Gas-induced friction and diffusion of rigid rotors

NASA Astrophysics Data System (ADS)

Martinetz, Lukas; Hornberger, Klaus; Stickler, Benjamin A.

2018-05-01

We derive the Boltzmann equation for the rotranslational dynamics of an arbitrary convex rigid body in a rarefied gas. It yields as a limiting case the Fokker-Planck equation accounting for friction, diffusion, and nonconservative drift forces and torques. We provide the rotranslational friction and diffusion tensors for specular and diffuse reflection off particles with spherical, cylindrical, and cuboidal shape, and show that the theory describes thermalization, photophoresis, and the inverse Magnus effect in the free molecular regime.

Interacting Cosmic Rays with Molecular Clouds: A Bremsstrahlung Origin of Diffuse High-energy Emission from the Inner 2°×1° of the Galactic Center

NASA Astrophysics Data System (ADS)

Yusef-Zadeh, F.; Hewitt, J. W.; Wardle, M.; Tatischeff, V.; Roberts, D. A.; Cotton, W.; Uchiyama, H.; Nobukawa, M.; Tsuru, T. G.; Heinke, C.; Royster, M.

2013-01-01

The high-energy activity in the inner few degrees of the Galactic center is traced by diffuse radio, X-ray, and γ-ray emission. The physical relationship between different components of diffuse gas emitting at multiple wavelengths is a focus of this work. We first present radio continuum observations using the Green Bank Telescope and model the nonthermal spectrum in terms of a broken power-law distribution of ~GeV electrons emitting synchrotron radiation. We show that the emission detected by Fermi is primarily due to nonthermal bremsstrahlung produced by the population of synchrotron emitting electrons in the GeV energy range interacting with neutral gas. The extrapolation of the electron population measured from radio data to low and high energies can also explain the origin of Fe I 6.4 keV line and diffuse TeV emission, as observed with Suzaku, XMM-Newton, Chandra, and the H.E.S.S. observatories. The inferred physical quantities from modeling multiwavelength emission in the context of bremsstrahlung emission from the inner ~300 × 120 pc of the Galactic center are constrained to have the cosmic-ray ionization rate ~1-10 × 10-15 s-1, molecular gas heating rate elevating the gas temperature to 75-200 K, fractional ionization of molecular gas 10-6-10-5, large-scale magnetic field 10-20 μG, the density of diffuse and dense molecular gas ~100 and ~103 cm-3 over 300 pc and 50 pc path lengths, and the variability of Fe I Kα 6.4 keV line emission on yearly timescales. Important implications of our study are that GeV electrons emitting in radio can explain the GeV γ-rays detected by Fermi and that the cosmic-ray irradiation model, like the model of the X-ray irradiation triggered by past activity of Sgr A*, can also explain the origin of the variable 6.4 keV emission from Galactic center molecular clouds.

INTERACTING COSMIC RAYS WITH MOLECULAR CLOUDS: A BREMSSTRAHLUNG ORIGIN OF DIFFUSE HIGH-ENERGY EMISSION FROM THE INNER 2 Degree-Sign Multiplication-Sign 1 Degree-Sign OF THE GALACTIC CENTER

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

Yusef-Zadeh, F.; Roberts, D. A.; Royster, M.

2013-01-01

The high-energy activity in the inner few degrees of the Galactic center is traced by diffuse radio, X-ray, and {gamma}-ray emission. The physical relationship between different components of diffuse gas emitting at multiple wavelengths is a focus of this work. We first present radio continuum observations using the Green Bank Telescope and model the nonthermal spectrum in terms of a broken power-law distribution of {approx}GeV electrons emitting synchrotron radiation. We show that the emission detected by Fermi is primarily due to nonthermal bremsstrahlung produced by the population of synchrotron emitting electrons in the GeV energy range interacting with neutral gas.more » The extrapolation of the electron population measured from radio data to low and high energies can also explain the origin of Fe I 6.4 keV line and diffuse TeV emission, as observed with Suzaku, XMM-Newton, Chandra, and the H.E.S.S. observatories. The inferred physical quantities from modeling multiwavelength emission in the context of bremsstrahlung emission from the inner {approx}300 Multiplication-Sign 120 pc of the Galactic center are constrained to have the cosmic-ray ionization rate {approx}1-10 Multiplication-Sign 10{sup -15} s{sup -1}, molecular gas heating rate elevating the gas temperature to 75-200 K, fractional ionization of molecular gas 10{sup -6}-10{sup -5}, large-scale magnetic field 10-20 {mu}G, the density of diffuse and dense molecular gas {approx}100 and {approx}10{sup 3} cm{sup -3} over 300 pc and 50 pc path lengths, and the variability of Fe I K{alpha} 6.4 keV line emission on yearly timescales. Important implications of our study are that GeV electrons emitting in radio can explain the GeV {gamma}-rays detected by Fermi and that the cosmic-ray irradiation model, like the model of the X-ray irradiation triggered by past activity of Sgr A*, can also explain the origin of the variable 6.4 keV emission from Galactic center molecular clouds.« less

An Experimental and Computational Evaluation of the Importance of Molecular Diffusion in Gas Gravity Currents

NASA Astrophysics Data System (ADS)

Herman, Jeremy J.

The accidental release of hazardous, denser-than-air gases during their transport or manufacture is a vital area of study for process safety researchers. This project examines the importance of molecular diffusion on the developing concentration field of a gas gravity current released into a calm environment. Questions which arose from the unexpectedly severe explosion in 2005 at Buncefield, England were of particular interest. The accidental overfilling of a large tank with gasoline on a completely calm morning led to a massive open air explosion. Forensic evidence showed that at the time of ignition, a vapor cloud, most of which now appears to have been within the flammability limits, covered approximately 120,000 m2. Neither the severity of the explosion, nor the size of the vapor cloud would have been anticipated. Experiments were conducted in which carbon dioxide was released from a sunken source into a one meter wide channel devoid of any wind. These experiments were designed in such a way as to mitigate the formation of a raised head at the front of the gravity current which would have resulted in turbulent entrainment of air. This was done to create a flow in which molecular diffusion was the controlling form of mixing between the carbon dioxide and air. Concentration measurements were taken using flame ionization detection at varying depths and down channel locations. A model of the experiments was developed using COMSOL Multiphysics. The only form of mixing allowed between carbon dioxide and air in the model was molecular diffusion. In this manner the accuracy of the assertion that molecular diffusion was controlling in our experiments was checked and verified. Experimental measurements showed a large variation of gas concentration with depth of the gravity current at the very beginning of the channel where the gas emerged up from the sunken source and began flowing down channel. Due to this variation, molecular diffusion caused the vertical concentration profile to get more uniform as the gravity current flowed down the channel. A COMSOL model was developed which showed an overall increase in the depth of the flammable region of a cloud with increasing time, due to this effect.

Time-dependent gas-liquid interaction in molecular-sized nanopores.

PubMed

Sun, Yueting; Li, Penghui; Qiao, Yu; Li, Yibing

2014-10-08

Different from a bulk phase, a gas nanophase can have a significant effect on liquid motion. Herein we report a series of experimental results on molecular behaviors of water in a zeolite β of molecular-sized nanopores. If sufficient time is provided, the confined water molecules can be "locked" inside a nanopore; otherwise, gas nanophase provides a driving force for water "outflow". This is due to the difficult molecular site exchanges and the relatively slow gas-liquid diffusion in the nanoenvironment. Depending on the loading rate, the zeolite β/water system may exhibit either liquid-spring or energy-absorber characteristics.

Diffusion of gas mixtures in the sI hydrate structure

NASA Astrophysics Data System (ADS)

Waage, Magnus H.; Trinh, Thuat T.; van Erp, Titus S.

2018-06-01

Replacing methane with carbon dioxide in gas hydrates has been suggested as a way of harvesting methane, while at the same time storing carbon dioxide. Experimental evidence suggests that this process is facilitated if gas mixtures are used instead of pure carbon dioxide. We studied the free energy barriers for diffusion of methane, carbon dioxide, nitrogen, and hydrogen in the sI hydrate structure using molecular simulation techniques. Cage hops between neighboring cages were considered with and without a water vacancy and with a potential inclusion of an additional gas molecule in either the initial or final cage. Our results give little evidence for enhanced methane and carbon dioxide diffusion if nitrogen is present as well. However, the inclusion of hydrogen seems to have a substantial effect as it diffuses rapidly and can easily enter occupied cages, which reduces the barriers of diffusion for the gas molecules that co-occupy a cage with hydrogen.

Red Fluorescent Line Emission from Hydrogen Molecules in Diffuse Molecular Clouds

NASA Technical Reports Server (NTRS)

Neufeld, David A.; Spaans, Marco

1996-01-01

We have modeled the fluorescent pumping of electronic and vibrational emissions of molecular hydrogen (H2) within diffuse molecular clouds that are illuminated by ultraviolet continuum radiation. Fluorescent line intensities are predicted for transitions at ultraviolet, infrared, and red visible wavelengths as functions of the gas density, the visual extinction through the cloud, and the intensity of the incident UV continuum radiation. The observed intensity in each fluorescent transition is roughly proportional to the integrated rate of H2 photodissociation along the line of sight. Although the most luminous fluorescent emissions detectable from ground-based observatories lie at near-infrared wavelengths, we argue that the lower sky brightness at visible wavelengths makes the red fluorescent transitions a particularly sensitive probe. Fabry-Perot spectrographs of the type that have been designed to observe very faint diffuse Ha emissions are soon expected to yield sensitivities that will be adequate to detect H2 vibrational emissions from molecular clouds that are exposed to ultraviolet radiation no stronger than the mean radiation field within the Galaxy. Observations of red H2 fluorescent emission together with cospatial 21 cm H I observations could serve as a valuable probe of the gas density in diffuse molecular clouds.

Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field.

PubMed

García-Pérez, E; Serra-Crespo, P; Hamad, S; Kapteijn, F; Gascon, J

2014-08-14

Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations of gas adsorption and diffusion of carbon dioxide and methane in NH2-MIL-53(Al) are carried out using a linear combination of two crystallographic structures with rigid force fields. Once the interactions of carbon dioxide molecules and the bridging hydroxyls groups of the framework are optimized, an excellent match is found for simulations and experimental data for the adsorption of methane and carbon dioxide, including the stepwise uptake due to the breathing effect. In addition, diffusivities of pure components are calculated. The pore expansion by the breathing effect influences the self-diffusion mechanism and much higher diffusivities are observed at relatively high adsorbate loadings. This work demonstrates that using a rigid force field combined with a minimum number of experiments, reproduces adsorption and simulates diffusion of carbon dioxide and methane in the flexible metal-organic framework NH2-MIL-53(Al).

Nonisothermal Brownian motion: Thermophoresis as the macroscopic manifestation of thermally biased molecular motion.

PubMed

Brenner, Howard

2005-12-01

A quiescent single-component gravity-free gas subject to a small steady uniform temperature gradient T, despite being at rest, is shown to experience a drift velocity UD=-D* gradient ln T, where D* is the gas's nonisothermal self-diffusion coefficient. D* is identified as being the gas's thermometric diffusivity alpha. The latter differs from the gas's isothermal isotopic self-diffusion coefficient D, albeit only slightly. Two independent derivations are given of this drift velocity formula, one kinematical and the other dynamical, both derivations being strictly macroscopic in nature. Within modest experimental and theoretical uncertainties, this virtual drift velocity UD=-alpha gradient ln T is shown to be constitutively and phenomenologically indistinguishable from the well-known experimental and theoretical formulas for the thermophoretic velocity U of a macroscopic (i.e., non-Brownian) non-heat-conducting particle moving under the influence of a uniform temperature gradient through an otherwise quiescent single-component rarefied gas continuum at small Knudsen numbers. Coupled with the size independence of the particle's thermophoretic velocity, the empirically observed equality, U=UD, leads naturally to the hypothesis that these two velocities, the former real and the latter virtual, are, in fact, simply manifestations of the same underlying molecular phenomenon, namely the gas's Brownian movement, albeit biased by the temperature gradient. This purely hydrodynamic continuum-mechanical equality is confirmed by theoretical calculations effected at the kinetic-molecular level on the basis of an existing solution of the Boltzmann equation for a quasi-Lorentzian gas, modulo small uncertainties pertaining to the choice of collision model. Explicitly, this asymptotically valid molecular model allows the virtual drift velocity UD of the light gas and the thermophoretic velocity U of the massive, effectively non-Brownian, particle, now regarded as the tracer particle of the light gas's drift velocity, to each be identified with the Chapman-Enskog "thermal diffusion velocity" of the quasi-Lorentzian gas, here designated by the symbol UM/M, as calculated by de la Mora and Mercer. It is further pointed out that, modulo the collective uncertainties cited above, the common velocities UD,U, and UM/M are identical to the single-component gas's diffuse volume current jv, the latter representing yet another, independent, strictly continuum-mechanical concept. Finally, comments are offered on the extension of the single-component drift velocity notion to liquids, and its application towards rationalizing Soret thermal-diffusion separation phenomena in quasi-Lorentzian liquid-phase binary mixtures composed of disparately sized solute and solvent molecules, with the massive Brownian solute molecules (e.g., colloidal particles) present in disproportionately small amounts relative to that of the solvent.

Time-dependent Gas-liquid Interaction in Molecular-sized Nanopores

PubMed Central

Sun, Yueting; Li, Penghui; Qiao, Yu; Li, Yibing

2014-01-01

Different from a bulk phase, a gas nanophase can have a significant effect on liquid motion. Herein we report a series of experimental results on molecular behaviors of water in a zeolite β of molecular-sized nanopores. If sufficient time is provided, the confined water molecules can be “locked” inside a nanopore; otherwise, gas nanophase provides a driving force for water “outflow”. This is due to the difficult molecular site exchanges and the relatively slow gas-liquid diffusion in the nanoenvironment. Depending on the loading rate, the zeolite β/water system may exhibit either liquid-spring or energy-absorber characteristics. PMID:25293525

Influence of mass diffusion on the stability of thermophoretic growth of a solid from the vapor phase

NASA Technical Reports Server (NTRS)

Castillo, J. L.; Garcia-Ybarra, P. L.; Rosner, D. E.

1991-01-01

The stability of solid planar growth from a binary vapor phase with a condensing species dilute in a carrier gas is examined when the ratio of depositing to carrier species molecular mass is large and the main diffusive transport mechanism is thermal diffusion. It is shown that a deformation of the solid-gas interface induces a deformation of the gas phase isotherms that increases the thermal gradients and thereby the local mass deposition rate at the crests and reduces them at the valleys. The initial surface deformation is enhanced by the modified deposition rates in the absence of appreciable Fick/Brownian diffusion and interfacial energy effects.

FIRST CONNECTION BETWEEN COLD GAS IN EMISSION AND ABSORPTION: CO EMISSION FROM A GALAXY–QUASAR PAIR

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

Neeleman, Marcel; Prochaska, J. Xavier; Zwaan, Martin A.

2016-04-01

We present the first detection of molecular emission from a galaxy selected to be near a projected background quasar using the Atacama Large Millimeter/submillimeter Array (ALMA). The ALMA detection of CO(1−0) emission from the z = 0.101 galaxy toward quasar PKS 0439–433 is coincident with its stellar disk and yields a molecular gas mass of M{sub mol} ≈ 4.2 × 10{sup 9} M{sub ⊙} (for a Galactic CO-to-H{sub 2} conversion factor), larger than the upper limit on its atomic gas mass. We resolve the CO velocity field, obtaining a rotational velocity of 134 ± 11 km s{sup −1} and a resultant dynamical mass of ≥4 × 10{sup 10} M{sub ⊙}.more » Despite its high metallicity and large molecular mass, the z = 0.101 galaxy has a low star formation rate, implying a large gas consumption timescale, larger than that typical of late-type galaxies. Most of the molecular gas is hence likely to be in a diffuse extended phase, rather than in dense molecular clouds. By combining the results of emission and absorption studies, we find that the strongest molecular absorption component toward the quasar cannot arise from the molecular disk, but is likely to arise from diffuse gas in the galaxy’s circumgalactic medium. Our results emphasize the potential of combining molecular and stellar emission line studies with optical absorption line studies to achieve a more complete picture of the gas within and surrounding high-redshift galaxies.« less

Pore-scale lattice Boltzmann simulation of micro-gaseous flow considering surface diffusion effect

DOE PAGES

Wang, Junjian; Kang, Qinjun; Chen, Li; ...

2016-11-21

Some recent studies have shown that adsorbed gas and its surface diffusion have profound influence on micro-gaseous flow through organic pores in shale gas reservoirs. Here, a multiple-relaxation-time (MRT) LB model is adopted to estimate the apparent permeability of organic shale and a new boundary condition, which combines Langmuir adsorption theory with Maxwellian diffusive reflection boundary condition, is proposed to capture gas slip and surface diffusion of adsorbed gas. The simulation results match well with previous studies carried out using Molecular Dynamics (MD) and show that Maxwell slip boundary condition fails to characterize gas transport in the near wall regionmore » under the influence of the adsorbed gas. The total molar flux can be either enhanced or reduced depending on variations in adsorbed gas coverage and surface diffusion velocity. The effects of pore width, pressure as well as Langmuir properties on apparent permeability of methane transport in organic pores are further studied. It is found that the surface transport plays a significant role in determining the apparent permeability, and the variation of apparent permeability with pore size and pressure is affected by the adsorption and surface diffusion.« less

Resonant acoustic measurement of vapor phase transport phenomenon in porous media

NASA Astrophysics Data System (ADS)

Schuhmann, Richard; Garrett, Steven

2002-05-01

Diffusion of gases through porous media is commonly described using Fick's law and is characterized by a gas diffusion coefficient modified by a media-specific tortuosity parameter. A phase-locked-loop resonance frequency tracker [J. Acoust. Soc. Am. 108, 2520 (2000)] has been upgraded with an insulated copper resonator and a bellows-sealed piston instrumented with an accelerometer. Average system stability (temperature divided by frequency squared) is about 180 ppm. Glass-bead-filled cores of different lengths are fitted into an o-ring sealed opening at the top of the resonator. The rate at which the tracer gas is replaced by air within the resonator is controlled by the core's diffusion constant. Mean molecular weight of the gas mixture in the resonator is determined in real time from the ratio of the absolute temperature to the square of the fundamental acoustic resonance frequency. Molecular weight of the gas mixture is determined approximately six times per minute. Changes in the gas mixture concentration are exponential in time (within 0.1%) over nearly two decades in concentration. We will report diffusion constants for two different sizes of glass beads, in samples of five different lengths, using two different tracer gases, to establish the validity of this approach. [Work supported by ONR.

Chemistry and Evolution of Interstellar Clouds

NASA Technical Reports Server (NTRS)

Wooden, D. H.; Charnley, S. B.; Ehrenfreund, P.

2003-01-01

In this chapter we describe how elements have been and are still being formed in the galaxy and how they are transformed into the reservoir of materials present at the time of formation of our protosolar nebula. We discuss the global cycle of matter, beginning at its formation site in stars, where it is ejected through winds and explosions into the diffuse interstellar medium. In the next stage of the global cycle occurs in cold, dense molecular clouds, where the complexity of molecules and ices increases relative to the diffuse ISM.. When a protostar forms in a dense core within a molecular cloud, it heats the surrounding infalling matter warms and releases molecules from the solid phase into the gas phase in a warm, dense core, sponsoring a rich gas-phase chemistry. Some material from the cold and warm regions within molecular clouds probably survives as interstellar matter in the protostellar disk. For the diffuse ISM, for cold, dense clouds, and for dense-warm cores, the physio-chemical processes that occur within the gas and solid phases are discussed in detail.

Where is OH and Does It Trace the Dark Molecular Gas (DMG)?

NASA Astrophysics Data System (ADS)

Li, Di; Tang, Ningyu; Nguyen, Hiep; Dawson, J. R.; Heiles, Carl; Xu, Duo; Pan, Zhichen; Goldsmith, Paul F.; Gibson, Steven J.; Murray, Claire E.; Robishaw, Tim; McClure-Griffiths, N. M.; Dickey, John; Pineda, Jorge; Stanimirović, Snežana; Bronfman, L.; Troland, Thomas; PRIMO Collaboration

2018-03-01

Hydroxyl (OH) is expected to be abundant in diffuse interstellar molecular gas because it forms along with H2 under similar conditions and forms within a similar extinction range. We have analyzed absorption measurements of OH at 1665 MHz and 1667 MHz toward 44 extragalactic continuum sources, together with the J = 1–0 transitions of 12CO, 13CO, and C18O, and the J = 2–1 transition of 12CO. The excitation temperatures of OH were found to follow a modified lognormal distribution f({T}ex})\\propto \\tfrac{1}{\\sqrt{2π }σ }\\exp ≤ft[-\\tfrac{{[{ln}({T}ex})-{ln}(3.4{{K}})]}2}{2{σ }2}\\right], the peak of which is close to the temperature of the Galactic emission background (CMB+synchrotron). In fact, 90% of the OH has excitation temperatures within 2 K of the Galactic background at the same location, providing a plausible explanation for the apparent difficulty of mapping this abundant molecule in emission. The opacities of OH were found to be small and to peak around 0.01. For gas at intermediate extinctions (AV ∼ 0.05–2 mag), the detection rate of OH with a detection limit N(OH) ≃ 1012 cm‑2 is approximately independent of AV. We conclude that OH is abundant in the diffuse molecular gas and OH absorption is a good tracer of “dark molecular gas (DMG).” The measured fraction of DMG depends on the assumed detection threshold of the CO data set. The next generation of highly sensitive low-frequency radio telescopes, such as FAST and SKA, will make feasible the systematic inventory of diffuse molecular gas through decomposing, in velocity, the molecular (e.g., OH and CH) absorption profiles toward background continuum sources with numbers exceeding what is currently available by orders of magnitude.

