakharov, V. A.; Serova, E. V.

1986-07-01

The interaction of a two-dimensional supersonic jet with a unilateral barrier parallel to the flow symmetry plane was studied to account for effects due to gas viscosity and backgound-gas ejection from the region into which the jet expands. In the present experiments, the incident shock wave was reflected at the end of a shock tube equipped with a nozzle. The jet emerged into a pressure chamber 6 cu m in volume and the environmental pressure ratio of the flow in the quasi-stationary phase remained constant. The light source was an OGM-20 laser operating in the giant-pulse mode. Due to background-gas ejection, the gas density in the vicinity of the barrier is much less than on the unconfined side of the jet. The resulting flow is characterized by two distinct environmental pressure ratios: the flow is underexpanded near the barrier, while on the other side it is overexpanded.

Development of on-site PAFC stacks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hotta, K.; Matsumoto, Y.; Horiuchi, H.

1996-12-31

PAFC (Phosphoric Acid Fuel Cell) has been researched for commercial use and demonstration plants have been installed in various sites. However, PAFC don`t have a enough stability yet, so more research and development must be required in the future. Especially, cell stack needs a proper state of three phases (liquid, gas and solid) interface. It is very difficult technology to keep this condition for a long time. In the small size cell with the electrode area of 100 cm{sup 2}, gas flow and temperature distributions show uniformity. But in the large size cell with the electrode area of 4000 cm{supmore » 2}, the temperature distributions show non-uniformity. These distributions would cause to be shorten the cell life. Because these distributions make hot-spot and gas poverty in limited parts. So we inserted thermocouples in short-stack for measuring three-dimensional temperature distributions and observed effects of current density and gas utilization on temperature.« less

Thermally activated phase slips of one-dimensional Bose gases in shallow optical lattices

NASA Astrophysics Data System (ADS)

Kunimi, Masaya; Danshita, Ippei

2017-03-01

We study the decay of superflow via thermally activated phase slips in one-dimensional Bose gases in a shallow optical lattice. By using the Kramers formula, we numerically calculate the nucleation rate of a thermally activated phase slip for various values of the filling factor and flow velocity in the absence of a harmonic trapping potential. Within the local density approximation, we derive a formula connecting the phase-slip nucleation rate with the damping rate of a dipole oscillation of the Bose gas in the presence of a harmonic trap. We use the derived formula to directly compare our theory with the recent experiment done by the LENS group [L. Tanzi et al., Sci. Rep. 6, 25965 (2016), 10.1038/srep25965]. From the comparison, the observed damping of dipole oscillations in a weakly correlated and small velocity regime is attributed dominantly to thermally activated phase slips rather than quantum phase slips.

Lindemann histograms as a new method to analyse nano-patterns and phases

NASA Astrophysics Data System (ADS)

Makey, Ghaith; Ilday, Serim; Tokel, Onur; Ibrahim, Muhamet; Yavuz, Ozgun; Pavlov, Ihor; Gulseren, Oguz; Ilday, Omer

The detection, observation, and analysis of material phases and atomistic patterns are of great importance for understanding systems exhibiting both equilibrium and far-from-equilibrium dynamics. As such, there is intense research on phase transitions and pattern dynamics in soft matter, statistical and nonlinear physics, and polymer physics. In order to identify phases and nano-patterns, the pair correlation function is commonly used. However, this approach is limited in terms of recognizing competing patterns in dynamic systems, and lacks visualisation capabilities. In order to solve these limitations, we introduce Lindemann histogram quantification as an alternative method to analyse solid, liquid, and gas phases, along with hexagonal, square, and amorphous nano-pattern symmetries. We show that the proposed approach based on Lindemann parameter calculated per particle maps local number densities to material phase or particles pattern. We apply the Lindemann histogram method on dynamical colloidal self-assembly experimental data and identify competing patterns.

Laser interferometry of radiation driven gas jets

NASA Astrophysics Data System (ADS)

Swanson, Kyle James; Ivanov, Vladimir; Mancini, Roberto; Mayes, Daniel C.

2017-06-01

In a series of experiments performed at the 1MA Zebra pulsed power accelerator of the Nevada Terawatt Facility nitrogen gas jets were driven with the broadband x-ray flux produced during the collapse of a wire-array z-pinch implosion. The wire arrays were comprised of 4 and 8, 10μm-thick gold wires and 17μm-thick nickel wires, 2cm and 3cm tall, and 0.3cm in diameter. They radiated 12kJ to 16kJ of x-ray energy, most of it in soft x-ray photons of less than 1keV of energy, in a time interval of 30ns. This x-ray flux was used to drive a nitrogen gas jet located at 0.8cm from the axis of the z-pinch radiation source and produced with a supersonic nozzle. The x-ray flux ionizes the nitrogen gas thus turning it into a photoionized plasma. We used laser interferometry to probe the ionization of the plasma. To this end, a Mach-Zehnder interferometer at the wavelength of 266 nm was set up to extract the atom number density profile of the gas jet just before the Zebra shot, and air-wedge interferometers at 266 and 532 nm were used to determine the electron number density of the plasma right during the Zebra shot. The ratio of electron to atom number densities gives the distribution of average ionization state of the plasma. A python code was developed to perform the image data processing, extract phase shift spatial maps, and obtain the atom and electron number densities via Abel inversion. Preliminary results from the experiment are promising and do show that a plasma has been created in the gas jet driven by the x-ray flux, thus demonstrating the feasibility of a new experimental platform to study photoionized plasmas in the laboratory. These plasmas are found in astrophysical scenarios including x-ray binaries, active galactic nuclei, and the accretion disks surrounding black holes1. This work was sponsored in part by DOE Office of Science Grant DE-SC0014451.1R. C. Mancini et al, Phys. Plasmas 16, 041001 (2009)

Staging and laser acceleration of ions in underdense plasma

NASA Astrophysics Data System (ADS)

Ting, Antonio; Hafizi, Bahman; Helle, Michael; Chen, Yu-Hsin; Gordon, Daniel; Kaganovich, Dmitri; Polyanskiy, Mikhail; Pogorelsky, Igor; Babzien, Markus; Miao, Chenlong; Dover, Nicholas; Najmudin, Zulfikar; Ettlinger, Oliver

2017-03-01

Accelerating ions from rest in a plasma requires extra considerations because of their heavy mass. Low phase velocity fields or quasi-electrostatic fields are often necessary, either by operating above or near the critical density or by applying other slow wave generating mechanisms. Solid targets have been a favorite and have generated many good results. High density gas targets have also been reported to produce energetic ions. It is interesting to consider acceleration of ions in laser-driven plasma configurations that will potentially allow continuous acceleration in multiple consecutive stages. The plasma will be derived from gaseous targets, producing plasma densities slightly below the critical plasma density (underdense) for the driving laser. Such a plasma is experimentally robust, being repeatable and relatively transparent to externally injected ions from a previous stage. When optimized, multiple stages of this underdense laser plasma acceleration mechanism can progressively accelerate the ions to a high final energy. For a light mass ion such as the proton, relativistic velocities could be reached, making it suitable for further acceleration by high phase velocity plasma accelerators to energies appropriate for High Energy Physics applications. Negatively charged ions such as antiprotons could be similarly accelerated in this multi-staged ion acceleration scheme.

Process feasibility study in support of silicon material task 1

NASA Technical Reports Server (NTRS)

Li, K. Y.; Hansen, K. C.; Yaws, C. L.

1978-01-01

Process system properties are analyzed for materials involved in the alternate processes under consideration for solar cell grade silicon. The following property data are reported for trichlorosilane: critical constants, vapor pressure, heat of vaporization, gas heat capacity, liquid heat capacity, density, surface tension, viscosity, thermal conductivity, heat of formation, and Gibb's free energy of formation. Work continued on the measurement of gas viscosity values of silicon source materials. Gas phase viscosity values for silicon tetrafluoride between 40 C and 200 C were experimentally determined. Major efforts were expended on completion of the preliminary economic analysis of the silane process. Cost, sensitivity and profitability analysis results are presented based on a preliminary process design of a plant to produce 1,000 metric tons/year of silicon by the revised process.

Detection of low-metallicity warm plasma in a galaxy overdensity environment at z ˜ 0.2

NASA Astrophysics Data System (ADS)

Narayanan, Anand; Savage, Blair D.; Mishra, Preetish K.; Wakker, Bart P.; Khaire, Vikram; Wadadekar, Yogesh

2018-04-01

We present results from the analysis of a multiphase O VI-broad Ly α (BLA) absorber at z = 0.19236 in the HubbleSpaceTelescope/Cosmic Origins Spectrograph spectrum of PG 1121 + 422. The low and intermediate ionization metal lines in this absorber have a single narrow component, whereas the Ly α has a possible broad component with b({H {I}}) ˜ 71 km s-1. Ionization models favour the low and intermediate ions coming from a T ˜ 8500 K, moderately dense (n H ˜ 10 - 3 cm-3) photoionized gas with near solar metallicities. The weak O VI requires a separate gas phase that is collisionally ionized. The O VI coupled with BLA suggests T ˜ 3.2 × 105 K, with significantly lower metal abundance and ˜1.8 orders of magnitude higher total hydrogen column density compared to the photoionized phase. Sloan Digitial Sky Survey (SDSS) shows 12 luminous (>L*) galaxies in the ρ ≤ 5 Mpc, |Δv| ≤ 800 km s-1 region surrounding the absorber, with the absorber outside the virial bounds of the nearest galaxy. The warm phase of this absorber is consistent with being transition temperature plasma either at the interface regions between the hot intragroup gas and cooler photoionized clouds within the group, or associated with high velocity gas in the halo of a ≲L* galaxy. The absorber highlights the advantage of O VI-BLA absorbers as ionization model independent probes of warm baryon reserves.