A Fiber Optic Interferometric Sensor Platform for Determining Gas Diffusivity in Zeolite Films.

PubMed

Yang, Ruidong; Xu, Zhi; Zeng, Shixuan; Jing, Wenheng; Trontz, Adam; Dong, Junhang

2018-04-04

Fiber optic interferometer (FOI) sensors have been fabricated by directly growing pure-silica MFI-type zeolite (i.e., silicalite) films on straight-cut endfaces of single-mode communication optical fibers. The FOI sensor has been demonstrated for determining molecular diffusivity in the zeolite by monitoring the temporal response of light interference from the zeolite film during the dynamic process of gas adsorption. The optical thickness of the zeolite film depends on the amount of gas adsorption that causes the light interference to shift upon loading molecules into the zeolitic channels. Thus, the time-dependence of the optical signal reflected from the coated zeolite film can represent the adsorption uptake curve, which allows computation of the diffusivity using models derived from the Fick’s Law equations. In this study, the diffusivity of isobutane in silicalite has been determined by the new FOI sensing method, and the results are in good agreement with literature values obtained by various conventional macroscopic techniques. The FOI sensor platform, because of its robustness and small size, could be useful for studying molecular diffusion in zeolitic materials under conditions that are inaccessible to the existing techniques.

Bubble Formation Modeling in IE-911

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

Fondeur, F.F.

2000-09-27

The author used diffusion modeling to determine the hydrogen and oxygen concentration inside IE-911. The study revealed gas bubble nucleation will not occur in the bulk solution inside the pore or on the pore wall. This finding results from the fast oxygen and hydrogen gas molecular diffusion and a very confined pore space. The net steady state concentration of these species inside the pore proves too low to drive bubble nucleation. This study did not investigate other gas bubble nucleating mechanism such as suspended particles in solution.

Theory and Experiment of Binary Diffusion Coefficient of n-Alkanes in Dilute Gases.

PubMed

Liu, Changran; McGivern, W Sean; Manion, Jeffrey A; Wang, Hai

2016-10-10

Binary diffusion coefficients were measured for n-pentane, n-hexane, and n-octane in helium and of n-pentane in nitrogen over the temperature range of 300 to 600 K, using reversed-flow gas chromatography. A generalized, analytical theory is proposed for the binary diffusion coefficients of long-chain molecules in simple diluent gases, taking advantage of a recently developed gas-kinetic theory of the transport properties of nanoslender bodies in dilute free-molecular flows. The theory addresses the long-standing question about the applicability of the Chapman-Enskog theory in describing the transport properties of nonspherical molecular structures, or equivalently, the use of isotropic potentials of interaction for a roughly cylindrical molecular structure such as large normal alkanes. An approximate potential energy function is proposed for the intermolecular interaction of long-chain n-alkane with typical bath gases. Using this potential and the analytical theory for nanoslender bodies, we show that the diffusion coefficients of n-alkanes in typical bath gases can be treated by the resulting analytical model accurately, especially for compounds larger than n-butane.

Simulation of radiation driven fission gas diffusion in UO 2, ThO 2 and PuO 2

DOE PAGES

Cooper, Michael William D.; Stanek, Christopher Richard; Turnbull, James Anthony; ...

2016-12-01

Below 1000 K it is thought that fission gas diffusion in nuclear fuel during irradiation occurs through atomic mixing due to radiation damage. Here we present a molecular dynamics (MD) study of Xe, Kr, Th, U, Pu and O diffusion due to irradiation. It is concluded that the ballistic phase does not sufficiently account for the experimentally observed diffusion. Thermal spike simulations are used to confirm that electronic stopping remedies the discrepancy with experiment and the predicted diffusivities lie within the scatter of the experimental data. Here, our results predict that the diffusion coefficients are ordered such that D* 0more » > D* Kr > D* Xe > D* U. For all species >98.5% of diffusivity is accounted for by electronic stopping. Fission gas diffusivity was not predicted to vary significantly between ThO 2, UO 2 and PuO 2, indicating that this process would not change greatly for mixed oxide fuels.« less

Interlinked Test Results for Fusion Fuel Processing and Blanket Tritium Recovery Systems Using Cryogenic Molecular Sieve Bed

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

Yamanishi, Toshihiko; Hayashi, Takumi; Kawamura, Yoshinori

2005-07-15

A simulated fuel processing (cryogenic distillation columns and a palladium diffuser) and CMSB (cryogenic molecular sieve bed) systems were linked together, and were operated. The validity of the CMSB was discussed through this experiment as an integrated system for the recovery of blanket tritium. A gas stream of hydrogen isotopes and He was supplied to the CMSB as the He sweep gas in blanket of a fusion reactor. After the breakthrough of tritium was observed, regeneration of the CMSB was carried out by evacuating and heating. The hydrogen isotopes were finally recovered by the diffuser. At first, only He gasmore » was sent by the evacuating. The hydrogen isotopes gas was then rapidly released by the heating. The system worked well against the above drastic change of conditions. The amount of hydrogen isotopes gas finally recovered by the diffuser was in good agreement with that adsorbed by the CMSB. The dynamic behaviors (breakthrough and regeneration) of the system were explained well by a set of basic codes.« less

Gas-film coefficients for the volatilization of ketones from water

USGS Publications Warehouse

Rathbun, R.E.; Tai, D.Y.

1986-01-01

Volatilization is a significant process in determining the fate of many organic compounds in streams and rivers. Quantifying this process requires knowledge of the mass-transfer coefficient from water, which is a function of the gas-film and liquid-film coefficients. The gas-film coefficient can be determined by measuring the flux for the volatilization of pure organic liquids. Volatilization fluxes for acetone, 2-butanone, 2-pentanone, 3-pentanone, 4-methyl-2-pentanone, 2-heptanone, and 2-octanone were measured in the laboratory over a range of temperatures. Gas-film coefficients were then calculated from these fluxes and from vapor pressure data from the literature. An equation was developed for predicting the volatilization flux of pure liquid ketones as a function of vapor pressure and molecular weight. Large deviations were found for acetone, and these were attributed to the possibility that acetone may be hydrogen bonded. A second equation for predicting the flux as a function of molecular weight and temperature resulted in large deviations for 4methyl-2-pentanone. These deviations were attributed to the branched structure of this ketone. Four factors based on the theory of volatilization and relating the volatilization flux or rate to the vapor pressure, molecular weight, temperature, and molecular diffusion coefficient were not constant as suggested by the literature. The factors generally increased with molecular weight and with temperature. Values for acetone corresponded to ketones with a larger molecular weight, and the acetone factors showed the greatest dependence on temperature. Both of these results are characteristic of compounds that are hydrogen bonded. Relations from the literature commonly used for describing the dependence of the gas-film coefficient on molecular weight and molecular diffusion coefficient were not applicable to the ketone gas-film coefficients. The dependence on molecular weight and molecular diffusion coefficient was in general U-shaped with the largest coefficients observed for acetone, the next largest for 2octanone, and the smallest for 2-pentanone and 3-pentanone. The gas-film coefficient for acetone was much more dependent on temperature than were the coefficients for the other ketones. Such behavior is characteristic of hydrogen-bonded substances. Temperature dependencies of the other ketones were about twice the theoretical value, but were comparable to a literature value for water. Ratios of the ketone gas-film coefficients to the gasfilm coefficients for the evaporation of water were approximately constant for all the ketones except for acetone, whose values were considerably larger. The ratios increased with temperature; however, the increases were small except for acetone. These ratios can be combined with an equation from the literaure for predicting the gasfilm coefficient for evaporation of water from a canal to predict the gas-film coefficients for the volatilization of ketones from streams and rivers.

Solvent Exchange Leading to Nanobubble Nucleation: A Molecular Dynamics Study

PubMed Central

2017-01-01

The solvent exchange procedure has become the most-used protocol to produce surface nanobubbles, while the molecular mechanisms behind the solvent exchange are far from being fully understood. In this paper, we build a simple model and use molecular dynamics simulations to investigate the dynamic characteristics of solvent exchange for producing nanobubbles. We find that at the first stage of solvent exchange, there exists an interface between interchanging solvents of different gas solubility. This interface moves toward the substrate gradually as the exchange process proceeds. Our simulations reveal directed diffusion of gas molecules against the gas concentration gradient, driven by the solubility gradient of the liquid composition across the moving solvent–solvent interface. It is this directed diffusion that causes gas retention and produces a local gas oversaturation much higher near the substrate than far from it. At the second stage of solvent exchange, the high local gas oversaturation leads to bubble nucleation either on the solid surface or in the bulk solution, which is found to depend on the substrate hydrophobicity and the degree of local gas oversaturation. Our findings suggest that solvent exchange could be developed into a standard procedure to produce oversaturation and used to a variety of nucleation applications other than generating nanobubbles. PMID:28742364

Free molecular collision cross section calculation methods for nanoparticles and complex ions with energy accommodation

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

Larriba, Carlos, E-mail: clarriba@umn.edu; Hogan, Christopher J.

2013-10-15

The structures of nanoparticles, macromolecules, and molecular clusters in gas phase environments are often studied via measurement of collision cross sections. To directly compare structure models to measurements, it is hence necessary to have computational techniques available to calculate the collision cross sections of structural models under conditions matching measurements. However, presently available collision cross section methods contain the underlying assumption that collision between gas molecules and structures are completely elastic (gas molecule translational energy conserving) and specular, while experimental evidence suggests that in the most commonly used background gases for measurements, air and molecular nitrogen, gas molecule reemission ismore » largely inelastic (with exchange of energy between vibrational, rotational, and translational modes) and should be treated as diffuse in computations with fixed structural models. In this work, we describe computational techniques to predict the free molecular collision cross sections for fixed structural models of gas phase entities where inelastic and non-specular gas molecule reemission rules can be invoked, and the long range ion-induced dipole (polarization) potential between gas molecules and a charged entity can be considered. Specifically, two calculation procedures are described detail: a diffuse hard sphere scattering (DHSS) method, in which structures are modeled as hard spheres and collision cross sections are calculated for rectilinear trajectories of gas molecules, and a diffuse trajectory method (DTM), in which the assumption of rectilinear trajectories is relaxed and the ion-induced dipole potential is considered. Collision cross section calculations using the DHSS and DTM methods are performed on spheres, models of quasifractal aggregates of varying fractal dimension, and fullerene like structures. Techniques to accelerate DTM calculations by assessing the contribution of grazing gas molecule collisions (gas molecules with altered trajectories by the potential interaction) without tracking grazing trajectories are further discussed. The presented calculation techniques should enable more accurate collision cross section predictions under experimentally relevant conditions than pre-existing approaches, and should enhance the ability of collision cross section measurement schemes to discern the structures of gas phase entities.« less

Two γ-ray bursts from dusty regions with little molecular gas.

PubMed

Hatsukade, B; Ohta, K; Endo, A; Nakanishi, K; Tamura, Y; Hashimoto, T; Kohno, K

2014-06-12

Long-duration γ-ray bursts are associated with the explosions of massive stars and are accordingly expected to reside in star-forming regions with molecular gas (the fuel for star formation). Previous searches for carbon monoxide (CO), a tracer of molecular gas, in burst host galaxies did not detect any emission. Molecules have been detected as absorption in the spectra of γ-ray burst afterglows, and the molecular gas is similar to the translucent or diffuse molecular clouds of the Milky Way. Absorption lines probe the interstellar medium only along the line of sight, so it is not clear whether the molecular gas represents the general properties of the regions where the bursts occur. Here we report spatially resolved observations of CO line emission and millimetre-wavelength continuum emission in two galaxies hosting γ-ray bursts. The bursts happened in regions rich in dust, but not particularly rich in molecular gas. The ratio of molecular gas to dust (<9-14) is significantly lower than in star-forming regions of the Milky Way and nearby star-forming galaxies, suggesting that much of the dense gas where stars form has been dissipated by other massive stars.

Superdiffusive gas recovery from nanopores

NASA Astrophysics Data System (ADS)

Wu, Haiyi; He, Yadong; Qiao, Rui

2016-11-01

Understanding the recovery of gas from reservoirs featuring pervasive nanopores is essential for effective shale gas extraction. Classical theories cannot accurately predict such gas recovery and many experimental observations are not well understood. Here we report molecular simulations of the recovery of gas from single nanopores, explicitly taking into account molecular gas-wall interactions. We show that, in very narrow pores, the strong gas-wall interactions are essential in determining the gas recovery behavior both quantitatively and qualitatively. These interactions cause the total diffusion coefficients of the gas molecules in nanopores to be smaller than those predicted by kinetic theories, hence slowing down the rate of gas recovery. These interactions also lead to significant adsorption of gas molecules on the pore walls. Because of the desorption of these gas molecules during gas recovery, the gas recovery from the nanopore does not exhibit the usual diffusive scaling law (i.e., the accumulative recovery scales as R ˜t1 /2 ) but follows a superdiffusive scaling law R ˜tn (n >0.5 ), which is similar to that observed in some field experiments. For the system studied here, the superdiffusive gas recovery scaling law can be captured well by continuum models in which the gas adsorption and desorption from pore walls are taken into account using the Langmuir model.

Demonstrating Diffusion

ERIC Educational Resources Information Center

Foy, Barry G.

1977-01-01

Two demonstrations are described. Materials and instructions for demonstrating movement of molecules into cytoplasm using agar blocks, phenolphthalein, and sodium hydroxide are given. A simple method for demonstrating that the rate of diffusion of a gas is inversely proportional to its molecular weight is also presented. (AJ)

Tritium waste package

DOEpatents

Rossmassler, Rich; Ciebiera, Lloyd; Tulipano, Francis J.; Vinson, Sylvester; Walters, R. Thomas

1995-01-01

A containment and waste package system for processing and shipping tritium xide waste received from a process gas includes an outer drum and an inner drum containing a disposable molecular sieve bed (DMSB) seated within outer drum. The DMSB includes an inlet diffuser assembly, an outlet diffuser assembly, and a hydrogen catalytic recombiner. The DMSB absorbs tritium oxide from the process gas and converts it to a solid form so that the tritium is contained during shipment to a disposal site. The DMSB is filled with type 4A molecular sieve pellets capable of adsorbing up to 1000 curies of tritium. The recombiner contains a sufficient amount of catalyst to cause any hydrogen add oxygen present in the process gas to recombine to form water vapor, which is then adsorbed onto the DMSB.

Tritium waste package

DOEpatents

Rossmassler, R.; Ciebiera, L.; Tulipano, F.J.; Vinson, S.; Walters, R.T.

1995-11-07

A containment and waste package system for processing and shipping tritium oxide waste received from a process gas includes an outer drum and an inner drum containing a disposable molecular sieve bed (DMSB) seated within the outer drum. The DMSB includes an inlet diffuser assembly, an outlet diffuser assembly, and a hydrogen catalytic recombiner. The DMSB absorbs tritium oxide from the process gas and converts it to a solid form so that the tritium is contained during shipment to a disposal site. The DMSB is filled with type 4A molecular sieve pellets capable of adsorbing up to 1000 curies of tritium. The recombiner contains a sufficient amount of catalyst to cause any hydrogen and oxygen present in the process gas to recombine to form water vapor, which is then adsorbed onto the DMSB. 1 fig.

Reversible Redox Effect on Gas Permeation of Cobalt Doped Ethoxy Polysiloxane (ES40) Membranes

PubMed Central

Miller, Christopher R.; Wang, David K.; Smart, Simon; Diniz da Costa, João C.

2013-01-01

This work reports the remarkable effect of reversible gas molecular sieving for high temperature gas separation from cobalt doped ethoxy polysiloxane (CoES40) membranes. This effect stemmed from alternating the reducing and oxidising (redox) state of the cobalt particles embedded in the ES40 matrix. The reduced membranes gave the best H2 permeances of 1 × 10−6 mol m−2 s−1 Pa−1 and H2/N2 permselectivities of 65. The reduction process tailored a molecular gap attributed to changes in the specific volume between the reduced cobalt (Co(OH)2 and CoO) particles in the ES40 structure, thus allowing for the increased diffusion of gases. Upon re-oxidation, the tailored molecular gap became constricted as the particles reversed to Co3O4 resulting a lower gas diffusion, particularly for the larger gases ie. CO2 and N2. The ES40 matrix proved to be structurally rigid enough to withstand the reversible redox effect of cobalt particles across multiple cycles. PMID:23571730

STRUCTURED MOLECULAR GAS REVEALS GALACTIC SPIRAL ARMS

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

Sawada, Tsuyoshi; Hasegawa, Tetsuo; Koda, Jin, E-mail: sawada.tsuyoshi@nao.ac.jp

We explore the development of structures in molecular gas in the Milky Way by applying the analysis of the brightness distribution function and the brightness distribution index (BDI) in the archival data from the Boston University-Five College Radio Astronomy Observatory {sup 13}CO J = 1-0 Galactic Ring Survey. The BDI measures the fractional contribution of spatially confined bright molecular emission over faint emission extended over large areas. This relative quantity is largely independent of the amount of molecular gas and of any conventional, pre-conceived structures, such as cores, clumps, or giant molecular clouds. The structured molecular gas traced by highermore » BDI is located continuously along the spiral arms in the Milky Way in the longitude-velocity diagram. This clearly indicates that molecular gas changes its structure as it flows through the spiral arms. Although the high-BDI gas generally coincides with H II regions, there is also some high-BDI gas with no/little signature of ongoing star formation. These results support a possible evolutionary sequence in which unstructured, diffuse gas transforms itself into a structured state on encountering the spiral arms, followed by star formation and an eventual return to the unstructured state after the spiral arm passage.« less

Chemical Complexity in Local Diffuse and Translucent Clouds: Ubiquitous Linear C3H and CH3CN, a Detection of HC3N and an Upper Limit on the Abundance of CH2CN

NASA Astrophysics Data System (ADS)

Liszt, Harvey; Gerin, Maryvonne; Beasley, Anthony; Pety, Jerome

2018-04-01

We present Jansky Very Large Array observations of 20–37 GHz absorption lines from nearby Galactic diffuse molecular gas seen against four cosmologically distant compact radio continuum sources. The main new observational results are that l-C3H and CH3CN are ubiqitous in the local diffuse molecular interstellar medium at {\\text{}}{A}{{V}} ≲ 1, while HC3N was seen only toward B0415 at {\\text{}}{A}{{V}} > 4 mag. The linear/cyclic ratio is much larger in C3H than in C3H2 and the ratio CH3CN/HCN is enhanced compared to TMC-1, although not as much as toward the Horsehead Nebula. More consequentially, this work completes a long-term program assessing the abundances of small hydrocarbons (CH, C2H, linear and cyclic C3H and C3 {{{H}}}2, and C4H and C4H‑) and the CN-bearing species (CN, HCN, HNC, HC3N, HC5N, and CH3CN): their systematics in diffuse molecular gas are presented in detail here. We also observed but did not strongly constrain the abundances of a few oxygen-bearing species, most prominently HNCO. We set limits on the column density of CH2CN, such that the anion CH2CN‑ is only viable as a carrier of diffuse interstellar bands if the N(CH2CN)/N(CH2CN‑) abundance ratio is much smaller in this species than in any others for which the anion has been observed. We argue that complex organic molecules (COMS) are not present in clouds meeting a reasonable definition of diffuse molecular gas, i.e., {\\text{}}{A}{{V}} ≲ 1 mag. Based on observations obtained with the NRAO Jansky Very Large Array (VLA).

An engineering assessment of gas/surface interactions in free-molecular aerodynamics

NASA Technical Reports Server (NTRS)

Knox, E. C.; Liver, Peter A.; Collins, Frank G.

1991-01-01

Data available on the gas/surface interaction (GSI) phenomenon, particularly in the rarefied to near-free-molecular flow regime are collected, categorized, and analyzed with a purpose of developing a GSI model that could be used as a guide to spacecraft designers. The study shows that there are not enough useful data for building a high-confidence GSI model. However, sufficient results are obtained to suggest that continued reliance on the diffuse GSI model is inappropriate, particularly in the near-free-molecular regime.

Interaction of the 100-year old X-Ray flare produced by a central black hole with diffuse gas in the Galactic center

NASA Astrophysics Data System (ADS)

Chernyshov, D.; Cheng, K.; Dogiel, V.; Kong, A.; Ko, C.; Tatischeff, V.; Terrier, R.

2017-10-01

We investigate an old X-Ray flare produced by a central black hole which is most likely responsible for the transient X-Ray emission from massive molecular clouds in the Galactic center. This flare should ionize diffuse molecular gas and also excite fluorescence lines e.g. neutral iron line at 6.4 keV. It turns out that the observed diffuse 6.4 keV line can be explained by the same X-Ray flare which illuminates dense molecular clouds. The diffuse emission can also be considered as a tool to limit potential duration and intensity of the primary X-Ray flare. We show that charged particles cannot provide necessary iron ionization rate to reproduce the observed emission. On the other hand ionization of neutral hydrogen cannot be provided by a primary flare and should be done by other mechanisms like for example charged particles. We also claim that recently found afterglow from Swift J1644+57 can be produced by similar event and can be a nice example of a Compton echo observed in a distant galaxy.

Origin and z-distribution of Galactic diffuse [C II] emission

NASA Astrophysics Data System (ADS)

Velusamy, T.; Langer, W. D.

2014-12-01

Context. The [C ii] emission is an important probe of star formation in the Galaxy and in external galaxies. The GOT C+ survey and its follow up observations of spectrally resolved 1.9 THz [C ii] emission using Herschel HIFI provides the data needed to quantify the Galactic interstellar [C ii] gas components as tracers of star formation. Aims: We determine the source of the diffuse [C ii] emission by studying its spatial (radial and vertical) distributions by separating and evaluating the fractions of [C ii] and CO emissions in the Galactic ISM gas components. Methods: We used the HIFI [C ii] Galactic survey (GOT C+), along with ancillary H i, 12CO, 13CO, and C18O data toward 354 lines of sight, and several HIFI [C ii] and [C i] position-velocity maps. We quantified the emission in each spectral line profile by evaluating the intensities in 3 km s-1 wide velocity bins, "spaxels". Using the detection of [C ii] with CO or [C i], we separated the dense and diffuse gas components. We derived 2D Galactic disk maps using the spaxel velocities for kinematic distances. We separated the warm and cold H2 gases by comparing CO emissions with and without associated [C ii]. Results: We find evidence of widespread diffuse [C ii] emission with a z-scale distribution larger than that for the total [C ii] or CO. The diffuse [C ii] emission consists of (i) diffuse molecular (CO-faint) H2 clouds and (ii) diffuse H i clouds and/or WIM. In the inner Galaxy we find a lack of [C ii] detections in a majority (~62%) of H i spaxels and show that the diffuse component primarily comes from the WIM (~21%) and that the H i gas is not a major contributor to the diffuse component (~6%). The warm-H2 radial profile shows an excess in the range 4 to 7 kpc, consistent with enhanced star formation there. Conclusions: We derive, for the first time, the 2D [C ii] spatial distribution in the plane and the z-distributions of the individual [C ii] gas component. From the GOT C+ detections we estimate the fractional [C ii] emission tracing (i) H2 gas in dense and diffuse molecular clouds as ~48% and ~14%, respectively, (ii) in the H i gas ~18%, and (iii) in the WIM ~21%. Including non-detections from H i increases the [C ii] in H i to ~27%. The z-scale distributions FWHM from smallest to largest are [C ii] sources with CO, ~130 pc, (CO-faint) diffuse H2 gas, ~200 pc, and the diffuse H i and WIM, ~330 pc. When combined with [C ii], CO observations probe the warm-H2 gas, tracing star formation. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.

VARIATIONS BETWEEN DUST AND GAS IN THE DIFFUSE INTERSTELLAR MEDIUM. II. SEARCH FOR COLD GAS

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

Reach, William T.; Heiles, Carl; Bernard, Jean-Philippe, E-mail: wreach@sofia.usra.edu

2017-01-01

The content of interstellar clouds, in particular the inventory of diffuse molecular gas, remains uncertain. We identified a sample of isolated clouds, approximately 100 M {sub ⊙} in size, and used the dust content to estimate the total amount of gas. In Paper I, the total inferred gas content was found significantly larger than that seen in 21 cm emission measurements of H i. In this paper we test the hypothesis that the apparent excess “dark” gas is cold H i, which would be evident in absorption but not in emission due to line saturation. The results show that theremore » is not enough 21 cm absorption toward the clouds to explain the total amount of “dark” gas.« less

Diffuse cloud chemistry. [in interstellar matter

NASA Technical Reports Server (NTRS)

Van Dishoeck, Ewine F.; Black, John H.

1988-01-01

The current status of models of diffuse interstellar clouds is reviewed. A detailed comparison of recent gas-phase steady-state models shows that both the physical conditions and the molecular abundances in diffuse clouds are still not fully understood. Alternative mechanisms are discussed and observational tests which may discriminate between the various models are suggested. Recent developments regarding the velocity structure of diffuse clouds are mentioned. Similarities and differences between the chemistries in diffuse clouds and those in translucent and high latitude clouds are pointed out.

Diffusion of Hydrogen and Helium in Inconel 625

NASA Technical Reports Server (NTRS)

Palosz, W.; Gillies, D.; Lehoczky, S.

2006-01-01

Diffusion parameters for hydrogen and helium in Inconel 625 were investigated. The dependence of permeability of hydrogen in the temperature range 310 - 750 C is given. Solubility of hydrogen at 1 atm in the range 640 - 860 C was determined and diffusivity of the gas was calculated. Experiments with diffusion and solubility at 0.09 atm suggest a molecular mechanism of solution of hydrogen in the material. Diffusivity of helium was estimated at less than 10(exp -18) sq cm/s (at 1040 C).

Selectivity and self-diffusion of CO2 and H2 in a mixture on a graphite surface

PubMed Central

Trinh, Thuat T.; Vlugt, Thijs J. H.; Hägg, May-Britt; Bedeaux, Dick; Kjelstrup, Signe

2013-01-01

We performed classical molecular dynamics (MD) simulations to understand the mechanism of adsorption from a gas mixture of CO2 and H2 (mole fraction of CO2 = 0.30) and diffusion along a graphite surface, with the aim to help enrich industrial off-gases in CO2, separating out H2. The temperature of the system in the simulation covered typical industrial conditions for off-gas treatment (250–550 K). The interaction energy of single molecules CO2 or H2 on graphite surface was calculated with classical force fields (FFs) and with Density Functional Theory (DFT). The results were in good agreement. The binding energy of CO2 on graphite surface is three times larger than that of H2. At lower temperatures, the selectivity of CO2 over H2 is five times larger than at higher temperatures. The position of the dividing surface was used to explain how the adsorption varies with pore size. In the temperature range studied, the self-diffusion coefficient of CO2 is always smaller than of H2. The temperature variation of the selectivities and the self-diffusion coefficient imply that the carbon molecular sieve membrane can be used for gas enrichment of CO2. PMID:24790965

Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8

DOE PAGES

Parkes, Marie V.; Demir, Hakan; Teich-McGoldrick, Stephanie L.; ...

2014-03-28

Molecular dynamics simulations were used to investigate trends in noble gas (Ar, Kr, Xe) diffusion in the metal-organic frameworks HKUST-1 and ZIF-8. Diffusion occurs primarily through inter-cage jump events, with much greater diffusion of guest atoms in HKUST-1 compared to ZIF-8 due to the larger cage and window sizes in the former. We compare diffusion coefficients calculated for both rigid and flexible frameworks. For rigid framework simulations, in which the framework atoms were held at their crystallographic or geometry optimized coordinates, sometimes dramatic differences in guest diffusion were seen depending on the initial framework structure or the choice of frameworkmore » force field parameters. When framework flexibility effects were included, argon and krypton diffusion increased significantly compared to rigid-framework simulations using general force field parameters. Additionally, for argon and krypton in ZIF-8, guest diffusion increased with loading, demonstrating that guest-guest interactions between cages enhance inter-cage diffusion. No inter-cage jump events were seen for xenon atoms in ZIF-8 regardless of force field or initial structure, and the loading dependence of xenon diffusion in HKUST-1 is different for rigid and flexible frameworks. Diffusion of krypton and xenon in HKUST-1 depends on two competing effects: the steric effect that decreases diffusion as loading increases, and the “small cage effect” that increases diffusion as loading increases. Finally, a detailed analysis of the window size in ZIF-8 reveals that the window increases beyond its normal size to permit passage of a (nominally) larger krypton atom.« less

Gas transport in unsaturated porous media: the adequacy of Fick's law

USGS Publications Warehouse

Thorstenson, D.C.; Pollock, D.W.

1989-01-01

The increasing use of natural unsaturated zones as repositories for landfills and disposal sites for hazardous wastes (chemical and radioactive) requires a greater understanding of transport processes in the unsaturated zone. For volatile constituents an important potential transport mechanism is gaseous diffusion. Diffusion, however, cannot be treated as an independent isolated transport mechanism. A complete understanding of multicomponent gas transport in porous media (unsaturated zones) requires a knowledge of Knudsen transport, the molecular and nonequimolar components of diffusive flux, and viscous (pressure driven) flux. This review presents a brief discussion of the underlying principles and interrelationships among each of the above flux mechanisms. -from Authors

Molecular emission characteristics of various fluorides in a low-temperature-hydrogen diffusion flame.

PubMed

Dagnall, R M; Fleet, B; Risby, T H; Deans, D R

1971-02-01

A capillary burner supporting a nitrogen/hydrogen diffusion flame has been evaluated as a possible means of detection for several volatile fluorides after their gas-chromatographic separation. The fluorides of As, B, C, Ge, I, Mo, P, Re, S, Sb, Se, Si, Te and W were formed by the reaction of the element with chlorine trifluoride, and the intense molecular emission given by each was recorded. An attempt was made to identify the emitting species.

Direct monitoring of wind-induced pressure-pumping on gas transport in soil

NASA Astrophysics Data System (ADS)

Laemmel, Thomas; Mohr, Manuel; Schindler, Dirk; Schack-Kirchner, Helmer; Maier, Martin

2017-04-01

Gas exchange between soil and atmosphere is important for the biogeochemistry of soils and is commonly assumed to be governed by molecular diffusion. Yet a few previous field studies identified other gas transport processes such as wind-induced pressure-pumping to enhance soil-atmosphere fluxes significantly. However, since these wind-induced non-diffusive gas transport processes in soil often occur intermittently, the quantification of their contribution to soil gas emissions is challenging. To quantify the effects of wind-induced pressure-pumping on soil gas transport, we developed a method for in situ monitoring of soil gas transport. The method includes the use of Helium (He) as a tracer gas which was continuously injected into the soil. The resulting He steady-state concentration profile was monitored. Gas transport parameters of the soil were inversely modelled. We used our method during a field campaign in a well-aerated forest soil over three months. During periods of low wind speed, soil gas transport was modelled assuming diffusion as transport process. During periods of high wind speed, the previously steady diffusive He concentration profile showed temporary concentration decreases in the topsoil, indicating an increase of the effective gas transport rate in the topsoil up to 30%. The enhancement of effective topsoil soil gas diffusivity resulted from wind-induced air pressure fluctuations which are referred to as pressure-pumping. These air pressure fluctuations had frequencies between 0.1 and 0.01 Hz and amplitudes up to 10 Pa and occurred at above-canopy wind speeds greater than 5 m s-1. We could show the importance of the enhancement of the gas transport rate in relation with the wind intensity and corresponding air pressure fluctuations characteristics. We directly detected and quantified the pressure-pumping effect on gas transport in soil in a field study for the first time, and could thus validate and underpin the importance of this non-diffusive gas transport process. Our method can also be used to study other non-diffusive gas transport processes occurring in soil and snow, and their possible feedbacks or interactions with biogeochemical processes.

Composition, structure and chemistry of interstellar dust

NASA Technical Reports Server (NTRS)

Tielens, Alexander G. G. M.; Allamandola, Louis J.

1986-01-01

The observational constraints on the composition of the interstellar dust are analyzed. The dust in the diffuse interstellar medium consists of a mixture of stardust (amorphous silicates, amorphous carbon, polycyclic aromatic hydrocarbons, and graphite) and interstellar medium dust (organic refractory material). Stardust seems to dominate in the local diffuse interstellar medium. Inside molecular clouds, however, icy grain mantles are also important. The structural differences between crystalline and amorphous materials, which lead to differences in the optical properties, are discussed. The astrophysical consequences are briefly examined. The physical principles of grain surface chemistry are discussed and applied to the formation of molecular hydrogen and icy grain mantles inside dense molecular clouds. Transformation of these icy grain mantles into the organic refractory dust component observed in the diffuse interstellar medium requires ultraviolet sources inside molecular clouds as well as radical diffusion promoted by transient heating of the mantle. The latter process also returns a considerable fraction of the molecules in the grain mantle to the gas phase.

The NGC 1614 interacting galaxy. Molecular gas feeding a "ring of fire"

NASA Astrophysics Data System (ADS)

König, S.; Aalto, S.; Muller, S.; Beswick, R. J.; Gallagher, J. S.

2013-05-01

Minor mergers frequently occur between giant and gas-rich low-mass galaxies and can provide significant amounts of interstellar matter to refuel star formation and power active galactic nuclei (AGN) in the giant systems. Major starbursts and/or AGN result when fresh gas is transported and compressed in the central regions of the giant galaxy. This is the situation in the starburst minor merger NGC 1614, whose molecular medium we explore at half-arcsecond angular resolution through our observations of 12CO (2-1) emission using the Submillimeter Array (SMA). We compare our 12CO (2-1) maps with optical and Paα, Hubble Space Telescope and high angular resolution radio continuum images to study the relationships between dense molecular gas and the NGC 1614 starburst region. The most intense 12CO emission occurs in a partial ring with ~230 pc radius around the center of NGC 1614, with an extension to the northwest into the dust lane that contains diffuse molecular gas. We resolve ten giant molecular associations (GMAs) in the ring, which has an integrated molecular mass of ~8 × 108 M⊙. Our interferometric observations filter out a large part of the 12CO (1-0) emission mapped at shorter spacings, indicating that most of the molecular gas is diffuse and that GMAs only exist near and within the circumnuclear ring. The molecular ring is uneven with most of the mass on the western side, which also contains GMAs extending into a pronounced tidal dust lane. The spatial and kinematic patterns in our data suggest that the northwest extension of the ring is a cosmic umbilical cord that is feeding molecular gas associated with the dust lane and tidal debris into the nuclear ring, which contains the bulk of the starburst activity. The astrophysical process for producing a ring structure for the final resting place of accreted gas in NGC 1614 is not fully understood, but the presence of numerous GMAs suggests an orbit-crowding or resonance phenomenon. There is some evidence that star formation is progressing radially outward within the ring, indicating that a self-triggering mechanism may also affect star formation processes. The net result of this merger therefore very likely increases the central concentration of stellar mass in the NGC 1614 remnant giant system.

Mitosis, diffusible crosslinkers, and the ideal gas law.

PubMed

Odde, David J

2015-03-12

During mitosis, molecular motors hydrolyze ATP to generate sliding forces between adjacent microtubules and form the bipolar mitotic spindle. Lansky et al. now show that the diffusible microtubule crosslinker Ase1p can generate sliding forces between adjacent microtubules, and it does so without ATP hydrolysis. Copyright © 2015 Elsevier Inc. All rights reserved.

Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations.

PubMed

Vermorel, Romain; Oulebsir, Fouad; Galliero, Guillaume

2017-09-14

The computation of diffusion coefficients in molecular systems ranks among the most useful applications of equilibrium molecular dynamics simulations. However, when dealing with the problem of fluid diffusion through vanishingly thin interfaces, classical techniques are not applicable. This is because the volume of space in which molecules diffuse is ill-defined. In such conditions, non-equilibrium techniques allow for the computation of transport coefficients per unit interface width, but their weak point lies in their inability to isolate the contribution of the different physical mechanisms prone to impact the flux of permeating molecules. In this work, we propose a simple and accurate method to compute the diffusional transport coefficient of a pure fluid through a planar interface from equilibrium molecular dynamics simulations, in the form of a diffusion coefficient per unit interface width. In order to demonstrate its validity and accuracy, we apply our method to the case study of a dilute gas diffusing through a smoothly repulsive single-layer porous solid. We believe this complementary technique can benefit to the interpretation of the results obtained on single-layer membranes by means of complex non-equilibrium methods.

Nanostructural control of methane release in kerogen and its implications to wellbore production decline

NASA Astrophysics Data System (ADS)

Ho, Tuan Anh; Criscenti, Louise J.; Wang, Yifeng

2016-06-01

Despite massive success of shale gas production in the US in the last few decades there are still major concerns with the steep decline in wellbore production and the large uncertainty in a long-term projection of decline curves. A reliable projection must rely on a mechanistic understanding of methane release in shale matrix-a limiting step in shale gas extraction. Using molecular simulations, we here show that methane release in nanoporous kerogen matrix is characterized by fast release of pressurized free gas (accounting for ~30-47% recovery) followed by slow release of adsorbed gas as the gas pressure decreases. The first stage is driven by the gas pressure gradient while the second stage is controlled by gas desorption and diffusion. We further show that diffusion of all methane in nanoporous kerogen behaves differently from the bulk phase, with much smaller diffusion coefficients. The MD simulations also indicate that a significant fraction (3-35%) of methane deposited in kerogen can potentially become trapped in isolated nanopores and thus not recoverable. Our results shed a new light on mechanistic understanding gas release and production decline in unconventional reservoirs. The long-term production decline appears controlled by the second stage of gas release.

On the Symmetry of Molecular Flows Through the Pipe of an Arbitrary Shape (I) Diffusive Reflection

NASA Astrophysics Data System (ADS)

Kusumoto, Yoshiro

Molecular gas flows through the pipe of an arbitrary shape is mathematically considered based on a diffusive reflection model. To avoid a perpetual motion, the magnitude of the molecular flow rate must remain invariant under the exchange of inlet and outlet pressures. For this flow symmetry, the cosine law reflection at the pipe wall was found to be sufficient and necessary, on the assumption that the molecular flux is conserved in a collision with the wall. It was also shown that a spontaneous flow occurs in a hemispherical apparatus, if the reflection obeys the n-th power of cosine law with n other than unity. This apparatus could work as a molecular pump with no moving parts.

Molecular Simulation Study of Gas Solubility and Diffusion in a Polymer-Boron Nitride Nanotube Composite.

PubMed

Wang, Congyue; Jagirdar, Preeti; Naserifar, Saber; Sahimi, Muhammad

2016-02-25

We study the possibility of using polymer composites made of a polymer and boron nitride nanotubes (BNNTs) as a new type of membranes for gas separation. The polymer used is amorphous poly(ether imide) (PEI), and zigzag BNNTs are used to generate the composites with the PEI. The solubilities and self-diffusivities of CO2 and CH4 in the PEI and its composites with the BNNTs are calculated by molecular dynamics (MD) simulations. The molecular models of the PEI and its composites with the BNNTs are generated using energy minimization and MD simulation, and the Universal Force Field is used to represent the interactions between all the atoms. The morhology of the composites are characterized and are compared with that of PEI. The accuracy of the computations is tested by calculating the gases' solubilities and self-diffsivities in the pure PEI and comparing them with the experimental data. Good agreement is obtained with the data. The computed diffusivities and solubilities in the polymer-BNNTs composites are much larger than those in the pure polymer, which are attributed to the changes that the BNNTs induce in the polymer composite's free-volume distribution. As the mechanical properties of the polymer-BNNTs composites are superior over those of the pure PEI, their use as a membrane for gas separation offers distinct advantages over the pure polymer. We also demonstrate that, calculating the diffusion coefficients with MD simulations in the NPT ensemble, as opposed to the common practice of utilizing the NVT ensemble, leads to much more accurate results.

An elemental mercury diffusion coefficient for natural waters determined by molecular dynamics simulation.

PubMed

Kuss, Joachim; Holzmann, Jörg; Ludwig, Ralf

2009-05-01

Mercury is a priority pollutant as its mobility between the hydrosphere and the atmosphere threatens the biosphere globally. The air-water gas transfer of elemental mercury (Hg0) is controlled by its diffusion through the water-side boundary layer and thus by its diffusion coefficient, D(Hg), the value of which, however, has not been established. Here, the diffusion of Hg0 in water was modeled by molecular dynamics (MD) simulation and the diffusion coefficient subsequently determined. Therefore the movement of either Hg(0) or xenon and 1000 model water molecules (TIP4P-Ew) were traced for time spans of 50 ns. The modeled D(Xe) of the monatomic noble gas agreed well with measured data; thus, MD simulation was assumed to be a reliable approach to determine D(Hg) for monatomic Hg(0) as well. Accordingly, Hg(0) diffusion was then simulated for freshwater and seawater, and the data were well-described by the equation of Eyring. The activation energies for the diffusion of Hg0 in freshwater was 17.0 kJ mol(-1) and in seawater 17.8 kJ mol(-1). The newly determined D(Hg) is clearly lower than the one previously used for an oceanic mercury budget. Thus, its incorporation into the model should lead to lower estimates of global ocean mercury emissions.

Roles of Diffusion Dynamics in Stem Cell Signaling and Three-Dimensional Tissue Development.