Dust cloud evolution in sub-stellar atmospheres via plasma deposition and plasma sputtering

NASA Astrophysics Data System (ADS)

Stark, C. R.; Diver, D. A.

2018-04-01

Context. In contemporary sub-stellar model atmospheres, dust growth occurs through neutral gas-phase surface chemistry. Recently, there has been a growing body of theoretical and observational evidence suggesting that ionisation processes can also occur. As a result, atmospheres are populated by regions composed of plasma, gas and dust, and the consequent influence of plasma processes on dust evolution is enhanced. Aim. This paper aims to introduce a new model of dust growth and destruction in sub-stellar atmospheres via plasma deposition and plasma sputtering. Methods: Using example sub-stellar atmospheres from DRIFT-PHOENIX, we have compared plasma deposition and sputtering timescales to those from neutral gas-phase surface chemistry to ascertain their regimes of influence. We calculated the plasma sputtering yield and discuss the circumstances where plasma sputtering dominates over deposition. Results: Within the highest dust density cloud regions, plasma deposition and sputtering dominates over neutral gas-phase surface chemistry if the degree of ionisation is ≳10-4. Loosely bound grains with surface binding energies of the order of 0.1-1 eV are susceptible to destruction through plasma sputtering for feasible degrees of ionisation and electron temperatures; whereas, strong crystalline grains with binding energies of the order 10 eV are resistant to sputtering. Conclusions: The mathematical framework outlined sets the foundation for the inclusion of plasma deposition and plasma sputtering in global dust cloud formation models of sub-stellar atmospheres.

DFT study of adsorption of picric acid molecule on the surface of single-walled ZnO nanotube; as potential new chemical sensor

NASA Astrophysics Data System (ADS)

Farmanzadeh, Davood; Tabari, Leila

2015-01-01

Using density functional theory (DFT), we have investigated the adsorption of picric acid (PA) molecule on the surface of (8,0) single-walled ZnO nanotube (ZnONT). The results show that the PA molecule can be chemisorbed on the surface of ZnONT with adsorption energies of -82.01 and -75.26 kJ/mol in gas and aqueous phase, respectively. Frontier molecular orbital analysis show that HOMO/LUMO gap of ZnONT reduces from 1.66 and 1.75 eV in the pristine nanotube to 0.83 and 0.72 eV in PA-adsorbed form in gas and aqueous phase, respectively. It suggests that the process can affect the electronic properties of the studied nanotube which would lead to its conductance change upon the adsorption of PA molecule. The modifying effect on the electrical conductance of ZnONT underlies the working mechanism of gas sensors for detecting the PA molecules. Analyses of the adsorption behavior of the electrically charged ZnONT toward PA molecule in the gas phase show that the PA molecule can be strongly adsorbed on the negatively charged ZnONT surface with significant adsorption energy (-135.1 kJ/mol). However, from the HOMO/LUMO gap changes, it can be concluded that the positive ZnONT might sensitively detect the PA molecule in comparison to the negative tube. These results can provide helpful information for experimental investigation to develop novel nanotube-based sensors.

A carbon dioxide stripping model for mammalian cell culture in manufacturing scale bioreactors.

PubMed

Xing, Zizhuo; Lewis, Amanda M; Borys, Michael C; Li, Zheng Jian

2017-06-01

Control of carbon dioxide within the optimum range is important in mammalian bioprocesses at the manufacturing scale in order to ensure robust cell growth, high protein yields, and consistent quality attributes. The majority of bioprocess development work is done in laboratory bioreactors, in which carbon dioxide levels are more easily controlled. Some challenges in carbon dioxide control can present themselves when cell culture processes are scaled up, because carbon dioxide accumulation is a common feature due to longer gas-residence time of mammalian cell culture in large scale bioreactors. A carbon dioxide stripping model can be used to better understand and optimize parameters that are critical to cell culture processes at the manufacturing scale. The prevailing carbon dioxide stripping models in literature depend on mass transfer coefficients and were applicable to cell culture processes with low cell density or at stationary/cell death phase. However, it was reported that gas bubbles are saturated with carbon dioxide before leaving the culture, which makes carbon dioxide stripping no longer depend on a mass transfer coefficient in the new generation cell culture processes characterized by longer exponential growth phase, higher peak viable cell densities, and higher specific production rate. Here, we present a new carbon dioxide stripping model for manufacturing scale bioreactors, which is independent of carbon dioxide mass transfer coefficient, but takes into account the gas-residence time and gas CO 2 saturation time. The model was verified by CHO cell culture processes with different peak viable cell densities (7 to 12 × 10 6  cells mL -1 ) for two products in 5,000-L and 25,000-L bioreactors. The model was also applied to a next generation cell culture process to optimize cell culture conditions and reduce carbon dioxide levels at manufacturing scale. The model provides a useful tool to understand and better control cell culture carbon dioxide profiles for process development, scale up, and characterization. Biotechnol. Bioeng. 2017;114: 1184-1194. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Electron heating by intense short-pulse lasers propagating through near-critical plasmas

NASA Astrophysics Data System (ADS)

Debayle, A.; Mollica, F.; Vauzour, B.; Wan, Y.; Flacco, A.; Malka, V.; Davoine, X.; Gremillet, L.

2017-12-01

We investigate the electron heating induced by a relativistic-intensity laser pulse propagating through a near-critical plasma. Using particle-in-cell simulations, we show that a specific interaction regime sets in when, due to the energy depletion caused by the plasma wakefield, the laser front profile has steepened to the point of having a length scale close to the laser wavelength. Wave breaking and phase mixing have then occurred, giving rise to a relativistically hot electron population following the laser pulse. This hot electron flow is dense enough to neutralize the cold bulk electrons during their backward acceleration by the wakefield. This neutralization mechanism delays, but does not prevent the breaking of the wakefield: the resulting phase mixing converts the large kinetic energy of the backward-flowing electrons into thermal energy greatly exceeding the conventional ponderomotive scaling at laser intensities > {10}21 {{{W}}{cm}}-2 and gas densities around 10% of the critical density. We develop a semi-numerical model, based on the Akhiezer-Polovin equations, which correctly reproduces the particle-in-cell-predicted electron thermal energies over a broad parameter range. Given this good agreement, we propose a criterion for full laser absorption that includes field-induced ionization. Finally, we show that our predictions still hold in a two-dimensional geometry using a realistic gas profile.

Mass and heat transfer between evaporation and condensation surfaces: Atomistic simulation and solution of Boltzmann kinetic equation.

PubMed

Zhakhovsky, Vasily V; Kryukov, Alexei P; Levashov, Vladimir Yu; Shishkova, Irina N; Anisimov, Sergey I

2018-04-16

Boundary conditions required for numerical solution of the Boltzmann kinetic equation (BKE) for mass/heat transfer between evaporation and condensation surfaces are analyzed by comparison of BKE results with molecular dynamics (MD) simulations. Lennard-Jones potential with parameters corresponding to solid argon is used to simulate evaporation from the hot side, nonequilibrium vapor flow with a Knudsen number of about 0.02, and condensation on the cold side of the condensed phase. The equilibrium density of vapor obtained in MD simulation of phase coexistence is used in BKE calculations for consistency of BKE results with MD data. The collision cross-section is also adjusted to provide a thermal flux in vapor identical to that in MD. Our MD simulations of evaporation toward a nonreflective absorbing boundary show that the velocity distribution function (VDF) of evaporated atoms has the nearly semi-Maxwellian shape because the binding energy of atoms evaporated from the interphase layer between bulk phase and vapor is much smaller than the cohesive energy in the condensed phase. Indeed, the calculated temperature and density profiles within the interphase layer indicate that the averaged kinetic energy of atoms remains near-constant with decreasing density almost until the interphase edge. Using consistent BKE and MD methods, the profiles of gas density, mass velocity, and temperatures together with VDFs in a gap of many mean free paths between the evaporation and condensation surfaces are obtained and compared. We demonstrate that the best fit of BKE results with MD simulations can be achieved with the evaporation and condensation coefficients both close to unity.

Advanced Gas Sensors Using SERS-Activated Waveguides

NASA Astrophysics Data System (ADS)

Lascola, Robert; McWhorter, Scott; Murph, Simona Hunyadi

2010-08-01

This contribution describes progress towards the development and testing of a functionalized capillary that will provide detection of low-concentration gas-phase analytes through SERS. Measurement inside a waveguide allows interrogation of a large surface area, potentially overcoming the short distance dependence of the SERS effect. The possible use of Raman spectroscopy for gas detection is attractive for IR-inactive molecules or scenarios where infrared technology is inconvenient. However, the weakness of Raman scattering limits the use of the technique to situations where low detection limits are not required or large gas pressures are present. With surface-enhanced Raman spectroscopy (SERS), signal enhancements of 106 are often claimed, and higher values are seen in specific instances. However, most of the examples of SERS analysis are on liquid-phase samples, where the molecular density is high, usually combined with some sort of sample concentration at the surface. Neither of these factors is present in gas-phase samples. Because the laser is focused to a small point in the typical experimental setup, and the spatial extent of the effect above the surface is small (microns), the excitation volume is miniscule. Thus, exceptionally large enhancements are required to generate a signal comparable to that obtained by conventional Raman measurements. A reflective waveguide offers a way to increase the interaction volume of the laser with a SERS-modified surface. The use of a waveguide to enhance classical Raman measurements was recently demonstrated by S.M. Angel and coworkers, who obtained 12- to 30-fold sensitivity improvements for nonabsorbing gases (CO2, CH4) with a silvered capillary (no SERS enhancement). Shi et al.. demonstrated 10-to 100-fold enhancement of aqueous Rhodamine 6G in a capillary coated with silver nanoparticles. They observed enhancements of 10- to 100-fold compared to direct sampling, but this relied on a "double substrate", which required non-specific interactions between the surface coating and additional nanoparticles suspended in solution to which the analyte had been coupled. Clearly, for a gas sensor, such a scheme is not feasible, and in any event the reliance on the random configuration of the nanoparticles and the analyte is not expected to lead to efficient enhancement. Here, we report the creation of capillary coatings of self-assembled, aggregated high aspect ratio metallic nanoparticles (e.g. rod, wires) with a solution-phase technique. Self-assembly offers the possibility for a high density of SERS hot spots, which are often observed at the junction of adjacent particles. Shaped nanoparticles also enhance self-assembled deposition, and allow further control of the optical properties of the coating through manipulation of the morphology. SERS enhancements for gases are reported relative to mirrored capillaries and free-space measurements.