PubMed

McMurtrey, Richard J

2017-09-15

Recent advancements in the ability to construct three-dimensional (3D) tissues and organoids from stem cells and biomaterials have not only opened abundant new research avenues in disease modeling and regenerative medicine but also have ignited investigation into important aspects of molecular diffusion in 3D cellular architectures. This article describes fundamental mechanics of diffusion with equations for modeling these dynamic processes under a variety of scenarios in 3D cellular tissue constructs. The effects of these diffusion processes and resultant concentration gradients are described in the context of the major molecular signaling pathways in stem cells that both mediate and are influenced by gas and nutrient concentrations, including how diffusion phenomena can affect stem cell state, cell differentiation, and metabolic states of the cell. The application of these diffusion models and pathways is of vital importance for future studies of developmental processes, disease modeling, and tissue regeneration.

Simulation of gas diffusion and sorption in nanoceramic semiconductors

NASA Astrophysics Data System (ADS)

Skouras, E. D.; Burganos, V. N.; Payatakes, A. C.

1999-05-01

Gas diffusion and sorption in nanoceramic semiconductors are studied using atomistic simulation techniques and numerical results are presented for a variety of sorbate-sorbent systems. SnO2, BaTiO3, CuO, and MgO substrates are built on the computer using lattice constants and atomic parameters that have been either measured or computed by ab initio methods. The Universal force field is employed here for the description of both intramolecular and nonbonded interactions for various gas sorbates, including CH4, CO, CO2, and O2, pure and in binary mixtures. Mean residence times are determined by molecular dynamics computations, whereas the Henry constant and the isosteric heat of adsorption are estimated by a Monte Carlo technique. The effects of surface hydroxylation on the diffusion and sorption characteristics are quantified and discussed in view of their significance in practical gas sensing applications. The importance of fast diffusion on the response time of the sensitive layer and of the sorption efficiency on the overall sensitivity as well as the potential synergy of the two phenomena are discussed.

A Radio Jet Drives a Molecular and Atomic Gas Outflow in Multiple Regions within One Square Kiloparsec of the Nucleus of the nearby Galaxy IC5063

NASA Astrophysics Data System (ADS)

Dasyra, K. M.; Bostrom, A. C.; Combes, F.; Vlahakis, N.

2015-12-01

We analyzed near-infrared data of the nearby galaxy IC5063 taken with the Very Large Telescope SINFONI instrument. IC5063 is an elliptical galaxy that has a radio jet nearly aligned with the major axis of a gas disk in its center. The data reveal multiple signatures of molecular and atomic gas that has been kinematically distorted by the passage of the jet plasma or cocoon within an area of ˜1 kpc2. Concrete evidence that the interaction of the jet with the gas causes the gas to accelerate comes from the detection of outflows in four different regions along the jet trail: near the two radio lobes, between the radio emission tip and the optical narrow-line-region cone, and at a region with diffuse 17.8 GHz emission midway between the nucleus and the north radio lobe. The outflow in the latter region is biconical, centered 240 pc away from the nucleus, and oriented perpendicularly to the jet trail. The diffuse emission that is observed as a result of the gas entrainment or scattering unfolds around the trail and away from the nucleus with increasing velocity. It overall extends for ≳700 pc parallel and perpendicular to the trail. Near the outflow starting points, the gas has a velocity excess of 600-1200 km s-1 with respect to ordered motions, as seen in [Fe ii], {Pa}α , or {{{H}}}2 lines. High {{{H}}}2 (1-0) S(3)/S(1) flux ratios indicate non-thermal excitation of gas in the diffuse outflow.

Spatial variation of the physical conditions of molecular gas in galaxies

NASA Technical Reports Server (NTRS)

Jackson, James M.; Eckart, Andreas; Wild, Wolfgang; Genzel, Reinhard; Harris, Andrew I.; Downes, Dennis; Jaffe, D. T.; Ho, Paul T. P.

1990-01-01

Multi-line studies of CO-12, CO-13, C-18O, HCN, and HCO(+) at 3 mm, 1.3 mm, and 0.8 mm using the Institute for Radio Astronomy in the Millimeter range (IRAM) 30 m telescope, with the IRAM superconductor insulator superconductor (SIS) receivers and the Max Planck Institute for External Physics (MPE) 350 GHz SIS receiver, show that the densities and temperatures of molecular gas in external galaxies change significantly with position. CO-12 measures the densities and temperature of diffuse interclump molecular gas, but not the bulk of the molecular gas. Simple one-component models, with or without external heating, cannot account for the weakness of the CO-12 J = 3 to 2 line relative to J = 2 to 1 and J = 1 to 0. CO-12 does not trace the bulk of the molecular gas, and optical depth effects obviate a straightforward interpretation of CO-12 data. Instead, researchers turned to the optically thin CO isotopes and other molecular species. Isotopic CO lines measure the bulk of the molecular gas, and HCN and HCO(+) pick out denser regions. Researchers find a warm ridge of gas in IC 342 (Eckart et al. 1989), denser gas in the starburst nucleus of IC 342, and a possible hot-spot in NGC 2903. In IC 342, NGC 2146, and NGC 6764, the CO-13 J = 2 to 1 line is subthermally populated, implying gas densities less than or equal to 10(exp 4) cm(-3).

Visualization of gas flow and diffusion in porous media

PubMed Central

Kaiser, Lana G.; Meersmann, Thomas; Logan, John W.; Pines, Alexander

2000-01-01

The transport of gases in porous materials is a crucial component of many important processes in science and technology. In the present work, we demonstrate how magnetic resonance microscopy with continuous flow laser-polarized noble gases makes it possible to “light up” and thereby visualize, with unprecedented sensitivity and resolution, the dynamics of gases in samples of silica aerogels and zeolite molecular sieve particles. The “polarization-weighted” images of gas transport in aerogel fragments are correlated to the diffusion coefficient of xenon obtained from NMR pulsed-field gradient experiments. The technique provides a unique means of studying the combined effects of flow and diffusion in systems with macroscopic dimensions and microscopic internal pore structure. PMID:10706617

An in situ method for real-time monitoring of soil gas diffusivity

NASA Astrophysics Data System (ADS)

Laemmel, Thomas; Maier, Martin; Schack-Kirchner, Helmer; Lang, Friederike

2016-04-01

Soil aeration is an important factor for the biogeochemistry of soils. Generally, gas exchange between soil and atmosphere is assumed to be governed by molecular diffusion and by this way fluxes can be calculated using by Fick's Law. The soil gas diffusion coefficient DS represents the proportional factor between the gas flux and the gas concentration gradient in the soil and reflects the ability of the soil to "transport passively" gas through the soil. One common way to determine DS is taking core samples in the field and measuring DS in the lab. Unfortunately this method is destructive and laborious and it can only reflect a small fraction of the whole soil. As a consequence, uncertainty about the resulting effective diffusivity on the profile scale, i.e. the real aeration status remains. We developed a method to measure and monitor DS in situ. The set-up consists of a custom made gas sampling device, the continuous injection of an inert tracer gas and inverse gas transport modelling in the soil. The gas sampling device has seven sampling depths (from 0 to -43 cm of depth) and can be easily installed into vertical holes drilled by an auger, which allows for fast installation of the system. Helium (He) as inert tracer gas was injected continuously at the lower end of the device. The resulting steady state distribution of He was used to deduce the DS depth distribution of the soil. For Finite Element Modeling of the gas-sampling-device/soil system the program COMSOL was used. We tested our new method both in the lab and in a field study and compared the results with a reference lab method using soil cores. DS profiles obtained by our in-situ method were consistent with DS profiles determined based on soil core analyses. Soil gas profiles could be measured with a temporal resolution of 30 minutes. During the field study, there was an important rain event and we could monitor the decrease in soil gas diffusivity in the top soil due to water infiltration. The effect of soil water infiltration deeper into the soil on soil gas diffusivity could be observed during the following hours. Our new DS determination device can be quickly and easily installed and allows for monitoring continuously soil gas transport over a long time. It allows following modifications of soil gas diffusivity due to rain events. In addition it enables the analysis of non-diffusive soil gas transport processes.

Laser absorption spectroscopy of water vapor confined in nanoporous alumina: wall collision line broadening and gas diffusion dynamics.

PubMed

Svensson, Tomas; Lewander, Märta; Svanberg, Sune

2010-08-02

We demonstrate high-resolution tunable diode laser absorption spectroscopy (TDLAS) of water vapor confined in nanoporous alumina. Strong multiple light scattering results in long photon pathlengths (1 m through a 6 mm sample). We report on strong line broadening due to frequent wall collisions (gas-surface interactions). For the water vapor line at 935.685 nm, the HWHM of confined molecules are about 4.3 GHz as compared to 2.9 GHz for free molecules (atmospheric pressure). Gas diffusion is also investigated, and in contrast to molecular oxygen (that moves rapidly in and out of the alumina), the exchange of water vapor is found very slow.

KPOT_wlanger_1: State of the Diffuse ISM: Galactic Observations of the Terahertz CII Line (GOT CPlus)

NASA Astrophysics Data System (ADS)

Langer, W.

2007-10-01

Star formation activity throughout the Galactic disk depends on the thermal and dynamical state of the interstellar gas, which in turn depends on heating and cooling rates, modulated by the gravitational potential and shock and turbulent pressures. Molecular cloud formation, and thus the star formation, may be regulated by pressures in the interstellar medium (ISM). To understand these processes we need information about the properties of the diffuse atomic and diffuse molecular gas clouds, and Photon Dominated Regions (PDR). An important tracer of these regions is the CII line at 158 microns (1900.5 GHz). We propose a "pencil-beam" survey of CII with HIFI band 7b, based on deep integrations and systematic sparse sampling of the Galactic disk plus selected targets, totaling over 900 lines of sight. We will detect both emission and, against the bright inner Galaxy and selected continuum sources, absorption lines. These spectra will provide the astronomical community with a large rich statistical database of the diffuse cloud properties throughout the Galaxy for understanding the Milky Way ISM and, by extension, other galaxies. It will be extremely valuable for determining the properties of the atomic gas, the role of barometric pressure and turbulence in cloud evolution, and the properties of the interface between the atomic and molecular clouds. The CII line is one of the major ISM cooling lines and is present throughout the Galactic plane. It is the strongest far-IR emission line in the Galaxy, with a total luminosity about a 1000 times that of the CO J=1-0 line. Combined with other data, it can be used to determine density, pressure, and radiation environment in gas clouds, and PDRs, and their dynamics via velocity fields. HSO is the best opportunity over the next several years to probe the ISM in this tracer and will provide a template for large-scale surveys with dedicated small telescopes and future surveys of other important ISM tracers.

SDP_wlanger_3: State of the Diffuse ISM: Galactic Observations of the Terahertz CII Line (GOT CPlus)

NASA Astrophysics Data System (ADS)

Langer, W.

2011-09-01

Star formation activity throughout the Galactic disk depends on the thermal and dynamical state of the interstellar gas, which in turn depends on heating and cooling rates, modulated by the gravitational potential and shock and turbulent pressures. Molecular cloud formation, and thus the star formation, may be regulated by pressures in the interstellar medium (ISM). To understand these processes we need information about the properties of the diffuse atomic and diffuse molecular gas clouds, and Photon Dominated Regions (PDR). An important tracer of these regions is the CII line at 158 microns (1900.5 GHz). We propose a "pencil-beam" survey of CII with HIFI band 7b, based on deep integrations and systematic sparse sampling of the Galactic disk plus selected targets, totaling over 900 lines of sight. We will detect both emission and, against the bright inner Galaxy and selected continuum sources, absorption lines. These spectra will provide the astronomical community with a large rich statistical database of the diffuse cloud properties throughout the Galaxy for understanding the Milky Way ISM and, by extension, other galaxies. It will be extremely valuable for determining the properties of the atomic gas, the role of barometric pressure and turbulence in cloud evolution, and the properties of the interface between the atomic and molecular clouds. The CII line is one of the major ISM cooling lines and is present throughout the Galactic plane. It is the strongest far-IR emission line in the Galaxy, with a total luminosity about a 1000 times that of the CO J=1-0 line. Combined with other data, it can be used to determine density, pressure, and radiation environment in gas clouds, and PDRs, and their dynamics via velocity fields. HSO is the best opportunity over the next several years to probe the ISM in this tracer and will provide a template for large-scale surveys with dedicated small telescopes and future surveys of other important ISM tracers.

Nanostructural control of methane release in kerogen and its implications to wellbore production decline

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

Ho, Tuan Anh; Criscenti, Louise J.; Wang, Yifeng

In spite of the massive success of shale gas production in the US in the last few decades there are still major concerns with the steep decline in wellbore production and the large uncertainty in a long-term projection of decline curves. A reliable projection must rely on a mechanistic understanding of methane release in shale matrix–a limiting step in shale gas extraction. Here we show that methane release in nanoporous kerogen matrix is characterized by fast release of pressurized free gas (accounting for ~30–47% recovery) followed by slow release of adsorbed gas as the gas pressure decreases, and we usemore » molecular simulations to demonstrate it. The first stage is driven by the gas pressure gradient while the second stage is controlled by gas desorption and diffusion. We further show that diffusion of all methane in nanoporous kerogen behaves differently from the bulk phase, with much smaller diffusion coefficients. The MD simulations also indicate that a significant fraction (3–35%) of methane deposited in kerogen can potentially become trapped in isolated nanopores and thus not recoverable. Finally, our results shed a new light on mechanistic understanding gas release and production decline in unconventional reservoirs. The long-term production decline appears controlled by the second stage of gas release.« less

Nanostructural control of methane release in kerogen and its implications to wellbore production decline

PubMed Central

Ho, Tuan Anh; Criscenti, Louise J.; Wang, Yifeng

2016-01-01

Despite massive success of shale gas production in the US in the last few decades there are still major concerns with the steep decline in wellbore production and the large uncertainty in a long-term projection of decline curves. A reliable projection must rely on a mechanistic understanding of methane release in shale matrix–a limiting step in shale gas extraction. Using molecular simulations, we here show that methane release in nanoporous kerogen matrix is characterized by fast release of pressurized free gas (accounting for ~30–47% recovery) followed by slow release of adsorbed gas as the gas pressure decreases. The first stage is driven by the gas pressure gradient while the second stage is controlled by gas desorption and diffusion. We further show that diffusion of all methane in nanoporous kerogen behaves differently from the bulk phase, with much smaller diffusion coefficients. The MD simulations also indicate that a significant fraction (3–35%) of methane deposited in kerogen can potentially become trapped in isolated nanopores and thus not recoverable. Our results shed a new light on mechanistic understanding gas release and production decline in unconventional reservoirs. The long-term production decline appears controlled by the second stage of gas release. PMID:27306967

Nanostructural control of methane release in kerogen and its implications to wellbore production decline

DOE PAGES

Ho, Tuan Anh; Criscenti, Louise J.; Wang, Yifeng

2016-06-16

In spite of the massive success of shale gas production in the US in the last few decades there are still major concerns with the steep decline in wellbore production and the large uncertainty in a long-term projection of decline curves. A reliable projection must rely on a mechanistic understanding of methane release in shale matrix–a limiting step in shale gas extraction. Here we show that methane release in nanoporous kerogen matrix is characterized by fast release of pressurized free gas (accounting for ~30–47% recovery) followed by slow release of adsorbed gas as the gas pressure decreases, and we usemore » molecular simulations to demonstrate it. The first stage is driven by the gas pressure gradient while the second stage is controlled by gas desorption and diffusion. We further show that diffusion of all methane in nanoporous kerogen behaves differently from the bulk phase, with much smaller diffusion coefficients. The MD simulations also indicate that a significant fraction (3–35%) of methane deposited in kerogen can potentially become trapped in isolated nanopores and thus not recoverable. Finally, our results shed a new light on mechanistic understanding gas release and production decline in unconventional reservoirs. The long-term production decline appears controlled by the second stage of gas release.« less

Self-diffusivity and interdiffusivity of molten aluminum-copper alloys under pressure, derived from molecular dynamics.

PubMed

Rudd, Robert E; Cabot, William H; Caspersen, Kyle J; Greenough, Jeffrey A; Richards, David F; Streitz, Frederick H; Miller, Paul L

2012-03-01

We use molecular dynamics (MD) to simulate diffusion in molten aluminum-copper (AlCu) alloys. The self-diffusivities and Maxwell-Stefan diffusivities are calculated for AlCu mixtures using the Green-Kubo formulas at temperatures from 1000 to 4000 K and pressures from 0 to 25 GPa, along with additional points at higher temperatures and pressures. The diffusivities are corrected for finite-size effects. The Maxwell-Stefan diffusivity is compared to the diffusivity calculated from the self-diffusivities using a generalization of the Darken equation. We find that the effects of cross-correlation are small. Using the calculated self-diffusivities, we have assessed whether dilute hard-sphere and dilute Lennard-Jones models apply to the molten mixture. Neither of the two dilute gas diffusivities describes the diffusivity in molten Al and Cu. We report generalized analytic models for the self-diffusivities and interdiffusivity (mutual diffusivity) that fit the MD results well. The MD-derived transport coefficients are in good agreement with the available experimental data. We also report MD calculations of the viscosity and an analytic fit to those results. The ionic thermal conductivity is discussed briefly.

Self-diffusivity and interdiffusivity of molten aluminum-copper alloys under pressure, derived from molecular dynamics

NASA Astrophysics Data System (ADS)

Rudd, Robert E.; Cabot, William H.; Caspersen, Kyle J.; Greenough, Jeffrey A.; Richards, David F.; Streitz, Frederick H.; Miller, Paul L.

2012-03-01

We use molecular dynamics (MD) to simulate diffusion in molten aluminum-copper (AlCu) alloys. The self-diffusivities and Maxwell-Stefan diffusivities are calculated for AlCu mixtures using the Green-Kubo formulas at temperatures from 1000 to 4000 K and pressures from 0 to 25 GPa, along with additional points at higher temperatures and pressures. The diffusivities are corrected for finite-size effects. The Maxwell-Stefan diffusivity is compared to the diffusivity calculated from the self-diffusivities using a generalization of the Darken equation. We find that the effects of cross-correlation are small. Using the calculated self-diffusivities, we have assessed whether dilute hard-sphere and dilute Lennard-Jones models apply to the molten mixture. Neither of the two dilute gas diffusivities describes the diffusivity in molten Al and Cu. We report generalized analytic models for the self-diffusivities and interdiffusivity (mutual diffusivity) that fit the MD results well. The MD-derived transport coefficients are in good agreement with the available experimental data. We also report MD calculations of the viscosity and an analytic fit to those results. The ionic thermal conductivity is discussed briefly.

A novel in-situ method for real-time monitoring of gas transport in soil

NASA Astrophysics Data System (ADS)

Laemmel, Thomas; Maier, Martin; Schack-Kirchner, Helmer; Lang, Friederike

2017-04-01

Gas exchange between soil and atmosphere is important for the biogeochemistry of soils. Gas transport in soil is commonly assumed to be governed by molecular diffusion and is usually described by the soil gas diffusion coefficient DS characterizing the ability of the soil to "transport passively" gas through the soil. One way to determine DS is sampling soil cores in the field and measuring DS in the lab. Unfortunately this method is destructive and laborious. Moreover, a few previous field studies identified other gas transport processes in soil to significantly enhance the diffusive gas transport. However, until now, no method is available to measure gas transport in situ in the soil. We developed a novel method to monitor gas transport in soil in situ. The method includes a custom made gas sampling device, the continuous injection of an inert tracer gas and inverse gas transport modelling in the soil. The gas sampling device has several sampling depths and can be easily installed into a vertical hole drilled by an auger, which allows for fast installation of the system. Helium (He) as inert tracer gas was injected continuously at the lower end of the device. The resulting steady state distribution of He was used to deduce the depth profile of DS. Gas transport in the soil surrounding the gas-sampling-device/soil system was modeled using the Finite Element Modeling program COMSOL . We tested our new method both in the lab and during two short field studies and compared the results with a reference method using soil cores. DS profiles obtained by our in-situ method were consistent with DS profiles determined based on soil core analyses. During a longer monitoring field campaign, typical soil-moisture effects upon gas diffusivity such as an increase during a drying period or a decrease after rain could be observed consistently. Under windy conditions we additionally measured for the first time the direct enhancement of gas transport in soil due to wind-induced pressure-pumping which could increase the effective DS up to 30% in the topsoil. Our novel monitoring method can be quickly and easily installed and allows for monitoring continuously soil gas transport over a long time. It allows monitoring physical modifications of soil gas diffusivity due to rain events or evaporation but it also allows studying non-diffusive gas transport processes in the soil.