Density functional theory studies of HCOOH decomposition on Pd(111)

DOE PAGES

Scaranto, Jessica; Mavrikakis, Manos

2015-12-02

Here, the investigation of formic acid (HCOOH) decomposition on transition metal surfaces is important to derive useful insights for vapor phase catalysis involving HCOOH and for the development of direct HCOOH fuel cells (DFAFC). Here we present the results obtained from periodic, self-consistent, density functional theory (DFT-GGA) calculations for the elementary steps involved in the gas-phase decomposition of HCOOH on Pd(111). Accordingly, we analyzed the minimum energy paths for HCOOH dehydrogenation to CO 2 + H 2 and dehydration to CO + H 2O through the carboxyl (COOH) and formate (HCOO) intermediates. Our results suggest that HCOO formation is easiermore » than COOH formation, but HCOO decomposition is more difficult than COOH decomposition, in particular in presence of co-adsorbed O and OH species. Therefore, both paths may contribute to HCOOH decomposition. CO formation goes mainly through COOH decomposition.« less

Symmetry breaking and the geometry of reduced density matrices

NASA Astrophysics Data System (ADS)

Zauner, V.; Draxler, D.; Vanderstraeten, L.; Haegeman, J.; Verstraete, F.

2016-11-01

The concept of symmetry breaking and the emergence of corresponding local order parameters constitute the pillars of modern day many body physics. We demonstrate that the existence of symmetry breaking is a consequence of the geometric structure of the convex set of reduced density matrices of all possible many body wavefunctions. The surfaces of these convex bodies exhibit non-analyticities, which signal the emergence of symmetry breaking and of an associated order parameter and also show different characteristics for different types of phase transitions. We illustrate this with three paradigmatic examples of many body systems exhibiting symmetry breaking: the quantum Ising model, the classical q-state Potts model in two-dimensions at finite temperature and the ideal Bose gas in three-dimensions at finite temperature. This state based viewpoint on phase transitions provides a unique novel tool for studying exotic many body phenomena in quantum and classical systems.

Density functional theory studies of HCOOH decomposition on Pd(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scaranto, Jessica; Mavrikakis, Manos

Here, the investigation of formic acid (HCOOH) decomposition on transition metal surfaces is important to derive useful insights for vapor phase catalysis involving HCOOH and for the development of direct HCOOH fuel cells (DFAFC). Here we present the results obtained from periodic, self-consistent, density functional theory (DFT-GGA) calculations for the elementary steps involved in the gas-phase decomposition of HCOOH on Pd(111). Accordingly, we analyzed the minimum energy paths for HCOOH dehydrogenation to CO 2 + H 2 and dehydration to CO + H 2O through the carboxyl (COOH) and formate (HCOO) intermediates. Our results suggest that HCOO formation is easiermore » than COOH formation, but HCOO decomposition is more difficult than COOH decomposition, in particular in presence of co-adsorbed O and OH species. Therefore, both paths may contribute to HCOOH decomposition. CO formation goes mainly through COOH decomposition.« less

Spin-Imbalanced Quasi-Two-Dimensional Fermi Gases

NASA Astrophysics Data System (ADS)

Ong, W.; Cheng, Chingyun; Arakelyan, I.; Thomas, J. E.

2015-03-01

We measure the density profiles for a Fermi gas of Li 6 containing N1 spin-up atoms and N2 spin-down atoms, confined in a quasi-two-dimensional geometry. The spatial profiles are measured as a function of spin imbalance N2/N1 and interaction strength, which is controlled by means of a collisional (Feshbach) resonance. The measured cloud radii and central densities are in disagreement with mean-field Bardeen-Cooper-Schrieffer theory for a true two-dimensional system. We find that the data for normal-fluid mixtures are reasonably well fit by a simple two-dimensional polaron model of the free energy. Not predicted by the model is a phase transition to a spin-balanced central core, which is observed above a critical value of N2/N1. Our observations provide important benchmarks for predictions of the phase structure of quasi-two-dimensional Fermi gases.

Not even wrong: A philosophical, historical and ultimately a scientific inquiry into the Schmidt Law

NASA Astrophysics Data System (ADS)

Madore, Barry F.; Carlson, Erika K.

2017-03-01

We introduce a novel approach to interpreting the well-known spatial correlation of gas densities with on-going star formation. Treated as a closed-loop process involving two physically distinct phases the data can be subdivided into regions that are active and those that are quiescent. The active regions can be distinguished by the presence of high-mass, short-lived, but recently-formed OB stars; the quiescent regions are marked by an absence of these stars and they are considered to be recovering from the last star-formation event and are re-collapsing. The relative (areal) frequencies of those two phases are directly proportional to the relative timescales. For four Local Group galaxies, NGC 6822, the Large & Small Magellanic Clouds, and M33, the cloud assembly/collapse timescales are all found to be monotonically decreasing power-law functions of density, with as yet to be explained differences.

High-speed digital holography for neutral gas and electron density imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Granstedt, E. M., E-mail: egranstedt@gmail.com; Thomas, C. E.; Kaita, R.

2016-05-15

An instrument was developed using digital holographic reconstruction of the wavefront from a CO{sub 2} laser imaged on a high-speed commercial IR camera. An acousto-optic modulator is used to generate 1–25 μs pulses from a continuous-wave CO{sub 2} laser, both to limit the average power at the detector and also to freeze motion from sub-interframe time scales. Extensive effort was made to characterize and eliminate noise from vibrations and second-surface reflections. Mismatch of the reference and object beam curvature initially contributed substantially to vibrational noise, but was mitigated through careful positioning of identical imaging lenses. Vibrational mode amplitudes were successfullymore » reduced to ≲1 nm for frequencies ≳50 Hz, and the inter-frame noise across the 128 × 128 pixel window which is typically used is ≲2.5 nm. To demonstrate the capabilities of the system, a piezo-electric valve and a reducing-expanding nozzle were used to generate a super-sonic gas jet which was imaged with high spatial resolution (better than 0.8 lp/mm) at high speed. Abel inversions were performed on the phase images to produce 2-D images of localized gas density. This system could also be used for high spatial and temporal resolution measurements of plasma electron density or surface deformations.« less

Physical and chemical characterization of Devonian gas shale. Quarterly status report, October 1-December 31, 1978

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zielinski, R.E.; Nance, S.W.

On shale samples from the WV-6 (Monongalia County, West Virginia) well, mean total gas yield was 80.4 ft/sup 3//ton. Mean hydrocarbon gas yield was 5.7 ft/sup 3//ton, 7% of total yield. Methane was the major hydrocarbon component and carbon dioxide the major nonhydrocarbon component. Oil yield was negligible. Clay minerals and organic matter were the dominant phases of the shale. Illite averages 76% of the total clay mineral content. This is detrital illite. Permeation of methane, parallel to the bedding direction for select samples from WV-5 (Mason County, West Virginia) well ranges from 10/sup -4/ to 10/sup -12/ darcys. Themore » permeability of these shales is affected by orgaic carbon content, density, particle orientation, depositional facies, etc. Preliminary studies of Devonian shale methane sorption rates suggest that these rates may be affected by shale porosity, as well as absorption and adsorption processes. An experimental system was designed to effectively simulate sorption of methane at natural reservoir conditions. The bulk density and color of select shales from Illinois, Appalachian and Michigan Basins suggest a general trend of decreasing density with increasing organic content. Black and grayish black shales have organic contents which normally exceed 1.0 wt %. Medium dark gray and gray shales generally have organic contents less than 1.0 wt %.« less

The influence of atmosphere on the performance of pure-phase WZ and ZB InAs nanowire transistors

NASA Astrophysics Data System (ADS)

Ullah, A. R.; Joyce, H. J.; Tan, H. H.; Jagadish, C.; Micolich, A. P.

2017-11-01

We compare the characteristics of phase-pure MOCVD grown ZB and WZ InAs nanowire transistors in several atmospheres: air, dry pure N2 and O2, and N2 bubbled through liquid H2O and alcohols to identify whether phase-related structural/surface differences affect their response. Both WZ and ZB give poor gate characteristics in dry state. Adsorption of polar species reduces off-current by 2-3 orders of magnitude, increases on-off ratio and significantly reduces sub-threshold slope. The key difference is the greater sensitivity of WZ to low adsorbate level. We attribute this to facet structure and its influence on the separation between conduction electrons and surface adsorption sites. We highlight the important role adsorbed species play in nanowire device characterisation. WZ is commonly thought superior to ZB in InAs nanowire transistors. We show this is an artefact of the moderate humidity found in ambient laboratory conditions: WZ and ZB perform equally poorly in the dry gas limit yet equally well in the wet gas limit. We also highlight the vital role density-lowering disorder has in improving gate characteristics, be it stacking faults in mixed-phase WZ or surface adsorbates in pure-phase nanowires.