Influence of wind-induced air pressure fluctuations on topsoil gas concentrations within a Scots pine forest

NASA Astrophysics Data System (ADS)

Mohr, Manuel; Laemmel, Thomas; Maier, Martin; Schindler, Dirk

2017-04-01

Commonly it is assumed that soil gas transport is dominated by molecular diffusion. Few recent studies indicate that the atmosphere above the soil triggers non-diffusive gas transport processes in the soil, which can enhance soil gas transport and therefore soil gas efflux significantly. During high wind speed conditions, the so called pressure pumping effect has been observed: the enhancement of soil gas transport through dynamic changes in the air pressure field above the soil. However, the amplitudes and frequencies of the air pressure fluctuations responsible for pressure pumping are still uncertain. Moreover, an in situ observation of the pressure pumping effect is still missing. To investigate the pressure pumping effect, airflow measurements above and below the canopy of a Scots pine forest and high-precision relative air pressure measurements were conducted in the below-canopy space and in the soil over a measurement period of 16 weeks. To monitor the soil gas transport, a newly developed gas measurement system was used. The gas measurement system continuously injects helium as a tracer gas into the soil until a diffusive steady state is reached. With the steady state concentration profile of the tracer gas, it is possible to inversely model the gas diffusion coefficient profile of the soil. If the gas diffusion coefficient profile differed from steady state, we deduced that the soil gas transport is not only diffusive, but also influenced by non-diffusive processes. Results show that the occurrence of small air pressure fluctuations is strongly dependent on the mean above-canopy wind speed. The wind-induced air pressure fluctuations have mean amplitudes up to 10 Pa and lie in the frequency range 0.01-0.1 Hz. To describe the pumping motion of the air pressure field, the pressure pumping coefficient (PPC) was defined as the mean change in pressure per second. The PPC shows a clear quadratic dependence on mean above-canopy wind speed. Empirical modelling of the measured topsoil helium concentration demonstrated that the PPC is the most important predictor for changes in the topsoil helium concentration. Comparison of time periods with high PPC and periods of low PPC showed that the soil gas diffusion coefficient in depths between 5-10 cm increased up to 30% during periods of high PPC compared to steady state. Thus, the air pressure fluctuations observed in the atmosphere and described by the PPC penetrate into the soil and influence the topsoil gas transport.

Thermal Pressure in Diffuse H2 Gas Measured by Herschel [C II] Emission and FUSE UV H2 Absorption

NASA Astrophysics Data System (ADS)

Velusamy, T.; Langer, W. D.; Goldsmith, P. F.; Pineda, J. L.

2017-04-01

UV absorption studies with the Far Ultraviolet Spectroscopic Explorer (FUSE) satellite have made important observations of H2 molecular gas in Galactic interstellar translucent and diffuse clouds. Observations of the 158 μm [C II] fine-structure line with Herschel trace the same H2 molecular gas in emission. We present [C II] observations along 27 lines of sight (LOSs) toward target stars of which 25 have FUSE H2 UV absorption. Two stars have only HST STIS C II λ2325 absorption data. We detect [C II] 158 μm emission features in all but one target LOS. For three target LOSs that are close to the Galactic plane, | {\\text{}}b| < 1°, we also present position-velocity maps of [C II] emission observed by Herschel Heterodyne Instrument in the Far Infrared (HIFI) in on-the-fly spectral-line mapping. We use the velocity-resolved [C II] spectra observed by the HIFI instrument toward the target LOSs observed by FUSE to identify [C II] velocity components associated with the H2 clouds. We analyze the observed velocity integrated [C II] spectral-line intensities in terms of the densities and thermal pressures in the H2 gas using the H2 column densities and temperatures measured by the UV absorption data. We present the H2 gas densities and thermal pressures for 26 target LOSs and from the [C II] intensities derive a mean thermal pressure in the range of ˜6100-7700 K cm-3 in diffuse H2 clouds. We discuss the thermal pressures and densities toward 14 targets, comparing them to results obtained using the UV absorption data for two other tracers C I and CO. Our results demonstrate the richness of the far-IR [C II] spectral data which is a valuable complement to the UV H2 absorption data for studying diffuse H2 molecular clouds. While the UV absorption is restricted to the directions of the target star, far-IR [C II] line emission offers an opportunity to employ velocity-resolved spectral-line mapping capability to study in detail the clouds’ spatial and velocity structures.

Transport Mechanism of Guest Methane in Water-Filled Nanopores

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

Bui, Tai; Phan, Anh; Cole, David R.

We computed the transport of methane through 1 nm wide slit-shaped pores carved out of selected solid substrates using classical molecular dynamics simulations. The transport mechanism was elucidated via the implementation of the well-tempered metadynamics algorithm, which allowed for the quantification and visualization of the free energy landscape sampled by the guest molecule. Models for silica, magnesium oxide, alumina, muscovite, and calcite were used as solid substrates. Slit-shaped pores of width 1 nm were carved out of these materials and filled with liquid water. Methane was then inserted at low concentration. The results show that the diffusion of methane throughmore » the hydrated pores is strongly dependent on the solid substrate. While methane molecules diffuse isotropically along the directions parallel to the pore surfaces in most of the pores considered, anisotropic diffusion was observed in the hydrated calcite pore. The differences observed in the various pores are due to local molecular properties of confined water, including molecular structure and solvation free energy. The transport mechanism and the diffusion coefficients are dependent on the free energy barriers encountered by one methane molecule as it migrates from one preferential adsorption site to a neighboring one. It was found that the heterogeneous water distribution in different hydration layers and the low free energy pathways in the plane parallel to the pore surfaces yield the anisotropic diffusion of methane molecules in the hydrated calcite pore. Our observations contribute to an ongoing debate on the relation between local free energy profiles and diffusion coefficients and could have important practical consequences in various applications, ranging from the design of selective membranes for gas separations to the sustainable deployment of shale gas.« less

Transport Mechanism of Guest Methane in Water-Filled Nanopores

DOE PAGES

Bui, Tai; Phan, Anh; Cole, David R.; ...

2017-05-11

We computed the transport of methane through 1 nm wide slit-shaped pores carved out of selected solid substrates using classical molecular dynamics simulations. The transport mechanism was elucidated via the implementation of the well-tempered metadynamics algorithm, which allowed for the quantification and visualization of the free energy landscape sampled by the guest molecule. Models for silica, magnesium oxide, alumina, muscovite, and calcite were used as solid substrates. Slit-shaped pores of width 1 nm were carved out of these materials and filled with liquid water. Methane was then inserted at low concentration. The results show that the diffusion of methane throughmore » the hydrated pores is strongly dependent on the solid substrate. While methane molecules diffuse isotropically along the directions parallel to the pore surfaces in most of the pores considered, anisotropic diffusion was observed in the hydrated calcite pore. The differences observed in the various pores are due to local molecular properties of confined water, including molecular structure and solvation free energy. The transport mechanism and the diffusion coefficients are dependent on the free energy barriers encountered by one methane molecule as it migrates from one preferential adsorption site to a neighboring one. It was found that the heterogeneous water distribution in different hydration layers and the low free energy pathways in the plane parallel to the pore surfaces yield the anisotropic diffusion of methane molecules in the hydrated calcite pore. Our observations contribute to an ongoing debate on the relation between local free energy profiles and diffusion coefficients and could have important practical consequences in various applications, ranging from the design of selective membranes for gas separations to the sustainable deployment of shale gas.« less

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.

Central 300 PC of the Galaxy Probed by the Infrared Spectra of H_3^+ and Co: I. Predominance of Warm and Diffuse Gas and High H_2 Ionization Rate

NASA Astrophysics Data System (ADS)

Oka, Takeshi; Geballe, Thomas R.; Goto, Miwa; Usuda, Tomonori; Indriolo, Nick

2016-06-01

A low-resolution 2.0-2.5 μm survey of ˜500 very red point-like objects in the Central Molecular Zone (CMZ) of our Galaxy, initiated in 2008, has revealed many new bright objects with featureless spectra that are suitable for high resolution absorption spectroscopy of H_3^+ and CO. We now have altogether 48 objects mostly close to the Galactic plane located from 142 pc to the west of Sgr A* to 120 pc east allowing us to probe dense and diffuse gas by H_3^+ and dense gas by CO. Our observations demonstrate that the warm (˜250 K) and diffuse (≤100 cm-3) gas with a large column length (≥30 pc) initially observed toward the brightest star in the CMZ, GCS3-2 of the Quintuplet Cluster, exists throughout the CMZ with the surface filling factor of ˜ 100% dominating the region. The column densities of CO in the CMZ are found to be much less than those in the three foreground spiral arms except in the directions of Sgr B and Sgr E complexes and indicate that the volume filling factor of dense clouds of 10% previously estimated is a gross overestimate for the front half of the CMZ. Nevertheless the predominance of the newly found diffuse molecular gas makes the term "Central Molecular Zone" even more appropriate. The ultra-hot X-rays emitting plasma which some thought to dominate the region must be non existent except near the stars and SNRs. Recently the H_2 fraction f(H_2) in diffuse gas of the CMZ has been reported to be ˜0.6. If we use this value, the cosmic ray H_2 ionization rate ζ of a few times 10-15 s-1 reported earlier^b on the assumption of f(H_2)=1 needs to be increased by a factor of ˜3 since the value is approximately inversely proportional to f(H_2)^2. Geballe, T. R., Oka, T., Lambridges, E., Yeh, S. C. C., Schlegelmilch, B., Goto, M., Westrick, C. W., WI07 at the 70th ISMS, Urbana, IL, USA,2015 Oka, T., Geballe, T. R., Goto, M., Usuda, T., McCall, B. J. 2005, ApJ, 632, 882 Le Petit, F., Ruaud, M., Bron, E., Godard, B., Roueff, E., Languignon, D., Le Bourlot, J. 2016, A&A, 585, A105

Molecular simulation investigation into the performance of Cu-BTC metal-organic frameworks for carbon dioxide-methane separations.

PubMed

Gutiérrez-Sevillano, Juan José; Caro-Pérez, Alejandro; Dubbeldam, David; Calero, Sofía

2011-12-07

We report a molecular simulation study for Cu-BTC metal-organic frameworks as carbon dioxide-methane separation devices. For this study we have computed adsorption and diffusion of methane and carbon dioxide in the structure, both as pure components and mixtures over the full range of bulk gas compositions. From the single component isotherms, mixture adsorption is predicted using the ideal adsorbed solution theory. These predictions are in very good agreement with our computed mixture isotherms and with previously reported data. Adsorption and diffusion selectivities and preferential sitings are also discussed with the aim to provide new molecular level information for all studied systems.

Penetration of Cosmic Rays into Dense Molecular Clouds: Role of Diffuse Envelopes

NASA Astrophysics Data System (ADS)

Ivlev, A. V.; Dogiel, V. A.; Chernyshov, D. O.; Caselli, P.; Ko, C.-M.; Cheng, K. S.

2018-03-01

A flux of cosmic rays (CRs) propagating through a diffuse ionized gas can excite MHD waves, thus generating magnetic disturbances. We propose a generic model of CR penetration into molecular clouds through their diffuse envelopes, and identify the leading physical processes controlling their transport on the way from a highly ionized interstellar medium to the dense interior of the cloud. The model allows us to describe a transition between a free streaming of CRs and their diffusive propagation, determined by the scattering on the self-generated disturbances. A self-consistent set of equations, governing the diffusive transport regime in an envelope and the MHD turbulence generated by the modulated CR flux, is characterized by two dimensionless numbers. We demonstrate a remarkable mutual complementarity of different mechanisms leading to the onset of the diffusive regime, which results in a universal energy spectrum of the modulated CRs. In conclusion, we briefly discuss implications of our results for several fundamental astrophysical problems, such as the spatial distribution of CRs in the Galaxy as well as the ionization, heating, and chemistry in dense molecular clouds. This paper is dedicated to the memory of Prof. Vadim Tsytovich.

The physics of interstellar shock waves

NASA Technical Reports Server (NTRS)

Shull, J. Michael; Draine, Bruce T.

1987-01-01

This review discusses the observations and theoretical models of interstellar shock waves, in both diffuse cloud and molecular cloud environments. It summarizes the relevant gas dynamics, atomic, molecular and grain processes, radiative transfer, and physics of radiative and magnetic precursors in shock models. It then describes the importance of shocks for observations, diagnostics, and global interstellar dynamics. It concludes with current research problems and data needs for atomic, molecular and grain physics.

Gas exchange across the air-sea interface

NASA Astrophysics Data System (ADS)

Hasse, L.; Liss, P. S.

1980-10-01

The physics of gas exchange at the air-sea interface are reviewed. In order to describe the transfer of gases in the liquid near the boundary, a molecular plus eddy diffusivity concept is used, which has been found useful for smooth flow over solid surfaces. From consideration of the boundary conditions, a similar dependence of eddy diffusivity on distance from the interface can be derived for the flow beneath a gas/liquid interface, at least in the absence of waves. The influence of waves is then discussed. It is evident from scale considerations that the effect of gravity waves is small. It is known from wind tunnel work that capillary waves enhance gas transfer considerably. The existing hypotheses are apparently not sufficient to explain the observations. Examination of field data is even more frustrating since the data do not show the expected increase of gas exchange with wind speed.

Generation of standard gas mixtures of halogenated, aliphatic, and aromatic compounds and prediction of the individual output rates based on molecular formula and boiling point.

PubMed

Thorenz, Ute R; Kundel, Michael; Müller, Lars; Hoffmann, Thorsten

2012-11-01

In this work, we describe a simple diffusion capillary device for the generation of various organic test gases. Using a set of basic equations the output rate of the test gas devices can easily be predicted only based on the molecular formula and the boiling point of the compounds of interest. Since these parameters are easily accessible for a large number of potential analytes, even for those compounds which are typically not listed in physico-chemical handbooks or internet databases, the adjustment of the test gas source to the concentration range required for the individual analytical application is straightforward. The agreement of the predicted and measured values is shown to be valid for different groups of chemicals, such as halocarbons, alkanes, alkenes, and aromatic compounds and for different dimensions of the diffusion capillaries. The limits of the predictability of the output rates are explored and observed to result in an underprediction of the output rates when very thin capillaries are used. It is demonstrated that pressure variations are responsible for the observed deviation of the output rates. To overcome the influence of pressure variations and at the same time to establish a suitable test gas source for highly volatile compounds, also the usability of permeation sources is explored, for example for the generation of molecular bromine test gases.

Resolving Molecular Clouds in the Nearby Galaxy NGC 300

NASA Astrophysics Data System (ADS)

Faesi, Christopher; Lada, Charles J.; Forbrich, Jan

2015-01-01

We present results from our ongoing Submillimeter Array (SMA) survey in which we resolve Giant Molecular Clouds (GMCs) for the first time in the nearby (D = 1.9 Mpc) spiral galaxy NGC 300. We have conducted CO(2-1) and 1.3 mm dust continuum observations of several massive star-forming regions in NGC 300, following up on the Atacama Pathfinder Experiment (APEX) survey of Faesi et al. (2014). We find that the unresolved CO sources detected with APEX at ~250 pc resolution typically resolve into one dominant GMC in our SMA observations, which have a resolution of ~3.5' (30 pc). The majority of sources are significantly detected in CO, but only one exhibits dust continuum emission. Comparing with archival H-alpha, GALEX far-ultraviolet, and Spitzer 24 micron images, we note physical offsets between the young star clusters, warm dust, and ionized and molecular gas components in these regions. We recover a widely varying fraction -- between 30% and almost 100% -- of the full APEX single dish flux with our interferometric observations. This implies that the fraction of CO-emitting molecular gas that is in a diffuse state (i.e. with characteristic spatial scales > 100 pc) differs greatly amongst star forming regions in NGC 300. We investigate potential trends in the implied diffuse molecular gas fraction with GMC properties and star formation activity. We compute virial masses and analyze the velocity structure of these resolved extragalactic GMCs and compare to results from surveys of the Milky Way and other nearby galaxies.

Diverging effects of isotopic fractionation upon molecular diffusion of noble gases in water: mechanistic insights through ab initio molecular dynamics simulations.

PubMed

Pinto de Magalhães, Halua; Brennwald, Matthias S; Kipfer, Rolf

2017-03-22

Atmospheric noble gases are routinely used as natural tracers to analyze gas transfer processes in aquatic systems. Their isotopic ratios can be employed to discriminate between different physical transport mechanisms by comparison to the unfractionated atmospheric isotope composition. In many applications of aquatic systems molecular diffusion was thought to cause a mass dependent fractionation of noble gases and their isotopes according to the square root ratio of their masses. However, recent experiments focusing on isotopic fractionation within a single element challenged this broadly accepted assumption. The determined fractionation factors of Ne, Ar, Kr and Xe isotopes revealed that only Ar follows the prediction of the so-called square root relation, whereas within the Ne, Kr and Xe elements no mass-dependence was found. The reason for this unexpected divergence of Ar is not yet understood. The aim of our computational exercise is to establish the molecular-resolved mechanisms behind molecular diffusion of noble gases in water. We make the hypothesis that weak intermolecular interactions are relevant for the dynamical properties of noble gases dissolved in water. Therefore, we used ab initio molecular dynamics to explicitly account for the electronic degrees of freedom. Depending on the size and polarizability of the hydrophobic particles such as noble gases, their motion in dense and polar liquids like water is subject to different diffusive regimes: the inter-cavity hopping mechanism of small particles (He, Ne) breaks down if a critical particle size achieved. For the case of large particles (Kr, Xe), the motion through the water solvent is governed by mass-independent viscous friction leading to hydrodynamical diffusion. Finally, Ar falls in between the two diffusive regimes, where particle dispersion is propagated at the molecular collision time scale of the surrounding water molecules.

Milestone report: The simulation of radiation driven gas diffusion in UO 2 at low temperature

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

Cooper, Michael William; Kuganathan, Navaratnarajah; Burr, Patrick A

2016-10-24

Below 1000 K it is thought that fission gas diffusion in nuclear fuel during irradiation occurs through atomic mixing due to radiation damage. This is an important process for nuclear reactor performance as it affects fission gas release, particularly from the periphery of the pellet where such temperatures are normal. Here we present a molecular dynamics study of Xe and Kr diffusion due to irradiation. Thermal spikes and cascades have been used to study the electronic stopping and ballistic phases of damage, respectively. Our results predict that O and Kr exhibit the greatest diffusivity and U the least, while Xemore » lies in between. It is concluded that the ballistic phase does not sufficiently account for the experimentally observed diffusion. Preliminary thermal spike calculations indicate that the electronic stopping phase generates greater fission gas displacement than the ballistic phase, although further calculation must be carried out to confirm this. A good description of the system by the empirical potentials is important over the very wide temperatures induced during thermal spike and damage cascade simulations. This has motivated the development of a parameter set for gas-actinide and gas-oxygen interactions that is complementary for use with a recent many-body potential set. A comprehensive set of density functional theory (DFT) calculations were used to study Xe and Kr incorporation at a number of sites in CeO 2, ThO 2, UO 2 and PuO 2. These structures were used to fit a potential, which was used to generate molecular dynamics (MD) configurations incorporating Xe and Kr at 300 K, 1500 K, 3000 K and 5000 K. Subsequent matching to the forces predicted by DFT for these MD configurations was used to refine the potential set. This fitting approach ensured weighted fitting to configurations that are thermodynamically significant over a broad temperature range, while avoiding computationally expensive DFT-MD calculations. The resultant gas potentials were validated against DFT binding energies and are suitable for simulating combinations of Xe and Kr in solid solutions of CeO 2, ThO 2, UO 2 and PuO 2, providing a powerful tool for the atomistic simulation of conventional nuclear reactor fuel UO 2 as well as advanced MOX fuels.« less

Coarse-grained molecular dynamics simulation of activated penetrant transport in glassy polymers.

PubMed

Zhang, Kai; Meng, Dong; Müller-Plathe, Florian; Kumar, Sanat K

2018-01-17

Membrane separations of gas mixtures strive to maximize the permeability of a desired species while keeping out undesired ones. Permeability vs. selectivity data from many polymer membranes for a given gas pair with diameters d A and d B are typically collected in a "Robeson plot"', and are bound from above by a line with a slope λ = (d B /d A ) 2 - 1. A microscopic understanding of this relationship, especially λ, is still missing. We perform molecular dynamics simulations of penetrant diffusion using three different coarse-grained polymer models over a wide range of penetrant sizes, temperatures, and monomer densities. The empirically relevant λ = (d B /d A ) 2 - 1 is only found for polymers that are either supercooled liquids with caged segmental dynamics or glasses and when the penetrant size is approximately half the Kuhn length of the chains, for which the penetrant diffusion is an activated process.

ALMA observations of molecular absorption in four directions toward the Galactic bulge

NASA Astrophysics Data System (ADS)

Liszt, H.; Gerin, M.

2018-02-01

Context. Alma Cycle 3 observations serendipitously showed strong absorption from diffuse molecular gas in the Galactic bulge at -200 km s-1 < v < -140 km s-1 toward the compact extragalactic continuum source J1744-3116 at (l, b) = -2.13∘, - 1.00∘. Aims: We aimed to test whether molecular gas in the bulge could also be detected toward the three other, sufficiently strong mm-wave continuum sources seen toward the bulge at |b| < 3∘. Methods: We took absorption profiles of HCO+ (1-0), HCN(1-0), C2H(1-0), CS(2-1) and H13CO+(1-0) in ALMA Cycle 4 toward J1713-3418, J1717-3341, J1733-3722 and J1744-3116. Results: Strong molecular absorption from disk gas at |ν| ≲ 30 km s-1 was detected in all directions, and absorption from the 3 kpc arm was newly detected toward J1717 and J1744. However, only the sightline toward J1744 is dominated by molecular gas overall and no other sightlines showed molecular absorption from gas deep inside the bulge. No molecular absorption was detected toward J1717 where H I emission from the bulge was previously known. As observed in HCO+, HCN, C2H and CS, the bulge gas toward J1744 at v < -135 km s-1 has chemistry and kinematics like that seen near the Sun and in the Milky Way disk generally. We measured isotopologic ratios N(HCO+)/N(H13CO+) > 51(3σ) for the bulge gas toward J1744 and 58 ± 9 and 64 ± 4 for the disk gas toward J1717 and J1744, respectively, all well above the value of 20-25 typical of the central molecular zone. Conclusions: The kinematics and chemistry of the bulge gas observed toward J1744 more nearly resemble that of gas in the Milky Way disk than in the central molecular zone.

Polymeric membrane materials: new aspects of empirical approaches to prediction of gas permeability parameters in relation to permanent gases, linear lower hydrocarbons and some toxic gases.

PubMed

Malykh, O V; Golub, A Yu; Teplyakov, V V

2011-05-11

Membrane gas separation technologies (air separation, hydrogen recovery from dehydrogenation processes, etc.) use traditionally the glassy polymer membranes with dominating permeability of "small" gas molecules. For this purposes the membranes based on the low free volume glassy polymers (e.g., polysulfone, tetrabromopolycarbonate and polyimides) are used. On the other hand, an application of membrane methods for VOCs and some toxic gas recovery from air, separation of the lower hydrocarbons containing mixtures (in petrochemistry and oil refining) needs the membranes with preferable penetration of components with relatively larger molecular sizes. In general, this kind of permeability is characterized for rubbers and for the high free volume glassy polymers. Data files accumulated (more than 1500 polymeric materials) represent the region of parameters "inside" of these "boundaries." Two main approaches to the prediction of gas permeability of polymers are considered in this paper: (1) the statistical treatment of published transport parameters of polymers and (2) the prediction using model of ≪diffusion jump≫ with consideration of the key properties of the diffusing molecule and polymeric matrix. In the frames of (1) the paper presents N-dimensional methods of the gas permeability estimation of polymers using the correlations "selectivity/permeability." It is found that the optimal accuracy of prediction is provided at n=4. In the frames of the solution-diffusion mechanism (2) the key properties include the effective molecular cross-section of penetrating species to be responsible for molecular transportation in polymeric matrix and the well known force constant (ε/k)(eff i) of {6-12} potential for gas-gas interaction. Set of corrected effective molecular cross-section of penetrant including noble gases (He, Ne, Ar, Kr, Xe), permanent gases (H(2), O(2), N(2), CO), ballast and toxic gases (CO(2), NO(,) NO(2), SO(2), H(2)S) and linear lower hydrocarbons (CH(4), C(2)H(6), C(3)H(8), C(4)H(10), C(2)H(4), C(3)H(6), C(4)H(8) - 1, C(2)H(2), C(3)H(4)-m (methylacetylene) and C(3)H(4)-a (allen) is determined by using two above mentioned approaches. All of this allows calculating preliminary the permeability parameters of above mentioned gases for most part of known polymers based on limited experimental data. The new correlations suggested demonstrate that the available free volume of polymeric matrix plays an important role in providing of rate and selectivity of gas diffusion for glassy-like polymers; the rate and selectivity of gas diffusion in rubbers is affected mainly by cohesion energy density (CED) the both polymer parameters being calculated by traditional additive group contributions technique. Results of present study are demonstrated by calculation of expected permeability parameters in relation to lower hydrocarbons and some toxic gases for polynorbornene based polymers, PIM and PTMSP outlining potential of practical application for new membrane polymers. Copyright © 2010 Elsevier B.V. All rights reserved.

A Herschel [C ii] Galactic plane survey. II. CO-dark H2 in clouds

NASA Astrophysics Data System (ADS)

Langer, W. D.; Velusamy, T.; Pineda, J. L.; Willacy, K.; Goldsmith, P. F.

2014-01-01

Context. H i and CO large scale surveys of the Milky Way trace the diffuse atomic clouds and the dense shielded regions of molecular hydrogen clouds, respectively. However, until recently, we have not had spectrally resolved C+ surveys in sufficient lines of sight to characterize the ionized and photon dominated components of the interstellar medium, in particular, the H2 gas without CO, referred to as CO-dark H2, in a large sample of interstellar clouds. Aims: We use a sparse Galactic plane survey of the 1.9 THz (158 μm) [C ii] spectral line from the Herschel open time key programme, Galactic Observations of Terahertz C+ (GOT C+), to characterize the H2 gas without CO in a statistically significant sample of interstellar clouds. Methods: We identify individual clouds in the inner Galaxy by fitting the [C ii] and CO isotopologue spectra along each line of sight. We then combine these spectra with those of H i and use them along with excitation models and cloud models of C+ to determine the column densities and fractional mass of CO-dark H2 clouds. Results: We identify1804 narrow velocity [C ii] components corresponding to interstellar clouds in different categories and evolutionary states. About 840 are diffuse molecular clouds with no CO, ~510 are transition clouds containing [C ii] and 12CO, but no 13CO, and the remainder are dense molecular clouds containing 13CO emission. The CO-dark H2 clouds are concentrated between Galactic radii of ~3.5 to 7.5 kpc and the column density of the CO-dark H2 layer varies significantly from cloud to cloud with a global average of 9 × 1020 cm-2. These clouds contain a significant fraction by mass of CO-dark H2, that varies from ~75% for diffuse molecular clouds to ~20% for dense molecular clouds. Conclusions: We find a significant fraction of the warm molecular ISM gas is invisible in H i and CO, but is detected in [C ii]. The fraction of CO-dark H2 is greatest in the diffuse clouds and decreases with increasing total column density, and is lowest in the massive clouds. The column densities and mass fraction of CO-dark H2 are less than predicted by models of diffuse molecular clouds using solar metallicity, which is not surprising as most of our detections are in Galactic regions where the metallicity is larger and shielding more effective. There is an overall trend towards a higher fraction of CO-dark H2 in clouds with increasing Galactic radius, consistent with lower metallicity there. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.

Self and transport diffusivity of CO2 in the metal-organic framework MIL-47(V) explored by quasi-elastic neutron scattering experiments and molecular dynamics simulations.

PubMed

Salles, Fabrice; Jobic, Hervé; Devic, Thomas; Llewellyn, Philip L; Serre, Christian; Férey, Gérard; Maurin, Guillaume

2010-01-26

Quasi-elastic neutron scattering measurements are combined with molecular dynamics simulations to determine the self-diffusivity, corrected diffusivity, and transport diffusivity of CO(2) in the metal-organic framework MIL-47(V) (MIL = Materials Institut Lavoisier) over a wide range of loading. The force field used for describing the host/guest interactions is first validated on the thermodynamics of the MIL-47(V)/CO(2) system, prior to being transferred to the investigations of the dynamics. A decreasing profile is then deduced for D(s) and D(o) whereas D(t) presents a non monotonous evolution with a slight decrease at low loading followed by a sharp increase at higher loading. Such decrease of D(t) which has never been evidenced in any microporous systems comes from the atypical evolution of the thermodynamic correction factor that reaches values below 1 at low loading. This implies that, due to intermolecular interactions, the CO(2) molecules in MIL-47(V) do not behave like an ideal gas. Further, molecular simulations enabled us to elucidate unambiguously a 3D diffusion mechanism within the pores of MIL-47(V).

Breaking through the glass ceiling: The correlation between the self-diffusivity in and krypton permeation through deeply supercooled liquid nanoscale methanol films

NASA Astrophysics Data System (ADS)

Smith, R. Scott; Matthiesen, Jesper; Kay, Bruce D.

2010-03-01

Molecular beam techniques, temperature-programmed desorption (TPD), and reflection absorption infrared spectroscopy (RAIRS) are used to explore the relationship between krypton permeation through and the self-diffusivity of supercooled liquid methanol at temperatures (100-115 K) near the glass transition temperature, Tg (103 K). Layered films, consisting of CH3OH and CD3OH, are deposited on top of a monolayer of Kr on a graphene covered Pt(111) substrate at 25 K. Concurrent Kr TPD and RAIRS spectra are acquired during the heating of the composite film to temperatures above Tg. The CO vibrational stretch is sensitive to the local molecular environment and is used to determine the supercooled liquid diffusivity from the intermixing of the isotopic layers. We find that the Kr permeation and the diffusivity of the supercooled liquid are directly and quantitatively correlated. These results validate the rare-gas permeation technique as a tool for probing the diffusivity of supercooled liquids.

Breaking through the glass ceiling: the correlation between the self-diffusivity in and krypton permeation through deeply supercooled liquid nanoscale methanol films.

PubMed

Smith, R Scott; Matthiesen, Jesper; Kay, Bruce D

2010-03-28

Molecular beam techniques, temperature-programmed desorption (TPD), and reflection absorption infrared spectroscopy (RAIRS) are used to explore the relationship between krypton permeation through and the self-diffusivity of supercooled liquid methanol at temperatures (100-115 K) near the glass transition temperature, T(g) (103 K). Layered films, consisting of CH(3)OH and CD(3)OH, are deposited on top of a monolayer of Kr on a graphene covered Pt(111) substrate at 25 K. Concurrent Kr TPD and RAIRS spectra are acquired during the heating of the composite film to temperatures above T(g). The CO vibrational stretch is sensitive to the local molecular environment and is used to determine the supercooled liquid diffusivity from the intermixing of the isotopic layers. We find that the Kr permeation and the diffusivity of the supercooled liquid are directly and quantitatively correlated. These results validate the rare-gas permeation technique as a tool for probing the diffusivity of supercooled liquids.

Gas-diffusion-based passive sampler for ammonia monitoring in marine waters.

PubMed

O'Connor Šraj, Lenka; Almeida, M Inês G S; Bassett, Chelsea; McKelvie, Ian D; Kolev, Spas D

2018-05-01

A novel passive sampler based on gas-diffusion across a hydrophobic membrane is described for the determination of the time-weighted average concentration of dissolved molecular ammonia in high ionic strength aquatic environments, such as sea, coastal and estuarine waters, for a period of 3 days. The passive sampler developed is cheap, easy-to-use, reusable, and has a dynamic concentration range of 2.0-12µM, which covers the water quality guideline trigger value of 11.4µM (160µgL -1 NH 3 -N) for high conservation value waters, making this a powerful new tool for water quality managers involved in long-term ammonia monitoring. The gas-diffusion-based passive sampler was calibrated under laboratory conditions and deployed in a tank of seawater in the laboratory and at an estuarine site for proof of concept, and a good agreement between passive and spot sampling was achieved in both cases. Copyright © 2017 Elsevier B.V. All rights reserved.

A molecular gas ridge offset from the dust lane in a spiral arm of M83

NASA Technical Reports Server (NTRS)

Lord, Steven D.; Kenney, Jeffrey D. P.

1991-01-01

A high-resolution interferometric map of the CO emission on the eastern spiral arm of M83 is presented. The detected emission originates in about five unresolved components located parallel but about 300 pc downstream from the dust lane which lies along the inner edge of the spiral arm. All the CO components in the map but one are located within 130 pc of an H II region and may represent emission from locally heated gas. The lack of CO emission on the dust lane indicates that the dense molecular gas does not pile up here in M83. Remarkable differences between the molecular gas distributions in M83 and the spiral arms or M51, where CO emission peaks on the dust lane, is attributed to the difference in the strength of their density waves. The observations of M83 are consistent with the model of Elmegreen in which diffuse gas is compressed at the shock front, producing the dust lane at the inner edge of the spiral arm while dense giant molecular clouds pass through the front and form a broad distribution on the arm.

Carbon Chemistry in Transitional Clouds from the GOT C+ Survey of CII 158 micron Emission in the Galactic Plane

NASA Astrophysics Data System (ADS)

Langer, W. D.; Velusamy, T.; Pineda, J.; Willacy, K.; Goldsmith, P. F.

2011-05-01

In understanding the lifecycle and chemistry of the interstellar gas, the transition from diffuse atomic to molecular gas clouds is a very important stage. The evolution of carbon from C+ to C0 and CO is a fundamental part of this transition, and C+ along with its carbon chemistry is a key diagnostic. Until now our knowledge of interstellar gas has been limited primarily to the diffuse atomic phase traced by HI and the dense molecular H2 phase traced by CO. However, we have generally been missing an important layer in diffuse and transition clouds, which is denoted by the warm "dark gas'', that is mostly H2 and little HI and CO, and is best traced with C+. Here, we discuss the chemistry in the transition from C+ to C0 and CO in these clouds as understood by a survey of the CII 1.9 THz (158 micron) line from a sparse survey of the inner galaxy over about 40 degrees in longitude as part of the Galactic Observations of Terahertz C+ (GOT C+) program, a Herschel Space Observatory Open Time Key Program to study interstellar clouds by sampling ionized carbon. Using the first results from GOT C+ along 11 LOSs, in a sample of 53 transition clouds, Velusamy, Langer et al. (A&A 521, L18, 2010) detected an excess of CII intensities indicative of a thick H2 layer (a significant warm H2, "dark gas'' component) around the 12CO core. Here we present a much larger, statistically significant sample of a few hundred diffuse and transition clouds traced by CII, along with auxiliary HI and CO data in the inner Galaxy between l=-30° and +30°. Our new and more extensive sample of transition clouds is used to elucidate the time dependent physical and carbon chemical evolution of diffuse to transition clouds, and transition layers. We consider the C+ to CO conversion pathways such as H++ O and C+ + H2 chemistry for CO production to constrain the physical parameters such as the FUV intensity and cosmic ray ionization rate that drive the CO chemistry in the diffuse transition clouds.

A computer model for one-dimensional mass and energy transport in and around chemically reacting particles, including complex gas-phase chemistry, multicomponent molecular diffusion, surface evaporation, and heterogeneous reaction

NASA Technical Reports Server (NTRS)

Cho, S. Y.; Yetter, R. A.; Dryer, F. L.

1992-01-01

Various chemically reacting flow problems highlighting chemical and physical fundamentals rather than flow geometry are presently investigated by means of a comprehensive mathematical model that incorporates multicomponent molecular diffusion, complex chemistry, and heterogeneous processes, in the interest of obtaining sensitivity-related information. The sensitivity equations were decoupled from those of the model, and then integrated one time-step behind the integration of the model equations, and analytical Jacobian matrices were applied to improve the accuracy of sensitivity coefficients that are calculated together with model solutions.

Anomalously Fast Diffusion of Targeted Carbon Nanotubes in Cellular Spheroids.

PubMed

Wang, Yichun; Bahng, Joong Hwan; Che, Quantong; Han, Jishu; Kotov, Nicholas A

2015-08-25

Understanding transport of carbon nanotubes (CNTs) and other nanocarriers within tissues is essential for biomedical imaging and drug delivery using these carriers. Compared to traditional cell cultures in animal studies, three-dimensional tissue replicas approach the complexity of the actual organs and enable high temporal and spatial resolution of the carrier permeation. We investigated diffusional transport of CNTs in highly uniform spheroids of hepatocellular carcinoma and found that apparent diffusion coefficients of CNTs in these tissue replicas are anomalously high and comparable to diffusion rates of similarly charged molecules with molecular weights 10000× lower. Moreover, diffusivity of CNTs in tissues is enhanced after functionalization with transforming growth factor β1. This unexpected trend contradicts predictions of the Stokes-Einstein equation and previously obtained empirical dependences of diffusivity on molecular mass for permeants in gas, liquid, solid or gel. It is attributed to the planar diffusion (gliding) of CNTs along cellular membranes reducing effective dimensionality of diffusional space. These findings indicate that nanotubes and potentially similar nanostructures are capable of fast and deep permeation into the tissue, which is often difficult to realize with anticancer agents.

Large-Scale Structure of the Molecular Gas in Taurus Revealed by High Spatial Dynamic Range Spectral Line Mapping

NASA Technical Reports Server (NTRS)

Goldsmith, Paul F.

2008-01-01

Viewgraph topics include: optical image of Taurus; dust extinction in IR has provided a new tool for probing cloud morphology; observations of the gas can contribute critical information on gas temperature, gas column density and distribution, mass, and kinematics; the Taurus molecular cloud complex; average spectra in each mask region; mas 2 data; dealing with mask 1 data; behavior of mask 1 pixels; distribution of CO column densities; conversion to H2 column density; variable CO/H2 ratio with values much less than 10(exp -4) at low N indicated by UV results; histogram of N(H2) distribution; H2 column density distribution in Taurus; cumulative distribution of mass and area; lower CO fractional abundance in mask 0 and 1 regions greatly increases mass determined in the analysis; masses determined with variable X(CO) and including diffuse regions agrees well with the found from L(CO); distribution of young stars as a function of molecular column density; star formation efficiency; star formation rate and gas depletion; and enlarged images of some of the regions with numerous young stars. Additional slides examine the origin of the Taurus molecular cloud, evolution from HI gas, kinematics as a clue to its origin, and its relationship to star formation.

A MASSIVE MOLECULAR GAS RESERVOIR IN THE z = 5.3 SUBMILLIMETER GALAXY AzTEC-3

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

Riechers, Dominik A.; Scoville, Nicholas Z.; Capak, Peter L.

2010-09-10

We report the detection of CO J = 2{yields}1, 5{yields}4, and 6{yields}5 emission in the highest-redshift submillimeter galaxy (SMG) AzTEC-3 at z = 5.298, using the Expanded Very Large Array and the Plateau de Bure Interferometer. These observations ultimately confirm the redshift, making AzTEC-3 the most submillimeter-luminous galaxy in a massive z {approx_equal} 5.3 protocluster structure in the COSMOS field. The strength of the CO line emission reveals a large molecular gas reservoir with a mass of 5.3 x 10{sup 10}({alpha}{sub CO}/0.8) M {sub sun}, which can maintain the intense 1800 M {sub sun} yr{sup -1} starburst in this systemmore » for at least 30 Myr, increasing the stellar mass by up to a factor of six in the process. This gas mass is comparable to 'typical' z {approx} 2 SMGs and constitutes {approx_gt}80% of the baryonic mass (gas+stars) and 30%-80% of the total (dynamical) mass in this galaxy. The molecular gas reservoir has a radius of <4 kpc and likely consists of a 'diffuse', low-excitation component, containing (at least) 1/3 of the gas mass (depending on the relative conversion factor {alpha}{sub CO}), and a 'dense', high-excitation component, containing {approx}2/3 of the mass. The likely presence of a substantial diffuse component besides highly excited gas suggests different properties between the star-forming environments in z > 4 SMGs and z > 4 quasar host galaxies, which perhaps trace different evolutionary stages. The discovery of a massive, metal-enriched gas reservoir in an SMG at the heart of a large z = 5.3 protocluster considerably enhances our understanding of early massive galaxy formation, pushing back to a cosmic epoch where the universe was less than 1/12 of its present age.« less

GOT C+: A Herschel Space Observatory Key Program to Study the Diffuse ISM

NASA Astrophysics Data System (ADS)

Langer, William; Velusamy, T.; Goldsmith, P. F.; Li, D.; Pineda, J.; Yorke, H.

2010-01-01

Star formation activity is regulated by pressures in the interstellar medium, which in turn depend on heating and cooling rates, modulated by the gravitational potential, and shock and turbulent pressures. To understand these processes we need information about the diffuse atomic and diffuse molecular gas cloud properties. The ionized carbon CII fine structure line at 1.9 THz is an important tracer of the atomic gas in the diffuse regions and the atomic to molecular cloud transformation. Furthermore, C+ is a major ISM coolant, the Galaxy's strongest emission line, with a total luminosity about a 1000 times that of CO J=1-0. Galactic Observations of the Terahertz C+ Line (GOT C+) is a Herschel Space Observatory Open Time Key Program to study the diffuse interstellar medium by sampling CII line emission throughout the Galactic disk. GOT C+ will obtain high spectral resolution CII using the Heterodyne Instrument for the Far Infrared (HIFI) instrument. It employees deep integrations, wide velocity coverage (350 km s-1) with 0.22 km s-1 resolution, and systematic sparse sampling of the Galactic disk together with observations of selected targets, of over 900 lines of sight. It will be a resource of the atomic gas properties, in the (a) Galactic disk, (b) Galaxy's central 300pc, (c) Galactic warp, (d) high latitude HI clouds, and (e) Photon Dominated Regions (PDRs). Along with HI, CO isotopes, and CI spectra, our C+ data will provide the astronomical community with a rich statistical database of diffuse cloud properties, for understanding the role of barometric pressure and turbulence in cloud evolution in the Galactic ISM and, by extension, other galaxies. The GOT C+ project will provide a template for future even larger-scale CII surveys. This research was conducted at the Jet Propulsion Laboratory, California Institute of Technology and is supported by a NASA grant.