Energy partitioning in polyatomic chemical reactions: Quantum state resolved studies of highly exothermic atom abstraction reactions from molecules in the gas phase and at the gas-liquid interface

NASA Astrophysics Data System (ADS)

Zolot, Alexander M.

This thesis recounts a series of experiments that interrogate the dynamics of elementary chemical reactions using quantum state resolved measurements of gas-phase products. The gas-phase reactions F + HCl → HF + Cl and F + H2O → HF + OH are studied using crossed supersonic jets under single collision conditions. Infrared (IR) laser absorption probes HF product with near shot-noise limited sensitivity and high resolution, capable of resolving rovibrational states and Doppler lineshapes. Both reactions yield inverted vibrational populations. For the HCl reaction, strongly bimodal rotational distributions are observed, suggesting microscopic branching of the reaction mechanism. Alternatively, such structure may result from a quantum-resonance mediated reaction similar to those found in the well-characterized F + HD system. For the H2O reaction, a small, but significant, branching into v = 2 is particularly remarkable because this manifold is accessible only via the additional center of mass collision energy in the crossed jets. Rotationally hyperthermal HF is also observed. Ab initio calculations of the transition state geometry suggest mechanisms for both rotational and vibrational excitation. Exothermic chemical reaction dynamics at the gas-liquid interface have been investigated by colliding a supersonic jet of F atoms with liquid squalane (C30H62), a low vapor pressure hydrocarbon compatible with the high vacuum environment. IR spectroscopy provides absolute HF( v,J) product densities and Doppler resolved velocity component distributions perpendicular to the surface normal. Compared to analogous gas-phase F + hydrocarbon reactions, the liquid surface is a more effective "heat sink," yet vibrationally excited populations reveal incomplete thermal accommodation with the surface. Non-Boltzmann J-state populations and hot Doppler lineshapes that broaden with HF excitation indicate two competing scattering mechanisms: (i) a direct reactive scattering channel, whereby newly formed molecules leave the surface without equilibrating, and (ii) a partially accommodated fraction that shares vibrational, rotational, and translational energy with the liquid surface before returning to the gas phase. Finally, a velocity map ion imaging apparatus has been implemented to investigate reaction dynamics in crossed molecular beams. Resonantly enhanced multiphoton ionization (REMPI) results in rotational, vibrational, and electronic state selectivity. Velocity map imaging measurements provide differential cross sections and information about the internal energy distribution of the undetected collision partner.

Calculation of gas-flow in plasma reactor for carbon partial oxidation

NASA Astrophysics Data System (ADS)

Bespala, Evgeny; Myshkin, Vyacheslav; Novoselov, Ivan; Pavliuk, Alexander; Makarevich, Semen; Bespala, Yuliya

2018-03-01

The paper discusses isotopic effects at carbon oxidation in low temperature non-equilibrium plasma at constant magnetic field. There is described routine of experiment and defined optimal parameters ensuring maximum enrichment factor at given electrophysical, gas-dynamic, and thermodymanical parameters. It has been demonstrated that at high-frequency generator capacity of 4 kW, supply frequency of 27 MHz and field density of 44 mT the concentration of paramagnetic heavy nuclei 13C in gaseous phase increases up to 1.78 % compared to 1.11 % for natural concentration. Authors explain isotopic effect decrease during plasmachemical separation induced by mixing gas flows enriched in different isotopes at the lack of product quench. With the help of modeling the motion of gas flows inside the plasma-chemical reactor based on numerical calculation of Navier-Stokes equation authors determine zones of gas mixing and cooling speed. To increase isotopic effects and proportion of 13C in gaseous phase it has been proposed to use quench in the form of Laval nozzle of refractory steel. The article represents results on calculation of optimal Laval Nozzle parameters for plasma-chemical reactor of chosen geometry of. There are also given dependences of quench time of products on pressure at the diffuser output and on critical section diameter. Authors determine the location of quench inside the plasma-chemical reactor in the paper.

Heptavalent Actinide Tetroxides NpO 4 – and PuO 4 –: Oxidation of Pu(V) to Pu(VII) by Adding an Electron to PuO 4

DOE PAGES

Gibson, John K.; de Jong, Wibe A.; Dau, Phuong D.; ...

2017-11-14

The highest known actinide oxidation states are Np(VII) and Pu(VII), both of which have been identified in solution and solid compounds. Recently a molecular Np(VII) complex, NpO 3(NO 3) 2-, was prepared and characterized in the gas phase. In accord with the lower stability of heptavalent Pu, no Pu(VII) molecular species has been identified. Reported here are the gas-phase syntheses and characterizations of NpO 4 - and PuO 4 -. Reactivity studies and density functional theory computations indicate the heptavalent metal oxidation state in both. This is the first instance of Pu(VII) in the absence of stabilizing effects due tomore » condensed phase solvation or crystal fields. Here, the results indicate that addition of an electron to neutral PuO 4, which has a computed electron affinity of 2.56 eV, counterintuitively results in oxidation of Pu(V) to Pu(VII), concomitant with superoxide reduction.« less

Heptavalent Actinide Tetroxides NpO 4 – and PuO 4 –: Oxidation of Pu(V) to Pu(VII) by Adding an Electron to PuO 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gibson, John K.; de Jong, Wibe A.; Dau, Phuong D.

The highest known actinide oxidation states are Np(VII) and Pu(VII), both of which have been identified in solution and solid compounds. Recently a molecular Np(VII) complex, NpO 3(NO 3) 2-, was prepared and characterized in the gas phase. In accord with the lower stability of heptavalent Pu, no Pu(VII) molecular species has been identified. Reported here are the gas-phase syntheses and characterizations of NpO 4 - and PuO 4 -. Reactivity studies and density functional theory computations indicate the heptavalent metal oxidation state in both. This is the first instance of Pu(VII) in the absence of stabilizing effects due tomore » condensed phase solvation or crystal fields. Here, the results indicate that addition of an electron to neutral PuO 4, which has a computed electron affinity of 2.56 eV, counterintuitively results in oxidation of Pu(V) to Pu(VII), concomitant with superoxide reduction.« less

Heating and flooding: A unified approach for rapid generation of free energy surfaces

NASA Astrophysics Data System (ADS)

Chen, Ming; Cuendet, Michel A.; Tuckerman, Mark E.

2012-07-01

We propose a general framework for the efficient sampling of conformational equilibria in complex systems and the generation of associated free energy hypersurfaces in terms of a set of collective variables. The method is a strategic synthesis of the adiabatic free energy dynamics approach, previously introduced by us and others, and existing schemes using Gaussian-based adaptive bias potentials to disfavor previously visited regions. In addition, we suggest sampling the thermodynamic force instead of the probability density to reconstruct the free energy hypersurface. All these elements are combined into a robust extended phase-space formalism that can be easily incorporated into existing molecular dynamics packages. The unified scheme is shown to outperform both metadynamics and adiabatic free energy dynamics in generating two-dimensional free energy surfaces for several example cases including the alanine dipeptide in the gas and aqueous phases and the met-enkephalin oligopeptide. In addition, the method can efficiently generate higher dimensional free energy landscapes, which we demonstrate by calculating a four-dimensional surface in the Ramachandran angles of the gas-phase alanine tripeptide.

Ditechnetium heptoxide revisited: Solid-state, gas-phase, and theoretical studies

DOE PAGES

Childs, Bradley C.; Braband, Henrik; Lawler, Keith; ...

2016-10-04

Here, ditechnetium heptoxide was synthesized from the oxidation of TcO 2 with O 2 at 450 °C and characterized by single crystal X-ray diffraction (SCXRD), electron impact mass spectrometry (EI-MS) and theoretical methods. Refinement of the structure at 100 K indicates that Tc 2O 7 crystallizes as a molecular solid in the orthorhombic space group Pbca (a = 7.312(3) Å, b = 5.562(2) Å, c = 13.707(5) Å, V = 557.5(3) Å 3). The Tc 2O 7 molecule can be described as corner-sharing TcO4 tetrahedra (Tc---Tc = 3.698(1) Å and Tc-O Bri-Tc = 180.0°). The EI-MS spectrum of Tc 2Omore » 7 consists of both mononuclear and dinuclear species. The main dinuclear species in the gas-phase are Tc 2O 7 (100%) and Tc 2O 5 (56%), while the main mononuclear species are TcO 3 (33.9%) and TcO 2 (42.8%). The difference in the relative intensities of the M 2O 5 (M = Tc, Re) fragments (1.7% for Re) indicate that these Group 7 elements exhibit different gas phase chemistry. The solid-state structure of Tc 2O 7 was investigated by density functional theory (DFT) methods. The optimized structure of the Tc 2O 7 molecule is in good agreement with the experimental one. Simulations indicate that the more favorable geometry for the Tc 2O 7 molecule in the gas-phase is bent (Tc-O Bri-Tc = 156.5°), while linear (Tc-O Bri-Tc = 180.0°) is favored in the solid state.« less

Detailed Studies on Flame Extinction by Inert Particles in Normal- and Micro-gravity

NASA Technical Reports Server (NTRS)

Andac, M. G.; Egolfopoulos, F. N.; Campbell, C. S.