Ionized gas at the edge of the central molecular zone

NASA Astrophysics Data System (ADS)

Langer, W. D.; Goldsmith, P. F.; Pineda, J. L.; Velusamy, T.; Requena-Torres, M. A.; Wiesemeyer, H.

2015-04-01

Context. The edge of the central molecular zone (CMZ) is the location where massive dense molecular clouds with large internal velocity dispersions transition to the surrounding more quiescent and lower CO emissivity region of the Galaxy. Little is known about the ionized gas surrounding the molecular clouds and in the transition region. Aims: We determine the properties of the ionized gas at the edge of the CMZ near Sgr E using observations of N+ and C+. Methods: We observed a small portion of the edge of the CMZ near Sgr E with spectrally resolved [C ii] 158 μm and [N ii] 205 μm fine structure lines at six positions with the GREAT instrument on SOFIA and in [C ii] using Herschel HIFI on-the-fly strip maps. We use the [N ii] spectra along with a radiative transfer model to calculate the electron density of the gas and the [C ii] maps to illuminate the morphology of the ionized gas and model the column density of CO-dark H2. Results: We detect two [C ii] and [N ii] velocity components, one along the line of sight to a CO molecular cloud at - 207 km s-1 associated with Sgr E and the other at -174 km s-1 outside the edge of another CO cloud. From the [N ii] emission we find that the average electron density is in the range of ~5 to 21 cm-3 for these features. This electron density is much higher than that of the disk's warm ionized medium, but is consistent with densities determined for bright diffuse H ii nebula. The column density of the CO-dark H2 layer in the -207 km s-1 cloud is ~1-2 × 1021 cm-2 in agreement with theoretical models. The CMZ extends further out in Galactic radius by ~7 to 14 pc in ionized gas than it does in molecular gas traced by CO. Conclusions: The edge of the CMZ likely contains dense hot ionized gas surrounding the neutral molecular material. The high fractional abundance of N+ and high electron density require an intense EUV field with a photon flux of order 106 to 107 photons cm-2 s-1, and/or efficient proton charge exchange with nitrogen, at temperatures of order 104 K, and/or a large flux of X-rays. Sgr E is a region of massive star formation as indicated by the presence of numerous compact H ii regions. The massive stars are potential sources of the EUV radiation that ionizes and heat the gas. In addition, X-ray sources and the diffuse X-ray emission in the CMZ are candidates for ionizing nitrogen.

Scales of Star Formation: Does Local Environment Matter?

NASA Astrophysics Data System (ADS)

Bittle, Lauren

2018-01-01

I will present my work on measuring molecular gas properties in local universe galaxies to assess the impact of local environment on the gas and thus star formation. I will also discuss the gas properties on spatial scales that span an order of magnitude to best understand the layers of star formation processes. Local environments within these galaxies include external mechanisms from starburst supernova shells, spiral arm structure, and superstar cluster radiation. Observations of CO giant molecular clouds (GMC) of ~150pc resolution in IC 10, the Local Group dwarf starburst, probe the large-scale diffuse gas, some of which are near supernova bubble ridges. We mapped CO clouds across the spiral NGC 7793 at intermediate scales of ~20pc resolution with ALMA. With the clouds, we can test theories of cloud formation and destruction in relation to the spiral arm pattern and cluster population from the HST LEGUS analysis. Addressing the smallest scales, I will show results of 30 Doradus ALMA observations of sub-parsec dense molecular gas clumps only 15pc away from a superstar cluster R136. Though star formation occurs directly from the collapse of densest molecular gas, we test theories of scale-free star formation, which suggests a constant slope of the mass function from ~150pc GMCs to sub-parsec clumps. Probing environments including starburst supernova shells, spiral arm structure, and superstar cluster radiation shed light on how these local external mechanisms affect the molecular gas at various scales of star formation.

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond.

PubMed

Li, Li; Yang, Deshuai; Fisher, Trevor R; Qiao, Qi; Yang, Zhen; Hu, Na; Chen, Xiangshu; Huang, Liangliang

2017-10-24

The loading-dependent diffusion behavior of CH 4 , CO 2 , SO 2 , and their binary mixtures in ZIF-10 has been investigated in detail by using classical molecular dynamics simulations. Our simulation results demonstrate that the self-diffusion coefficient D i of CH 4 molecules decreases sharply and monotonically with the loading while those of both CO 2 and SO 2 molecules initially display a slight increase at low uptakes and follow a slow decrease at high uptakes. Accordingly, the interaction energies between CH 4 molecules and ZIF-10 remain nearly constant regardless of the loading due to the absence of hydrogen bonds (HBs), while the interaction energies between CO 2 (or SO 2 ) and ZIF-10 decease rapidly with the loading, especially at small amounts of gas molecules. Such different loading-dependent diffusion and interaction mechanisms can be attributed to the relevant HB behavior between gas molecules and ZIF-10. At low loadings, both the number and strength of HBs between CO 2 (or SO 2 ) molecules and ZIF-10 decrease obviously as the loading increases, which is responsible for the slight increase of their diffusion coefficients. However, at high loadings, their HB strength increases with the loading. Similar loading-dependent phenomena of diffusion, interaction, and HB behavior can be observed for CH 4, CO 2 , and SO 2 binary mixtures in ZIF-10, only associated with some HB competition between CO 2 and SO 2 molecules in the case of the CO 2 /SO 2 mixture.

Variations between Dust and Gas in the Diffuse Interstellar Medium. III. Changes in Dust Properties

NASA Astrophysics Data System (ADS)

Reach, William T.; Bernard, Jean-Philippe; Jarrett, Thomas H.; Heiles, Carl

2017-12-01

We study infrared emission of 17 isolated, diffuse clouds with masses of order {10}2 {M}ȯ to test the hypothesis that grain property variations cause the apparently low gas-to-dust ratios that have been measured in those clouds. Maps of the clouds were constructed from Wide-field Infrared Survey Explorer (WISE) data and directly compared with the maps of dust optical depth from Planck. The mid-infrared emission per unit dust optical depth has a significant trend toward lower values at higher optical depths. The trend can be quantitatively explained by the extinction of starlight within the clouds. The relative amounts of polycyclic aromatic hydrocarbon and very small grains traced by WISE, compared with large grains tracked by Planck, are consistent with being constant. The temperature of the large grains significantly decreases for clouds with larger dust optical depth; this trend is partially due to dust property variations, but is primarily due to extinction of starlight. We updated the prediction for molecular hydrogen column density, taking into account variations in dust properties, and find it can explain the observed dust optical depth per unit gas column density. Thus, the low gas-to-dust ratios in the clouds are most likely due to “dark gas” that is molecular hydrogen.

SH Observations In and Toward Sgr B2(N): Linking the Missing Sulfur

NASA Astrophysics Data System (ADS)

McCarthy, Michael

Where is the missing sulfur in the molecular reservoir of the interstellar medium (ISM)? In the warm gas phase ISM, the abundance of sulfur is nearly equivalent to its solar value, but in the cold, diffuse clouds which span the space between stars, sulfur is depleted by several orders of magnitude. Our inability to account for this depletion represents a significant gap in our understanding of the fundamental chemical and physical processes occurring in the primordial reservoirs of gas and dust in the ISM. Central to this chemistry is SH, a radical for which few observations presently exist, and for which SOFIA is uniquely capable of accessing in its ground rotational state. We propose observations of SH in the cold, shocked molecular shell surrounding Sgr B2(N), and, simultaneously, in diffuse and translucent clouds along the line of sight to Sgr B2(N). We will constrain the abundance of SH, and compare it to previous measurements of SO, CS, C_2S, HCS(+) , H_2CS, and H_2S in these sources which span the evolutionary timescale from diffuse clouds to dense, cold shocked regions.

Molecular Dynamics Simulation of the Crystal Nucleation and Growth Behavior of Methane Hydrate in the Presence of the Surface and Nanopores of Porous Sediment.

PubMed

Yan, Ke-Feng; Li, Xiao-Sen; Chen, Zhao-Yang; Xia, Zhi-Ming; Xu, Chun-Gang; Zhang, Zhiqiang

2016-08-09

The behavior of hydrate formation in porous sediment has been widely studied because of its importance in the investigation of reservoirs and in the drilling of natural gas hydrate. However, it is difficult to understand the hydrate nucleation and growth mechanism on the surface and in the nanopores of porous media by experimental and numerical simulation methods. In this work, molecular dynamics simulations of the nucleation and growth of CH4 hydrate in the presence of the surface and nanopores of clay are carried out. The molecular configurations and microstructure properties are analyzed for systems containing one H2O hydrate layer (System A), three H2O hydrate layers (System B), and six H2O hydrate layers (System C) in both clay and the bulk solution. It is found that hydrate formation is more complex in porous media than in the pure bulk solution and that there is cooperativity between hydrate growth and molecular diffusion in clay nanopores. The hydroxylated edge sites of the clay surface could serve as a source of CH4 molecules to facilitate hydrate nucleation. The diffusion velocity of molecules is influenced by the growth of the hydrate that forms a block in the throats of the clay nanopore. Comparing hydrate growth in different clay pore sizes reveals that the pore size plays an important role in hydrate growth and molecular diffusion in clay. This simulation study provides the microscopic mechanism of hydrate nucleation and growth in porous media, which can be favorable for the investigation of the formation of natural gas hydrate in sediments.

Cosmic rays, gas and dust in nearby anticentre clouds. I. CO-to-H2 conversion factors and dust opacities

NASA Astrophysics Data System (ADS)

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

2017-05-01

Aims: We aim to explore the capabilities of dust emission and γ rays for probing the properties of the interstellar medium in the nearby anti-centre region, using γ-ray observations with the Fermi Large Area Telescope (LAT), and the thermal dust optical depth inferred from Planck and IRAS observations. We also aim to study massive star-forming clouds including the well known Taurus, Auriga, Perseus, and California molecular clouds, as well as a more diffuse structure which we refer to as Cetus. In particular, we aim at quantifying potential variations in cosmic-ray density and dust properties per gas nucleon across the different gas phases and different clouds, and at measuring the CO-to-H2 conversion factor, XCO, in different environments. Methods: We have separated six nearby anti-centre clouds that are coherent in velocities and distances, from the Galactic-disc background in H I 21-cm and 12CO 2.6-mm line emission. We have jointly modelled the γ-ray intensity recorded between 0.4 and 100 GeV, and the dust optical depth τ353 at 353 GHz as a combination of H I-bright, CO-bright, and ionised gas components. The complementary information from dust emission and γ rays was used to reveal the gas not seen, or poorly traced, by H I, free-free, and 12CO emissions, namely (I) the opaque H iand diffuse H2 present in the Dark Neutral Medium at the atomic-molecular transition, and (II) the dense H2 to be added where 12CO lines saturate. Results: The measured interstellar γ-ray spectra support a uniform penetration of the cosmic rays with energies above a few GeV through the clouds, from the atomic envelopes to the 12CO-bright cores, and with a small ± 9% cloud-to-cloud dispersion in particle flux. We detect the ionised gas from the H iiregion NGC 1499 in the dust and γ-ray emissions and measure its mean electron density and temperature. We find a gradual increase in grain opacity as the gas (atomic or molecular) becomes more dense. The increase reaches a factor of four to six in the cold molecular regions that are well shielded from stellar radiation. Consequently, the XCO factor derived from dust is systematically larger by 30% to 130% than the γ-ray estimate. We also evaluate the average γ-ray XCO factor for each cloud, and find that XCO tends to decrease from diffuse to more compact molecular clouds, as expected from theory. We find XCO factors in the anti-centre clouds close to or below 1020 cm-2 K-1 km-1 s, in agreement with other estimates in the solar neighbourhood. Together, they confirm the long-standing unexplained discrepancy, by a factor of two, between the mean XCO values measured at parsec scales in nearby clouds and those obtained at kiloparsec scale in the Galaxy. Our results also highlight large quantitative discrepancies in 12CO intensities between simulations and observations at low molecular gas densities.

THE GREEN BANK TELESCOPE MAPS THE DENSE, STAR-FORMING GAS IN THE NEARBY STARBURST GALAXY M82

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

Kepley, Amanda A.; Frayer, David; Leroy, Adam K.

Observations of the Milky Way and nearby galaxies show that dense molecular gas correlates with recent star formation, suggesting that the formation of this gas phase may help regulate star formation. A key test of this idea requires wide-area, high-resolution maps of dense molecular gas in galaxies to explore how local physical conditions drive dense gas formation, but these observations have been limited because of the faintness of dense gas tracers like HCN and HCO{sup +}. Here we demonstrate the power of the Robert C. Byrd Green Bank Telescope (GBT)—the largest single-dish millimeter radio telescope—for mapping dense gas in galaxiesmore » by presenting the most sensitive maps yet of HCN and HCO{sup +} in the starburst galaxy M82. The HCN and HCO{sup +} in the disk of this galaxy correlates with both recent star formation and more diffuse molecular gas and shows kinematics consistent with a rotating torus. The HCO{sup +} emission extending to the north and south of the disk is coincident with the outflow previously identified in CO and traces the eastern edge of the hot outflowing gas. The central starburst region has a higher ratio of star formation to dense gas than the outer regions, pointing to the starburst as a key driver of this relationship. These results establish that the GBT can efficiently map the dense molecular gas at 90 GHz in nearby galaxies, a capability that will increase further with the 16 element feed array under construction.« less

HD 62542: Probing the Bare, Dense Core of an Interstellar Cloud

NASA Astrophysics Data System (ADS)

Welty, Daniel; Sonnentrucker, Paule G.; Rachford, Brian; Snow, Theodore; York, Donald G.

2018-01-01

We discuss the interstellar absorption from many atomic and molecular species seen in high-resolution HST/STIS UV spectra of the moderately reddened B3-5 V star HD 62542 [E(B-V) ~ 0.35; AV ~ 1.2]. This remarkable sight line exhibits both very steep far-UV extinction and a high fraction of hydrogen in molecular form -- with strong absorption from CH, C2, CN, and CO but weak absorption from CH+ and most of the commonly observed diffuse interstellar bands. Most of the material appears to reside in a single narrow velocity component -- thus offering a rare opportunity to probe the relatively dense, primarily molecular core of a single interstellar cloud, with little associated diffuse atomic gas.Detailed analyses of the absorption-line profiles seen in the UV spectra reveal a number of properties of the main diffuse molecular cloud toward HD 62542:1) The depletions of Mg, Si, and Fe are more severe than those seen in any other sight line, but the depletions of Cl and Kr are very mild; the overall pattern of depletions differs somewhat from those derived from larger samples of Galactic sight lines.2) The rotational excitation of H2 and C2 indicates that the gas is fairly cold (Tk = 40-45 K) and moderately dense (nH > 420 cm-3) somewhat higher densities are suggested by the fine-structure excitation of neutral carbon.3) The excitation temperatures characterizing the rotational populations of both 12CO (11.7 K) and 13CO (7.7 K) are higher than those typically found for Galactic diffuse molecular clouds.4) Carbon is primarily singly ionized -- N(C+) > N(CO) > N(C).5) The relative abundances of various trace neutral atomic species reflect the effects of both the steep far-UV extinction and the severe depletions of some elements.6) Differences in line widths for the various atomic and molecular species are suggestive of differences in spatial distribution within the main cloud.Support for this study was provided by NASA, via STScI grant GO-12277.008-A.

Herschel HIFI GOT C+ Survey: CII, HI, and CO Emissions in a Sample of Transition Clouds and Star-Forming regions in the Inner Galaxy

NASA Astrophysics Data System (ADS)

Pineda, Jorge; Velusamy, Thangasamy; Langer, William D.; Goldsmith, Paul; Li, Di; Yorke, Harold

The GOT C+ a HIFI Herschel Key Project, studies the diffuse ISM throughout the Galactic Plane, using C+ as cloud tracer. The C+ line at 1.9 THz traces a so-far poorly studied stage in ISM cloud evolution -the transitional clouds going from atomic HI to molecular H2. This transition cloud phase, which is difficult to observe in HI and CO alone, may be best characterized via CII emission or absorption. The C+ line is also an excellent tracer of the warm diffuse gas and the warm, dense gas in the Photon Dominated Regions (PDRs). We can, therefore, use the CII emission as a probe to understand the effects of star formation on their interstellar environment. We present our first results on the transition between dense and hot gas (traced by CII) and dense and cold gas (traced by 12CO and 13CO) along a few representative lines of sight in the inner Galaxy from longitude 325 degrees to 25 degrees, taken during the HIFI Priority Science Phase. Comparisons of the high spectral resolution ( 1 km/s) HIFI data on C+ with HI, 12CO, and 13CO spectra allow us to separate out the different ISM components along each line of sight. Our results provide detailed information about the transition of diffuse atomic to molecular gas clouds needed to understand star formation and the lifecycle of the interstellar gas. These observations are being carried out with the Herschel Space Observatory, which is an ESA cornerstone mission, with contributions from NASA. This research was conducted at the Jet Propulsion Laboratory, California Institute of Technology under contract with the National Aeronautics and Space Administration. JLP was supported under the NASA Postdoctoral Program at JPL, Caltech, administered by Oak Ridge Associated Universities through a contract with NASA, and is currently supported as a Caltech-JPL Postdoctoral associate.

An Introduction to the Gas Phase

NASA Astrophysics Data System (ADS)

Vallance, Claire

2017-11-01

'An Introduction to the Gas Phase' is adapted from a set of lecture notes for a core first year lecture course in physical chemistry taught at the University of Oxford. The book is intended to give a relatively concise introduction to the gas phase at a level suitable for any undergraduate scientist. After defining the gas phase, properties of gases such as temperature, pressure, and volume are discussed. The relationships between these properties are explained at a molecular level, and simple models are introduced that allow the various gas laws to be derived from first principles. Finally, the collisional behaviour of gases is used to explain a number of gas-phase phenomena, such as effusion, diffusion, and thermal conductivity.

The effect of non-equilibrium metal cooling on the interstellar medium

NASA Astrophysics Data System (ADS)

Capelo, Pedro R.; Bovino, Stefano; Lupi, Alessandro; Schleicher, Dominik R. G.; Grassi, Tommaso

2018-04-01

By using a novel interface between the modern smoothed particle hydrodynamics code GASOLINE2 and the chemistry package KROME, we follow the hydrodynamical and chemical evolution of an isolated galaxy. In order to assess the relevance of different physical parameters and prescriptions, we constructed a suite of 10 simulations, in which we vary the chemical network (primordial and metal species), how metal cooling is modelled (non-equilibrium versus equilibrium; optically thin versus thick approximation), the initial gas metallicity (from 10 to 100 per cent solar), and how molecular hydrogen forms on dust. This is the first work in which metal injection from supernovae, turbulent metal diffusion, and a metal network with non-equilibrium metal cooling are self-consistently included in a galaxy simulation. We find that properly modelling the chemical evolution of several metal species and the corresponding non-equilibrium metal cooling has important effects on the thermodynamics of the gas, the chemical abundances, and the appearance of the galaxy: the gas is typically warmer, has a larger molecular-gas mass fraction, and has a smoother disc. We also conclude that, at relatively high metallicity, the choice of molecular-hydrogen formation rates on dust is not crucial. Moreover, we confirm that a higher initial metallicity produces a colder gas and a larger fraction of molecular gas, with the low-metallicity simulation best matching the observed molecular Kennicutt-Schmidt relation. Finally, our simulations agree quite well with observations that link star formation rate to metal emission lines.

A scaling law of radial gas distribution in disk galaxies

NASA Technical Reports Server (NTRS)

Wang, Zhong

1990-01-01

Based on the idea that local conditions within a galactic disk largely determine the region's evolution time scale, researchers built a theoretical model to take into account molecular cloud and star formations in the disk evolution process. Despite some variations that may be caused by spiral arms and central bulge masses, they found that many late-type galaxies show consistency with the model in their radial atomic and molecular gas profiles. In particular, researchers propose that a scaling law be used to generalize the gas distribution characteristics. This scaling law may be useful in helping to understand the observed gas contents in many galaxies. Their model assumes an exponential mass distribution with disk radius. Most of the mass are in atomic gas state at the beginning of the evolution. Molecular clouds form through a modified Schmidt Law which takes into account gravitational instabilities in a possible three-phase structure of diffuse interstellar medium (McKee and Ostriker, 1977; Balbus and Cowie, 1985); whereas star formation proceeds presumably unaffected by the environmental conditions outside of molecular clouds (Young, 1987). In such a model both atomic and molecular gas profiles in a typical galactic disk (as a result of the evolution) can be fitted simultaneously by adjusting the efficiency constants. Galaxies of different sizes and masses, on the other hand, can be compared with the model by simply scaling their characteristic length scales and shifting their radial ranges to match the assumed disk total mass profile sigma tot(r).