2001-01-01

The combustion of dusty flows has been studied to lesser extent than pure gas phase flows and sprays. Particles can have a strong effect by modifying the dynamic response and detailed structure of flames through the dynamic, thermal, and chemical couplings between the two phases. A rigorous understanding of the dynamics and structure of two-phase flows can be attained in stagnation flow configurations, which have been used by others to study spray combustion as well as reacting dusty flows. In earlier studies on reacting dusty flows, the thermal coupling between the two phases as well as the effect of gravity on the flame response were not considered. However, in Ref. 6, the thermal coupling between chemically inert particles and the gas was addressed in premixed flames. The effects of gravity was also studied showing that it can substantially affect the profiles of the particle velocity, number density, mass flux, and temperature. The results showed a strong dynamic and thermal dependence of reacting dusty flows to particle number density. However, the work was only numerical and limited to twin-flames, stagnation, premixed flames. In Ref. 7 the effects of chemically inert particle clouds on the extinction of strained premixed and non-premixed flames were studied both experimentally and numerically at 1-g. It was shown and explained that large particles can cause more effective flame cooling compared to smaller particles. The effects of flame configuration and particle injection orientation were also addressed. The complexity of the coupling between the various parameters in such flows was demonstrated and it was shown that it was impossible to obtain a simple and still meaningful scaling that captured all the pertinent physics.

Density probability distribution functions of diffuse gas in the Milky Way

NASA Astrophysics Data System (ADS)

Berkhuijsen, E. M.; Fletcher, A.

2008-10-01

In a search for the signature of turbulence in the diffuse interstellar medium (ISM) in gas density distributions, we determined the probability distribution functions (PDFs) of the average volume densities of the diffuse gas. The densities were derived from dispersion measures and HI column densities towards pulsars and stars at known distances. The PDFs of the average densities of the diffuse ionized gas (DIG) and the diffuse atomic gas are close to lognormal, especially when lines of sight at |b| < 5° and |b| >= 5° are considered separately. The PDF of at high |b| is twice as wide as that at low |b|. The width of the PDF of the DIG is about 30 per cent smaller than that of the warm HI at the same latitudes. The results reported here provide strong support for the existence of a lognormal density PDF in the diffuse ISM, consistent with a turbulent origin of density structure in the diffuse gas.

The turbulent life of dust grains in the supernova-driven, multiphase interstellar medium

NASA Astrophysics Data System (ADS)

Peters, Thomas; Zhukovska, Svitlana; Naab, Thorsten; Girichidis, Philipp; Walch, Stefanie; Glover, Simon C. O.; Klessen, Ralf S.; Clark, Paul C.; Seifried, Daniel

2017-06-01

Dust grains are an important component of the interstellar medium (ISM) of galaxies. We present the first direct measurement of the residence times of interstellar dust in the different ISM phases, and of the transition rates between these phases, in realistic hydrodynamical simulations of the multiphase ISM. Our simulations include a time-dependent chemical network that follows the abundances of H+, H, H2, C+ and CO and take into account self-shielding by gas and dust using a tree-based radiation transfer method. Supernova explosions are injected either at random locations, at density peaks, or as a mixture of the two. For each simulation, we investigate how matter circulates between the ISM phases and find more sizeable transitions than considered in simple mass exchange schemes in the literature. The derived residence times in the ISM phases are characterized by broad distributions, in particular for the molecular, warm and hot medium. The most realistic simulations with random and mixed driving have median residence times in the molecular, cold, warm and hot phase around 17, 7, 44 and 1 Myr, respectively. The transition rates measured in the random driving run are in good agreement with observations of Ti gas-phase depletion in the warm and cold phases in a simple depletion model. ISM phase definitions based on chemical abundance rather than temperature cuts are physically more meaningful, but lead to significantly different transition rates and residence times because there is no direct correspondence between the two definitions.

Current Status on the use of Parallel Computing in Turbulent Reacting Flow Computations Involving Sprays, Monte Carlo PDF and Unstructured Grids. Chapter 4

NASA Technical Reports Server (NTRS)

Raju, M. S.

1998-01-01

The state of the art in multidimensional combustor modeling as evidenced by the level of sophistication employed in terms of modeling and numerical accuracy considerations, is also dictated by the available computer memory and turnaround times afforded by present-day computers. With the aim of advancing the current multi-dimensional computational tools used in the design of advanced technology combustors, a solution procedure is developed that combines the novelty of the coupled CFD/spray/scalar Monte Carlo PDF (Probability Density Function) computations on unstructured grids with the ability to run on parallel architectures. In this approach, the mean gas-phase velocity and turbulence fields are determined from a standard turbulence model, the joint composition of species and enthalpy from the solution of a modeled PDF transport equation, and a Lagrangian-based dilute spray model is used for the liquid-phase representation. The gas-turbine combustor flows are often characterized by a complex interaction between various physical processes associated with the interaction between the liquid and gas phases, droplet vaporization, turbulent mixing, heat release associated with chemical kinetics, radiative heat transfer associated with highly absorbing and radiating species, among others. The rate controlling processes often interact with each other at various disparate time 1 and length scales. In particular, turbulence plays an important role in determining the rates of mass and heat transfer, chemical reactions, and liquid phase evaporation in many practical combustion devices.

Monitoring nanoparticle synthesis in a carbon arc discharge environment, in situ

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mitrani, James

This work presents experimental and theoretical studies of gas-phase synthesis of fullerenes and carbon nanoparticles in the presence of an atmospheric-pressure, arc discharge plasma. Carbon arc discharges have been used for synthesizing carbon nanotubes for over 25 years, and have the potential for economically synthesizing industrial-scale quantities of fullerenes. However, the efficiency and selectivity of fullerene synthesis with carbon arc discharges are quite low. Optimizing carbon arc discharges for fullerene synthesis requires a thorough understanding of the dynamics behind gas-phase nanoparticle synthesis in the presence of an arc discharge plasma. We built a carbon arc discharge setup to study nanoparticlemore » and fullerene synthesis. The laser-induced incandescence (LII) diagnostic was applied for monitoring nanoparticle synthesis, in situ. The LII diagnostic had previously been applied as a combustion diagnostic for in situ measurements of concentrations and sizes of soot particles in flame environments. Prior to the present study, it had never been applied for studying fullerenes, nor had it been applied to study nanoparticles in the presence of an atmospheric-pressure plasma. Therefore, experiments were designed that allowed for the calibration of the LII diagnostic with research-grade, arc-synthesized soot particles and carbon nanotubes. Additionally, the theory and models underpinning the LII diagnostic were adapted to include the presence of an atmospheric-pressure, arc-discharge plasma. Results presented in this work confirm the ability of the LII diagnostic to measure sizes of arc-synthesized nanoparticles in situ, and show the spatial location of high densities of arc-synthesized nanoparticles with respect to the arc discharge plasma. Determining the spatial location of nanoparticle synthesis and growth is crucial for understanding the background conditions (e.g. background gas temperature, electron densities ...) in which nanoparticles nucleate and grow in the arc discharge environment. Future work would involve combining the LII diagnostic with other laser-based diagnostics (e.g. Rayleigh scattering, laser-induced fluorescence) for a more comprehensive study of gas-phase nanoparticle synthesis and investigating fundamental basic-science questions related to low temperature plasma physics, and laser-nanoparticle interactions.« less

Monitoring Nanoparticle Synthesis in a Carbon Arc Discharge Environment, In Situ

NASA Astrophysics Data System (ADS)

Mitrani, James

This work presents experimental and theoretical studies of gas-phase synthesis of fullerenes and carbon nanoparticles in the presence of an atmospheric-pressure, arc discharge plasma. Carbon arc discharges have been used for synthesizing carbon nanotubes for over 25 years, and have the potential for economically synthesizing industrial-scale quantities of fullerenes. However, the efficiency and selectivity of fullerene synthesis with carbon arc discharges are quite low. Optimizing carbon arc discharges for fullerene synthesis requires a thorough understanding of the dynamics behind gas-phase nanoparticle synthesis in the presence of an arc discharge plasma. We built a carbon arc discharge setup to study nanoparticle and fullerene synthesis. The laser-induced incandescence (LII) diagnostic was applied for monitoring nanoparticle synthesis, in situ. The LII diagnostic had previously been applied as a combustion diagnostic for in situ measurements of concentrations and sizes of soot particles in flame environments. Prior to the present study, it had never been applied for studying fullerenes, nor had it been applied to study nanoparticles in the presence of an atmospheric-pressure plasma. Therefore, experiments were designed that allowed for the calibration of the LII diagnostic with research-grade, arc-synthesized soot particles and carbon nanotubes. Additionally, the theory and models underpinning the LII diagnostic were adapted to include the presence of an atmospheric-pressure, arc-discharge plasma. Results presented in this work confirm the ability of the LII diagnostic to measure sizes of arc-synthesized nanoparticles in situ, and show the spatial location of high densities of arc-synthesized nanoparticles with respect to the arc discharge plasma. Determining the spatial location of nanoparticle synthesis and growth is crucial for understanding the background conditions (e.g. background gas temperature, electron densities ...) in which nanoparticles nucleate and grow in the arc discharge environment. Future work would involve combining the LII diagnostic with other laser-based diagnostics (e.g. Rayleigh scattering, laser-induced fluorescence) for a more comprehensive study of gas-phase nanoparticle synthesis and investigating fundamental basic-science questions related to low temperature plasma physics, and laser-nanoparticle interactions.

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dahms, Rainer N.

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized whichmore » determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. As a result, the significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dahms, Rainer N., E-mail: Rndahms@sandia.gov

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized whichmore » determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. The significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

Understanding the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions

DOE PAGES

Dahms, Rainer N.

2016-04-26

A generalized framework for multi-component liquid injections is presented to understand and predict the breakdown of classic two-phase theory and spray atomization at engine-relevant conditions. The analysis focuses on the thermodynamic structure and the immiscibility state of representative gas-liquid interfaces. The most modern form of Helmholtz energy mixture state equation is utilized which exhibits a unique and physically consistent behavior over the entire two-phase regime of fluid densities. It is combined with generalized models for non-linear gradient theory and for liquid injections to quantify multi-component two-phase interface structures in global thermal equilibrium. Then, the Helmholtz free energy is minimized whichmore » determines the interfacial species distribution as a consequence. This minimal free energy state is demonstrated to validate the underlying assumptions of classic two-phase theory and spray atomization. However, under certain engine-relevant conditions for which corroborating experimental data are presented, this requirement for interfacial thermal equilibrium becomes unsustainable. A rigorously derived probability density function quantifies the ability of the interface to develop internal spatial temperature gradients in the presence of significant temperature differences between injected liquid and ambient gas. Then, the interface can no longer be viewed as an isolated system at minimal free energy. Instead, the interfacial dynamics become intimately connected to those of the separated homogeneous phases. Hence, the interface transitions toward a state in local equilibrium whereupon it becomes a dense-fluid mixing layer. A new conceptual view of a transitional liquid injection process emerges from a transition time scale analysis. Close to the nozzle exit, the two-phase interface still remains largely intact and more classic two-phase processes prevail as a consequence. Further downstream, however, the transition to dense-fluid mixing generally occurs before the liquid length is reached. As a result, the significance of the presented modeling expressions is established by a direct comparison to a reduced model, which utilizes widely applied approximations but fundamentally fails to capture the physical complexity discussed in this paper.« less

The Structure of Liquid and Amorphous Hafnia.

PubMed

Gallington, Leighanne C; Ghadar, Yasaman; Skinner, Lawrie B; Weber, J K Richard; Ushakov, Sergey V; Navrotsky, Alexandra; Vazquez-Mayagoitia, Alvaro; Neuefeind, Joerg C; Stan, Marius; Low, John J; Benmore, Chris J

2017-11-10

Understanding the atomic structure of amorphous solids is important in predicting and tuning their macroscopic behavior. Here, we use a combination of high-energy X-ray diffraction, neutron diffraction, and molecular dynamics simulations to benchmark the atomic interactions in the high temperature stable liquid and low-density amorphous solid states of hafnia. The diffraction results reveal an average Hf-O coordination number of ~7 exists in both the liquid and amorphous nanoparticle forms studied. The measured pair distribution functions are compared to those generated from several simulation models in the literature. We have also performed ab initio and classical molecular dynamics simulations that show density has a strong effect on the polyhedral connectivity. The liquid shows a broad distribution of Hf-Hf interactions, while the formation of low-density amorphous nanoclusters can reproduce the sharp split peak in the Hf-Hf partial pair distribution function observed in experiment. The agglomeration of amorphous nanoparticles condensed from the gas phase is associated with the formation of both edge-sharing and corner-sharing HfO 6,7 polyhedra resembling that observed in the monoclinic phase.

The Structure of Liquid and Amorphous Hafnia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gallington, Leighanne; Ghadar, Yasaman; Skinner, Lawrie

Understanding the atomic structure of amorphous solids is important in predicting and tuning their macroscopic behavior. Here, we use a combination of high-energy X-ray diffraction, neutron diffraction, and molecular dynamics simulations to benchmark the atomic interactions in the high temperature stable liquid and low-density amorphous solid states of hafnia. The diffraction results reveal an average Hf–O coordination number of ~7 exists in both the liquid and amorphous nanoparticle forms studied. The measured pair distribution functions are compared to those generated from several simulation models in the literature. We have also performed ab initio and classical molecular dynamics simulations that showmore » density has a strong effect on the polyhedral connectivity. The liquid shows a broad distribution of Hf–Hf interactions, while the formation of low-density amorphous nanoclusters can reproduce the sharp split peak in the Hf–Hf partial pair distribution function observed in experiment. The agglomeration of amorphous nanoparticles condensed from the gas phase is associated with the formation of both edge-sharing and corner-sharing HfO 6,7 polyhedra resembling that observed in the monoclinic phase.« less

The Structure of Liquid and Amorphous Hafnia

DOE PAGES

Gallington, Leighanne; Ghadar, Yasaman; Skinner, Lawrie; ...

2017-11-10

Understanding the atomic structure of amorphous solids is important in predicting and tuning their macroscopic behavior. Here, we use a combination of high-energy X-ray diffraction, neutron diffraction, and molecular dynamics simulations to benchmark the atomic interactions in the high temperature stable liquid and low-density amorphous solid states of hafnia. The diffraction results reveal an average Hf–O coordination number of ~7 exists in both the liquid and amorphous nanoparticle forms studied. The measured pair distribution functions are compared to those generated from several simulation models in the literature. We have also performed ab initio and classical molecular dynamics simulations that showmore » density has a strong effect on the polyhedral connectivity. The liquid shows a broad distribution of Hf–Hf interactions, while the formation of low-density amorphous nanoclusters can reproduce the sharp split peak in the Hf–Hf partial pair distribution function observed in experiment. The agglomeration of amorphous nanoparticles condensed from the gas phase is associated with the formation of both edge-sharing and corner-sharing HfO 6,7 polyhedra resembling that observed in the monoclinic phase.« less

Large turbulent reservoirs of cold molecular gas around high-redshift starburst galaxies.

PubMed

Falgarone, E; Zwaan, M A; Godard, B; Bergin, E; Ivison, R J; Andreani, P M; Bournaud, F; Bussmann, R S; Elbaz, D; Omont, A; Oteo, I; Walter, F

2017-08-24

Starburst galaxies at the peak of cosmic star formation are among the most extreme star-forming engines in the Universe, producing stars over about 100 million years (ref. 2). The star-formation rates of these galaxies, which exceed 100 solar masses per year, require large reservoirs of cold molecular gas to be delivered to their cores, despite strong feedback from stars or active galactic nuclei. Consequently, starburst galaxies are ideal for studying the interplay between this feedback and the growth of a galaxy. The methylidyne cation, CH + , is a most useful molecule for such studies because it cannot form in cold gas without suprathermal energy input, so its presence indicates dissipation of mechanical energy or strong ultraviolet irradiation. Here we report the detection of CH + (J = 1-0) emission and absorption lines in the spectra of six lensed starburst galaxies at redshifts near 2.5. This line has such a high critical density for excitation that it is emitted only in very dense gas, and is absorbed in low-density gas. We find that the CH + emission lines, which are broader than 1,000 kilometres per second, originate in dense shock waves powered by hot galactic winds. The CH + absorption lines reveal highly turbulent reservoirs of cool (about 100 kelvin), low-density gas, extending far (more than 10 kiloparsecs) outside the starburst galaxies (which have radii of less than 1 kiloparsec). We show that the galactic winds sustain turbulence in the 10-kiloparsec-scale environments of the galaxies, processing these environments into multiphase, gravitationally bound reservoirs. However, the mass outflow rates are found to be insufficient to balance the star-formation rates. Another mass input is therefore required for these reservoirs, which could be provided by ongoing mergers or cold-stream accretion. Our results suggest that galactic feedback, coupled jointly to turbulence and gravity, extends the starburst phase of a galaxy instead of quenching it.

Hydrogen Cracking in Gas Tungsten Arc Welding of an AISI Type 321 Stainless Steel

NASA Astrophysics Data System (ADS)

Rozenak, P.; Unigovski, Ya.; Shneck, R.

The effects of in situ cathodic charging on the tensile properties and susceptibility to cracking of an AISI type 321 stainless steel, welded by the gas tungsten arc welding (GTAW) process, was studied by various treatments. Appearance of delta-ferrite phase in the as-welded steels in our tested conditions was observed with discontinuous grain boundaries (M23C6) and a dense distribution of metal carbides MC ((Ti, Nb)C), which precipitated in the matrix. Shielding gas rates changes the mechanical properties of the welds. Ultimate tensile strength and ductility are increases with the resistance to the environments related the increase of the supplied shielding inert gas rates. Charged specimens, caused mainly in decreases in the ductility of welded specimens. However, more severe decrease in ductility was obtained after post weld heat treatment (PWHT). The fracture of sensitized specimens was predominantly intergranular, whereas the as-welded specimens exhibited massive transgranular regions. Both types of specimen demonstrated narrow brittle zones at the sides of the fracture surface and ductile micro-void coalescences in the middle. Ferrite δ was form after welding with high density of dislocation structures and stacking faults formation and the thin stacking fault plates with e-martensite phase were typically found in the austenitic matrix after the cathodical charging process.

Physical structure and dust reprocessing in a sample of HH jets

NASA Astrophysics Data System (ADS)

Podio, L.; Medves, S.; Bacciotti, F.; Eislöffel, J.; Ray, T.

2009-11-01

Context: Stellar jets are an essential ingredient of the star formation process and a wealth of information can be derived from their characteristic emission-line spectra. Aims: We investigate the physical structure and dust reprocessing in the shocks along the beam of a number of classical Herbig-Haro (HH) jets in the Orion and Lupus molecular clouds (HH 111, HH 1/2, HH 83, HH 24 M/A/E/C, and Sz68). Parameters describing plasma conditions, as well as dust content, are derived as a function of distance from the source and, for HH 111, of gas velocity. Methods: Spectral diagnostic techniques are applied to obtain the jet physical conditions (the electron and total density, ne and n_H, the ionisation fraction, x_e, and the temperature, T_e) from the ratios of selected forbidden lines. The presence of dust grains is investigated by estimating the gas-phase abundance of calcium with respect to its solar value. Results: We find the electron density varies between 0.05-4×103 cm-3, the ionisation fraction xe from 0.01-0.7, the temperature ranges between 0.6-3×104 K, and the hydrogen density between 0.01-6×104 cm-3. Interestingly, in the HH 111 jet, n_e, x_e, and Te peak in the high velocity interval (HVI) of the strongest working surfaces, confirming a prediction from shocks models. Calcium turns out to be depleted with respect to its solar value, but its gas-phase abundance is higher than estimates for the interstellar medium in Orion. The depletion is high (up to 80%) along the low-excited jets, while low or no depletion is measured in those jets which show higher excitation conditions. Moreover, for HH 111 the depletion is lower in the HVI of the fastest shock. Conclusions: Our results confirm the shock structure predicted by models and indicate that shocks occurring along jets, and presumably those present in the launch zone, only partially destroy dust grains and that the efficiency of dust reprocessing strongly depends on shock velocity. However, the high Ca gas-phase abundance estimated in some of the knots, is not well understood in terms of existing models of dust reprocessing in shocks, and indicates that the dust must have been partially reprocessed in the region where the flow originates. Based on observations collected at the European Southern Observatory, La Silla, Chile (ESO programmes 60.C-0398(A). Appendix A is only available in electronic form at http://www.aanda.org

Coupling of Plasmas and Liquids

NASA Astrophysics Data System (ADS)

Lindsay, Alexander David

Plasma-liquids have exciting applications to several important socioeconomic areas, including agriculture, water treatment, and medicine. To realize their application potential, the basic physical and chemical phenomena of plasma-liquid systems must be better understood. Additionally, system designs must be optimized in order to maximize fluxes of critical plasma species to the liquid phase. With objectives to increase understanding of these systems and optimize their applications, we have performed both comprehensive modeling and experimental work. To date, models of plasma-liquids have focused on configurations where diffusion is the dominant transport process in both gas and liquid phases. However, convection plays a key role in many popular plasma source designs, including jets, corona discharges, and torches. In this dissertation, we model momentum, heat, and neutral species mass transfer in a convection-dominated system based on a corona discharge. We show that evaporative cooling produced by gas-phase convection can lead to a significant difference between gas and liquid phase bulk temperatures. Additionally, convection induced in the liquid phase by the gas phase flow substantially increases interfacial mass transfer of hydrophobic species like NO and NO2. Finally, liquid kinetic modeling suggests that concentrations of highly reactive species like OH and ONOOH are several orders of magnitude higher at the interface than in the solution bulk. Subsequent modeling has focused on coupling discharge physics with species transport at and through the interface. An assumption commonly seen in the literature is that interfacial loss coefficients of charged species like electrons are equal to unity. However, there is no experimental evidence to either deny or support this assumption. Without knowing the true interfacial behavior of electrons, we have explored the effects on key plasma-liquid variables of varying interfacial parameters like the electron and energy surface loss coefficients. Within a reasonable range for these parameters, we have demonstrated that the electron density on the gas phase side of the interface can vary by orders of magnitude. Significant effects can also be seen on the gas phase interfacial electron energy. Electron density and energy will play important roles in determining gas phase chemistry in more complex future models; this will in turn feed back into the liquid phase chemistry. To remove this uncertainty in interfacial behavior, we recommend finer scale atomistic or molecular dynamics simulations. Efficient coupling of the highly non-linear discharge physics equations to liquid transport required creation of a new simulation code named Zapdos, built on top of the MOOSE framework. The operation and capabilities of the code are described in this work. Moreover, changes made to the MOOSE framework allowing coupling of physics across subdomain boundaries, necessary for plasma-liquid coupling, are also detailed. In the latter half of this work, we investigate experimental optimization and characterization of plasma-liquid interactions surrounding a unique very high frequency (VHF) plasma discharge. Several geometric configurations are considered. In the most promising set-up, the discharge is pointed upwards and water is pumped through the source's inner conductor until it forms a milimeter thick water layer on top of the powered electrode. This maximizes the amount of charged and neutral species flux received by the aqueous phase as well as the amount of water vapor created in the gas phase. Additionally, the configuration eliminates electrode damage by providing an infinitely renewable liquid surface layer. The presence of large amounts of water vapor and OH radicals is confirmed by optical emission and broadband absorption spectroscopy. Characterization of liquid phase species like NO-3 , NO-2 , and H2O2 is carried out through ion chromatography (IC) and colorimetric measurements. After detailing the design and characterization of our plasma-liquid systems, we illustrate their applications to plant fertilization and wastewater disinfection. In a four-week collaborative experiment with the NCSU greenhouse, plants that received plasma-treated water grew significantly larger than plants that received tap water. This is directly attributable to the approximately hundred mg/L of NO-3 dissolved into solution by the plasma. The VHF source also proved effective at removing several aqueous contaminants designated harmful to humans by the EPA. Air plasma treatment of solutions contaminated with 1,4-dioxane showed log reduction times competitive with other advanced oxidative processes (AOP). Argon treatment of dixoane was an order of magnitude more effective in terms of log reduction time, although the associated costs are significantly higher. Perfluorooctanesulfonic acid (PFOS) proved resistant to several VHF design iterations. However, the water electrode design introduced in the passage above achieved a log reduction in low level PFOS concentrations over the course of twenty five minutes, suggesting that it may be viable as an advanced technology for degradation of persistent perfluorinated compounds. (Abstract shortened by ProQuest.).

Processes for microemulsion polymerization employing novel microemulsion systems

DOEpatents

Beckman, Eric J.; Smith, Richard D.; Fulton, John L.

1990-06-12

This invention is directed to a microemulsion system comprising a first phase including a low-polarity fluid material which is a gas at standard temperature and pressure, and which has a cloud-point density. It also includes a second phase including a polar fluid, typically water, a monomer, preferably a monomer soluble in the polar fluid, and a microemulsion promoter for facilitating the formation of micelles including the monomer in the system. In the subject process, micelles including the monomer are formed in the first phase. A polymerization initiator is introduced into the micelles in the microemulsion system. The monomer is then polymerized in the micelles, preferably in the core of the micelle, to produce a polymeric material having a relatively high molecular weight.

Colloidal gas-liquid condensation of polystyrene latex particles with intermediate kappa a values (5 to 160, a > kappa(-1)).

PubMed

Ishikawa, Masamichi; Kitano, Ryota

2010-02-16

Polystyrene latex particles showed gas-liquid condensation under the conditions of large particle radius (a > kappa(-1)) and intermediate kappa a, where kappa is the Debye-Hückel parameter and a is the particle radius. The particles were dissolved in deionized water containing ethanol from 0 to 77 vol %, settled to the bottom of the glass plate within 1 h, and then laterally moved toward the center of a cell over a 20 h period in reaching a state of equilibrium condensation. All of the suspensions that were 1 and 3 microm in diameter and 0.01-0.20 vol % in concentration realized similar gas-liquid condensation with clear gas-liquid boundaries. In 50 vol % ethanol solvent, additional ethanol was added to enhance the sedimentation force so as to restrict the particles in a monoparticle layer thickness. The coexistence of gas-liquid-solid (crystalline solid) was microscopically recognized from the periphery to the center of the condensates. A phase diagram of the gas-liquid condensation was created as a function of KCl concentration at a particle diameter of 3 microm, 0.10 vol % concentration, and 50:50 water/ethanol solvent at room temperature. The miscibility gap was observed in the concentration range from 1 to 250 microM. There was an upper limit of salt concentration where the phase separation disappeared, showing nearly critical behavior of macroscopic density fluctuation from 250 microM to 1 mM. These results add new experimental evidence to the existence of colloidal gas-liquid condensation and specify conditions of like-charge attraction between particles.

THE MOLECULAR GAS DENSITY IN GALAXY CENTERS AND HOW IT CONNECTS TO BULGES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fisher, David B.; Bolatto, Alberto; Drory, Niv

2013-02-20

In this paper we present gas density, star formation rate (SFR), stellar masses, and bulge-disk decompositions for a sample of 60 galaxies. Our sample is the combined sample of the BIMA SONG, CARMA STING, and PdBI NUGA surveys. We study the effect of using CO-to-H{sub 2} conversion factors that depend on the CO surface brightness, and also that of correcting SFRs for diffuse emission from old stellar populations. We estimate that SFRs in bulges are typically lower by 20% when correcting for diffuse emission. Using the surface brightness dependent conversion factor, we find that over half of the galaxies inmore » our sample have {Sigma}{sub mol} > 100 M {sub Sun} pc{sup -2}. Though our sample is not complete in any sense, our results are enough to rule out the assumption that bulges are uniformly gas-poor systems. We find a trend between gas density of bulges and bulge Sersic index; bulges with lower Sersic index have higher gas density. Those bulges with low Sersic index (pseudobulges) have gas fractions that are similar to that of disks. Conversely, the typical molecular gas fraction in classical bulges is more similar to that of an elliptical galaxy. We also find that there is a strong correlation between bulges with the highest gas surface density and the galaxy being barred. However, we also find that classical bulges with low gas surface density can be barred as well. Our results suggest that understanding the connection between the central surface density of gas in disk galaxies and the presence of bars should also take into account the total gas content of the galaxy. Finally, we show that when using the corrected SFRs and gas densities, the correlation between SFR surface density and gas surface density of bulges is similar to that of disks. This implies that at the scale of the bulges the timescale for converting gas into stars is comparable to those results found in disks.« less

SiO-emitting condensations throughout the envelope of the yellow hypergiant IRC+10420

NASA Astrophysics Data System (ADS)

Wong, Ka Tat

2013-11-01

IRC+10420 is a massive (> 20M_{⊙}), very luminous (> 10^6L_{⊙}) star that is in the rare phase of evolution from the red supergiant to the luminous blue variable or Wolf-Rayet phase. Previous observations reveal that the circumstellar envelope is rich in molecular gas, and can be detected out to a radius of about 8" = 6.0 × 10^{17} cm). Observations in CO also reveal that the global mass-loss rate of IRC+10420 has changed dramatically over the last 6000 years, comprising two major episodes of mass loss lasting for about 1000 and 4000 years respectively separated by period of very low mass-loss rate lasting for about 1000 years. Surprising, previous observation in SiO ((J=2)-1) revealed a ring-like enhancement at a radius of about (1") (7.5 × 10^{16} cm) from the star, contrary to the expectation that SiO molecules should be frozen onto dust grains very close to the star (within ˜10^{16} cm)). This ring-like enhancement has been attributed to a large-scale shock produced by interactions between faster and slower moving portions of the expanding envelope. In this thesis, we mapped the circumstellar envelope in SiO((J=1)-0) to better constrain the physical conditions (gas density, temperature and SiO abundance) in the SiO-emitting gas. We find a similar ring-like enhancement in SiO((J=1)-0) but located further out at a radius of about (2") (1.5 × 10^{17} cm)), and confirm that the SiO emission extends as far out as the CO envelope. The computed SiO((J=2)-1)/SiO((J=1)-0)) line ratio significantly exceeds unity at radius out to about the location of the ring-like enhancement ((2"), and drops to a value of about unity beyond this radius. From a one-dimensional non-local thermodynamic equilibrium model, we explore the physical conditions that can reproduce the observed brightness temperatures in both SiO((J=1)-0) and SiO((J=2)-1) as well as their line ratio as a function of radius. The SiO-emitting gas is required to have a density that is much higher (from a factor of a few to about two orders of magnitude) than has been inferred for the CO-emitting gas at the same radii. The required surface filling factor of the SiO-emitting gas depends on their unknown gas-phase SiO abundance; for an abundance of (˜10^{-5}), as inferred just above the photospheres of low-mass evolved stars, the surface filling factor of these condensations range from (˜0.001) to (˜0.1). Thus, the SiO emission from the envelope of IRC+10420 most likely originates from dense condensations that are immersed in more diffuse gas that produces the bulk of the observed CO emission. We reason that the SiO-emitting condensations correspond to the dust clumps detected in reflected light with the Hubble Space Telescope. These dust clumps are distributed from near the star out to a radius of (2"), spanning the same extent as the peaks of SiO- (and CO-) emitting envelope. We show that these dust clumps are expanding in every direction away from the stars at a velocity that is significantly higher than the CO-emitting gas, and anticipate that shocks thus generated heats up the dust clumps to release SiO into the gas phase.

Dancing drops over vibrating substrates

NASA Astrophysics Data System (ADS)

Borcia, Rodica; Borcia, Ion Dan; Helbig, Markus; Meier, Martin; Egbers, Christoph; Bestehorn, Michael

2017-04-01

We study the motion of a liquid drop on a solid plate simultaneously submitted to horizontal and vertical harmonic vibrations. The investigation is done via a phase field model earlier developed for describing static and dynamic contact angles. The density field is nearly constant in every bulk region (ρ = 1 in the liquid phase, ρ ≈ 0 in the vapor phase) and varies continuously from one phase to the other with a rapid but smooth variation across the interfaces. Complicated explicit boundary conditions along the interface are avoided and captured implicitly by gradient terms of ρ in the hydrodynamic basic equations. The contact angle θ is controlled through the density at the solid substrate ρ S , a free parameter varying between 0 and 1 [R. Borcia, I.D. Borcia, M. Bestehorn, Phys. Rev. E 78, 066307 (2008)]. We emphasize the swaying and the spreading modes, earlier theoretically identified by Benilov and Billingham via a shallow-water model for drops climbing uphill along an inclined plane oscillating vertically [E.S. Benilov, J. Billingham, J. Fluid Mech. 674, 93 (2011)]. The numerical phase field simulations will be completed by experiments. Some ways to prevent the release of the dancing drops along a hydrophobic surface into the gas atmosphere are also discussed in this paper.

Density PDFs of diffuse gas in the Milky Way

NASA Astrophysics Data System (ADS)

Berkhuijsen, E. M.; Fletcher, A.

2012-09-01

The probability distribution functions (PDFs) of the average densities of the diffuse ionized gas (DIG) and the diffuse atomic gas are close to lognormal, especially when lines of sight at |b| < 5∘ and |b|≥ 5∘ are considered separately. Our results provide strong support for the existence of a lognormal density PDF in the diffuse ISM, consistent with a turbulent origin of density structure in the diffuse gas.

Application of the Junge- and Pankow-equation for estimating indoor gas/particle distribution and exposure to SVOCs

NASA Astrophysics Data System (ADS)

Salthammer, Tunga; Schripp, Tobias

2015-04-01

In the indoor environment, distribution and dynamics of an organic compound between gas phase, particle phase and settled dust must be known for estimating human exposure. This, however, requires a detailed understanding of the environmentally important compound parameters, their interrelation and of the algorithms for calculating partitioning coefficients. The parameters of major concern are: (I) saturation vapor pressure (PS) (of the subcooled liquid); (II) Henry's law constant (H); (III) octanol/water partition coefficient (KOW); (IV) octanol/air partition coefficient (KOA); (V) air/water partition coefficient (KAW) and (VI) settled dust properties like density and organic content. For most of the relevant compounds reliable experimental data are not available and calculated gas/particle distributions can widely differ due to the uncertainty in predicted Ps and KOA values. This is not a big problem if the target compound is of low (<10-6 Pa) or high (>10-2 Pa) volatility, but in the intermediate region even small changes in Ps or KOA will have a strong impact on the result. Moreover, the related physical processes might bear large uncertainties. The KOA value can only be used for particle absorption from the gas phase if the organic portion of the particle or dust is high. The Junge- and Pankow-equation for calculating the gas/particle distribution coefficient KP do not consider the physical and chemical properties of the particle surface area. It is demonstrated by error propagation theory and Monte-Carlo simulations that parameter uncertainties from estimation methods for molecular properties and variations of indoor conditions might strongly influence the calculated distribution behavior of compounds in the indoor environment.

First measurement of time evolution of electron temperature profiles with Nd:YAG Thomson scattering system on Heliotron J

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kenmochi, N., E-mail: kemmchi.naoki.62r@st.kyoto-u.ac.jp; Tei, S.; Zang, L.

2014-11-15

A Nd:YAG Thomson scattering system has been developed for Heliotron J. The system consists of two 550 mJ 50 Hz lasers, large collection optics, and 25 radial channel (∼1 cm spatial resolution) interference polychromators. This measurement system achieves a S/N ratio of ∼50 for low-density plasma (n{sub e} ∼ 0.5 × 10{sup 19} m{sup −3}). A time evolution of electron temperature profiles was measured with this system for a high-intensity gas-puff (HIGP) fueling neutral-beam-injection plasma. The peripheral temperature of the higher-density phase after HIGP recovers to the low-density pre-HIGP level, suggesting that improving particle transport in the HIGP plasma maymore » be possible.« less

Studies on Microstructure and Thermoelectric Properties of p-Type Bi-Sb-Te Based Alloys by Gas Atomization and Hot Extrusion Processes

NASA Astrophysics Data System (ADS)

Park, Ki-Chan; Madavali, Babu; Kim, Eun-Bin; Koo, Kyung-Wan; Hong, Soon-Jik

2017-05-01

p-Type Bi2Te3 + 75% Sb2Te3 based thermoelectric materials were fabricated via gas atomization and the hot extrusion process. The gas atomized powder showed a clean surface with a spherical shape, and expanded in a wide particle size distribution (average particle size 50 μm). The phase of the fabricated extruded and R-extruded bars was identified using x-ray diffraction. The relative densities of both the extruded and R-extruded samples were measured by Archimedes principle with ˜98% relative density. The R-extruded bar exhibited finer grain microstructure than that of single extrusion process, which was attributed to a recrystallization mechanism during the fabrication. The R-extruded sample showed improved Vickers hardness compared to the extruded sample due to its fine grain microstructure. The electrical conductivity improved for the extruded sample whereas the Seebeck coefficient decreases due to its high carrier concentration. The peak power factor, ˜4.26 × 10-3 w/mK2 was obtained for the single extrusion sample, which is higher than the R-extrusion sample owing to its high electrical properties.

Effects of the electrical parameters and gas flow rate on the generation of reactive species in liquids exposed to atmospheric pressure plasma jets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baek, Eun Jeong; Joh, Hea Min; Kim, Sun Ja

2016-07-15

In this work, an atmospheric pressure plasma jet was fabricated and studied for plasma–liquid interactions. The plasma jet consists of a quartz-covered pin electrode and outer quartz tube with a tapered nozzle. Using the current–voltage (I-V) and optical emission characteristics of the plasma jet, the plasma density and the speed of the plume were investigated. The optical emission spectra clearly indicated the excited NO, O, OH, N{sub 2}, and N{sub 2}{sup +} in the plasma plumes. Then the plasma jets were applied to the deionized water. We investigated the effects of the operating parameters such as applied voltage, pulse frequency,more » and gas flow rate on the generation of reactive species in the gas and liquid phases. The densities of reactive species including OH radicals were obtained at the plasma–liquid surface and inside the plasma-treated liquids using ultraviolet absorption spectroscopy and chemical probe method. The nitrite concentration was detected by Griess assay. The data are very suggestive that there is a strong correlation among the production of reactive oxygen and nitrogen species (RONS) in the plasmas and liquids.« less