Breakdown and Limit of Continuum Diffusion Velocity for Binary Gas Mixtures from Direct Simulation

NASA Astrophysics Data System (ADS)

Martin, Robert Scott; Najmabadi, Farrokh

2011-05-01

This work investigates the breakdown of the continuum relations for diffusion velocity in inert binary gas mixtures. Values of the relative diffusion velocities for components of a gas mixture may be calculated using of Chapman-Enskog theory and occur not only due to concentration gradients, but also pressure and temperature gradients in the flow as described by Hirschfelder. Because Chapman-Enskog theory employs a linear perturbation around equilibrium, it is expected to break down when the velocity distribution deviates significantly from equilibrium. This breakdown of the overall flow has long been an area of interest in rarefied gas dynamics. By comparing the continuum values to results from Bird's DS2V Monte Carlo code, we propose a new limit on the continuum approach specific to binary gases. To remove the confounding influence of an inconsistent molecular model, we also present the application of the variable hard sphere (VSS) model used in DS2V to the continuum diffusion velocity calculation. Fitting sample asymptotic curves to the breakdown, a limit, Vmax, that is a fraction of an analytically derived limit resulting from the kinetic temperature of the mixture is proposed. With an expected deviation of only 2% between the physical values and continuum calculations within ±Vmax/4, we suggest this as a conservative estimate on the range of applicability for the continuum theory.

Parallel Large-Scale Molecular Dynamics Simulation Opens New Perspective to Clarify the Effect of a Porous Structure on the Sintering Process of Ni/YSZ Multiparticles.

PubMed

Xu, Jingxiang; Higuchi, Yuji; Ozawa, Nobuki; Sato, Kazuhisa; Hashida, Toshiyuki; Kubo, Momoji

2017-09-20

Ni sintering in the Ni/YSZ porous anode of a solid oxide fuel cell changes the porous structure, leading to degradation. Preventing sintering and degradation during operation is a great challenge. Usually, a sintering molecular dynamics (MD) simulation model consisting of two particles on a substrate is used; however, the model cannot reflect the porous structure effect on sintering. In our previous study, a multi-nanoparticle sintering modeling method with tens of thousands of atoms revealed the effect of the particle framework and porosity on sintering. However, the method cannot reveal the effect of the particle size on sintering and the effect of sintering on the change in the porous structure. In the present study, we report a strategy to reveal them in the porous structure by using our multi-nanoparticle modeling method and a parallel large-scale multimillion-atom MD simulator. We used this method to investigate the effect of YSZ particle size and tortuosity on sintering and degradation in the Ni/YSZ anodes. Our parallel large-scale MD simulation showed that the sintering degree decreased as the YSZ particle size decreased. The gas fuel diffusion path, which reflects the overpotential, was blocked by pore coalescence during sintering. The degradation of gas diffusion performance increased as the YSZ particle size increased. Furthermore, the gas diffusion performance was quantified by a tortuosity parameter and an optimal YSZ particle size, which is equal to that of Ni, was found for good diffusion after sintering. These findings cannot be obtained by previous MD sintering studies with tens of thousands of atoms. The present parallel large-scale multimillion-atom MD simulation makes it possible to clarify the effects of the particle size and tortuosity on sintering and degradation.

STAR FORMATION SUPPRESSION DUE TO JET FEEDBACK IN RADIO GALAXIES WITH SHOCKED WARM MOLECULAR GAS

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

Lanz, Lauranne; Ogle, Patrick M.; Appleton, Philip N.

2016-07-20

We present Herschel observations of 22 radio galaxies, selected for the presence of shocked, warm molecular hydrogen emission. We measured and modeled spectral energy distributions in 33 bands from the ultraviolet to the far-infrared to investigate the impact of jet feedback on star formation activity. These galaxies are massive, early-type galaxies with normal gas-to-dust ratios, covering a range of optical and infrared colors. We find that the star formation rate (SFR) is suppressed by a factor of ∼3–6, depending on how molecular gas mass is estimated. We suggest that this suppression is due to the shocks driven by the radiomore » jets injecting turbulence into the interstellar medium (ISM), which also powers the luminous warm H{sub 2} line emission. Approximately 25% of the sample shows suppression by more than a factor of 10. However, the degree of SFR suppression does not correlate with indicators of jet feedback including jet power, diffuse X-ray emission, or intensity of warm molecular H{sub 2} emission, suggesting that while injected turbulence likely impacts star formation, the process is not purely parameterized by the amount of mechanical energy dissipated into the ISM. Radio galaxies with shocked warm molecular gas cover a wide range in SFR–stellar mass space, indicating that these galaxies are in a variety of evolutionary states, from actively star-forming and gas-rich to quiescent and gas-poor. SFR suppression appears to have the largest impact on the evolution of galaxies that are moderately gas-rich.« less

Multiphase chemical kinetics of OH radical uptake by molecular organic markers of biomass burning aerosols: humidity and temperature dependence, surface reaction, and bulk diffusion.

PubMed

Arangio, Andrea M; Slade, Jonathan H; Berkemeier, Thomas; Pöschl, Ulrich; Knopf, Daniel A; Shiraiwa, Manabu

2015-05-14

Multiphase reactions of OH radicals are among the most important pathways of chemical aging of organic aerosols in the atmosphere. Reactive uptake of OH by organic compounds has been observed in a number of studies, but the kinetics of mass transport and chemical reaction are still not fully understood. Here we apply the kinetic multilayer model of gas-particle interactions (KM-GAP) to experimental data from OH exposure studies of levoglucosan and abietic acid, which serve as surrogates and molecular markers of biomass burning aerosol (BBA). The model accounts for gas-phase diffusion within a cylindrical coated-wall flow tube, reversible adsorption of OH, surface-bulk exchange, bulk diffusion, and chemical reactions at the surface and in the bulk of the condensed phase. The nonlinear dependence of OH uptake coefficients on reactant concentrations and time can be reproduced by KM-GAP. We find that the bulk diffusion coefficient of the organic molecules is approximately 10(-16) cm(2) s(-1), reflecting an amorphous semisolid state of the organic substrates. The OH uptake is governed by reaction at or near the surface and can be kinetically limited by surface-bulk exchange or bulk diffusion of the organic reactants. Estimates of the chemical half-life of levoglucosan in 200 nm particles in a biomass burning plume increase from 1 day at high relative humidity to 1 week under dry conditions. In BBA particles transported to the free troposphere, the chemical half-life of levoglucosan can exceed 1 month due to slow bulk diffusion in a glassy matrix at low temperature.

Technical basis for inner container leak detection sensitivity goals in 3013 DE surveillance

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

Berg, John M.

Helium leak checking of 3013 inner container lids is under consideration for addition to DE Surveillance tasks as an improved means to detect any through-wall flaws that may have formed during storage. This white paper evaluates whether leak checking at DE could replace and improve upon the current method of comparing gas compositions and pressures within the inner and outer containers. We have used viscous and molecular flow equations in ANSI N14.5 to calculate what the measured standard helium leak rate would be for hypothetical leaks of three different sizes. For comparison, we have also calculated the effects on gasmore » composition and pressure differences as a function of pre-DE storage time for the same three leak sizes, using molecular and viscous flow equations as well as diffusion equations to predict the relevant gas transport. For a hypothetical leak that would be measured at 1x10 -7 std cc/sec, likely an achievable sensitivity using helium leak checking at DE, the calculations predict no measurable effect on pressure difference or gas composition as measured by DE gas analysis. We also calculate that it would take over 200 years for water vapor to diffuse through a 10 -7 std cc/sec leak enough to raise the RH outer container to half the RH value in the inner container. A leak 100 times larger, which would be measured at 1x10 -5 std cc/sec, the same water vapor diffusion would take at least 14 years. Our conclusion is that helium leak checking will be useful even at a sensitivity of 1x10 -5 std cc/sec, and a significant improvement over current DE methods at a sensitivity of 1x10 -7 std cc/sec.« less

Gas uptake and chemical aging of semisolid organic aerosol particles

PubMed Central

Shiraiwa, Manabu; Ammann, Markus; Koop, Thomas; Pöschl, Ulrich

2011-01-01

Organic substances can adopt an amorphous solid or semisolid state, influencing the rate of heterogeneous reactions and multiphase processes in atmospheric aerosols. Here we demonstrate how molecular diffusion in the condensed phase affects the gas uptake and chemical transformation of semisolid organic particles. Flow tube experiments show that the ozone uptake and oxidative aging of amorphous protein is kinetically limited by bulk diffusion. The reactive gas uptake exhibits a pronounced increase with relative humidity, which can be explained by a decrease of viscosity and increase of diffusivity due to hygroscopic water uptake transforming the amorphous organic matrix from a glassy to a semisolid state (moisture-induced phase transition). The reaction rate depends on the condensed phase diffusion coefficients of both the oxidant and the organic reactant molecules, which can be described by a kinetic multilayer flux model but not by the traditional resistor model approach of multiphase chemistry. The chemical lifetime of reactive compounds in atmospheric particles can increase from seconds to days as the rate of diffusion in semisolid phases can decrease by multiple orders of magnitude in response to low temperature or low relative humidity. The findings demonstrate that the occurrence and properties of amorphous semisolid phases challenge traditional views and require advanced formalisms for the description of organic particle formation and transformation in atmospheric models of aerosol effects on air quality, public health, and climate. PMID:21690350

The Connection between Different Tracers of the Diffuse Interstellar Medium: Kinematics

NASA Astrophysics Data System (ADS)

Rice, Johnathan S.; Federman, S. R.; Flagey, Nicolas; Goldsmith, Paul F.; Langer, William D.; Pineda, Jorge L.; Lambert, D. L.

2018-05-01

Using visible, radio, microwave, and submillimeter data, we study several lines of sight toward stars generally closer than 1 kpc on a component-by-component basis. We derive the component structure seen in absorption at visible wavelengths from Ca II, Ca I, K I, CH, CH+, and CN and compare it to emission from H I, CO and its isotopologues, and C+ from the GOT C+ survey. The correspondence between components in emission and absorption helps create a more unified picture of diffuse atomic and molecular gas in the interstellar medium. We also discuss how these tracers are related to the CO-dark H2 gas probed by C+ emission and discuss the kinematic connections among the species observed.

Gas sensing properties and in situ diffuse reflectance infrared Fourier transform spectroscopy study of trichloroethylene adsorption and reactions on SnO2 films

NASA Astrophysics Data System (ADS)

Zhang, Zhenxin; Huang, Kaijin; Yuan, Fangli; Xie, Changsheng

2014-05-01

The detection of trichloroethylene has attracted much attention because it has an important effect on human health. The sensitivity of the SnO2 flat-type coplanar gas sensor arrays to 100 ppm trichloroethylene in air was investigated. The adsorption and surface reactions of trichloroethylene were investigated at 100-200 °C by in-situ diffuse reflection Fourier transform infrared spectroscopy (DIRFTS) on SnO2 films. Molecularly adsorbed trichloroethylene, dichloroacetyl chloride (DCAC), phosgene, HCl, CO, H2O, CHCl3, Cl2 and CO2 surface species are formed during trichloroethylene adsorption at 100-200 °C. A possible mechanism of the reaction process is discussed.

Low cost fuel cell diffusion layer configured for optimized anode water management

DOEpatents

Owejan, Jon P; Nicotera, Paul D; Mench, Matthew M; Evans, Robert E

2013-08-27

A fuel cell comprises a cathode gas diffusion layer, a cathode catalyst layer, an anode gas diffusion layer, an anode catalyst layer and an electrolyte. The diffusion resistance of the anode gas diffusion layer when operated with anode fuel is higher than the diffusion resistance of the cathode gas diffusion layer. The anode gas diffusion layer may comprise filler particles having in-plane platelet geometries and be made of lower cost materials and manufacturing processes than currently available commercial carbon fiber substrates. The diffusion resistance difference between the anode gas diffusion layer and the cathode gas diffusion layer may allow for passive water balance control.

Reduction of molecular gas diffusion through gaskets in leaf gas exchange cuvettes by leaf-mediated pores.

PubMed

Boesgaard, Kristine S; Mikkelsen, Teis N; Ro-Poulsen, Helge; Ibrom, Andreas

2013-07-01

There is an ongoing debate on how to correct leaf gas exchange measurements for the unavoidable diffusion leakage that occurs when measurements are done in non-ambient CO2 concentrations. In this study, we present a theory on how the CO2 diffusion gradient over the gasket is affected by leaf-mediated pores (LMP) and how LMP reduce diffusive exchange across the gaskets. Recent discussions have so far neglected the processes in the quasi-laminar boundary layer around the gasket. Counter intuitively, LMP reduce the leakage through gaskets, which can be explained by assuming that the boundary layer at the exterior of the cuvette is enriched with air from the inside of the cuvette. The effect can thus be reduced by reducing the boundary layer thickness. The theory clarifies conflicting results from earlier studies. We developed leaf adaptor frames that eliminate LMP during measurements on delicate plant material such as grass leaves with circular cross section, and the effectiveness is shown with respiration measurements on a harp of Deschampsia flexuosa leaves. We conclude that the best solution for measurements with portable photosynthesis systems is to avoid LMP rather than trying to correct for the effects. © 2013 John Wiley & Sons Ltd.

C+/CO Transitions in the Diffuse ISM: Transitional Cloud Sample from the GOT C+ Survey of [CII] in the inner Galaxy at l = -30deg to 30deg

NASA Astrophysics Data System (ADS)

Velusamy, T.; Pineda, J. L.; Langer, W. D.; Willacy, K.; Goldsmith, P. F.

2011-05-01

Our knowledge of interstellar gas has been limited primarily to the diffuse atomic phase traced by HI and the well-shielded molecular phase traced by CO. Recently, using the first results of the Herschel Key Project GOT C+, a HIFI C+ survey of the Galactic plane, Velusamy, Langer, Pineda et al. (A&A 521, L18, 2010) have shown that in the diffuse interstellar transition clouds a significant fraction of the carbon exists primarily as C^+ with little C^0 and CO in a warm 'dark gas' layer in which hydrogen is mostly H_2 with little atomic H, surrounding a modest 12CO-emitting core. The [CII] fine structure transition, at 1.9 THz (158 μm) is the best tracer of this component of the interstellar medium, which is critical to our understanding of the atomic to molecular cloud transitions. The Herschel Key Project GOT C+ is designed to study such clouds by observing with HIFI the [CII] line emission along 500 lines of sight (LOSs) throughout the Galactic disk. Here we present the identification and chemical status of a few hundred diffuse and transition clouds traced by [CII], along with auxiliary HI and CO data covering ~100 LOSs in the inner Galaxy between l= -30° and 30°. We identify transition clouds as [CII] components that are characterized by the presence of both HI and 12CO, but no 13CO emission. The intensities, I(CII) and I(HI), are used as measures of the visual extinction, AV, in the cloud up to the C^+/C^0/CO transition layer and a comparison with I(12CO) yields a more complete H_2 molecular inventory. Our results show that [CII] emission is an excellent tool to study transition clouds and their carbon chemistry in the ISM, in particular as a unique tracer of molecular H_2, which is not easily observed by other means. The large sample presented here will serve as a resource to study the chemical and physical status of diffuse transition clouds in a wide range of Galactic environments and constrain the physical parameters such as the FUV intensity and cosmic ray ionization rate that drive the CO chemistry in the diffuse ISM.

NMR spin-rotation relaxation and diffusion of methane

NASA Astrophysics Data System (ADS)

Singer, P. M.; Asthagiri, D.; Chapman, W. G.; Hirasaki, G. J.

2018-05-01

The translational diffusion-coefficient and the spin-rotation contribution to the 1H NMR relaxation rate for methane (CH4) are investigated using MD (molecular dynamics) simulations, over a wide range of densities and temperatures, spanning the liquid, supercritical, and gas phases. The simulated diffusion-coefficients agree well with measurements, without any adjustable parameters in the interpretation of the simulations. A minimization technique is developed to compute the angular velocity for non-rigid spherical molecules, which is used to simulate the autocorrelation function for spin-rotation interactions. With increasing diffusivity, the autocorrelation function shows increasing deviations from the single-exponential decay predicted by the Langevin theory for rigid spheres, and the deviations are quantified using inverse Laplace transforms. The 1H spin-rotation relaxation rate derived from the autocorrelation function using the "kinetic model" agrees well with measurements in the supercritical/gas phase, while the relaxation rate derived using the "diffusion model" agrees well with measurements in the liquid phase. 1H spin-rotation relaxation is shown to dominate over the MD-simulated 1H-1H dipole-dipole relaxation at high diffusivity, while the opposite is found at low diffusivity. At high diffusivity, the simulated spin-rotation correlation time agrees with the kinetic collision time for gases, which is used to derive a new expression for 1H spin-rotation relaxation, without any adjustable parameters.

Applicability of a diffusion model to lateral transport in the terrestrial and lunar exospheres.

NASA Technical Reports Server (NTRS)

Hodges, R. R., Jr.

1972-01-01

Kinetic theory is used to determine a series expansion of the vertical flux of particles in an exosphere in terms of time and space derivatives of particle concentration, exobase velocity, and temperature. For sufficiently large scale variations of these parameters in time and space, the series can be truncated to a form that is similar to a diffusion equation. Owing to this analogy, it is possible to unite the mathematical description of molecular diffusion, which governs thermospheric flow, and the corresponding exospheric equation by using effective transport coefficients which change smoothly with altitude through the transition from thermosphere to exosphere. A new definition of the exobase for lateral flow emerges from the analogy of exospheric and thermospheric diffusion, as the altitude where the horizontal mean free path length equals the mean horizontal extent of ballistic trajectories of the transported gas, as opposed to the scale height of the dominant gas which determines the exobase for escape. It is shown that the approximation of exospheric lateral flow as a diffusion process is applicable to global scale problems concerning terrestrial helium and heavier gases, and lunar gases heavier than helium.

Evaporation of liquid droplets of nano- and micro-meter size as a function of molecular mass and intermolecular interactions: experiments and molecular dynamics simulations.

PubMed

Hołyst, Robert; Litniewski, Marek; Jakubczyk, Daniel

2017-09-13

Transport of heat to the surface of a liquid is a limiting step in the evaporation of liquids into an inert gas. Molecular dynamics (MD) simulations of a two component Lennard-Jones (LJ) fluid revealed two modes of energy transport from a vapour to an interface of an evaporating droplet of liquid. Heat is transported according to the equation of temperature diffusion, far from the droplet of radius R. The heat flux, in this region, is proportional to temperature gradient and heat conductivity in the vapour. However at some distance from the interface, Aλ, (where λ is the mean free path in the gas), the temperature has a discontinuity and heat is transported ballistically i.e. by direct individual collisions of gas molecules with the interface. This ballistic transport reduces the heat flux (and consequently the mass flux) by the factor R/(R + Aλ) in comparison to the flux obtained from temperature diffusion. Thus it slows down the evaporation of droplets of sizes R ∼ Aλ and smaller (practically for sizes from 10 3 nm down to 1 nm). We analyzed parameter A as a function of interactions between molecules and their masses. The rescaled parameter, A(k B T b /ε 11 ) 1/2 , is a linear function of the ratio of the molecular mass of the liquid molecules to the molecular mass of the gas molecules, m 1 /m 2 (for a series of chemically similar compounds). Here ε 11 is the interaction parameter between molecules in the liquid (proportional to the enthalpy of evaporation) and T b is the temperature of the gas in the bulk. We tested the predictions of MD simulations in experiments performed on droplets of ethylene glycol, diethylene glycol, triethylene glycol and tetraethylene glycol. They were suspended in an electrodynamic trap and evaporated into dry nitrogen gas. A changes from ∼1 (for ethylene glycol) to approximately 10 (for tetraethylene glycol) and has the same dependence on molecular parameters as obtained for the LJ fluid in MD simulations. The value of x = A(k B T b /ε 11 ) 1/2 is of the order of 1 (for water x = 1.8, glycerol x = 1, ethylene glycol x = 0.4, tetraethylene glycol x = 2.1 evaporating into dry nitrogen at room temperature and for Lennard-Jones fluids x = 2 for m 1 /m 2 = 1 and low temperature).

STAR FORMATION LAWS: THE EFFECTS OF GAS CLOUD SAMPLING

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

Calzetti, D.; Liu, G.; Koda, J., E-mail: calzetti@astro.umass.edu

Recent observational results indicate that the functional shape of the spatially resolved star formation-molecular gas density relation depends on the spatial scale considered. These results may indicate a fundamental role of sampling effects on scales that are typically only a few times larger than those of the largest molecular clouds. To investigate the impact of this effect, we construct simple models for the distribution of molecular clouds in a typical star-forming spiral galaxy and, assuming a power-law relation between star formation rate (SFR) and cloud mass, explore a range of input parameters. We confirm that the slope and the scattermore » of the simulated SFR-molecular gas surface density relation depend on the size of the sub-galactic region considered, due to stochastic sampling of the molecular cloud mass function, and the effect is larger for steeper relations between SFR and molecular gas. There is a general trend for all slope values to tend to {approx}unity for region sizes larger than 1-2 kpc, irrespective of the input SFR-cloud relation. The region size of 1-2 kpc corresponds to the area where the cloud mass function becomes fully sampled. We quantify the effects of selection biases in data tracing the SFR, either as thresholds (i.e., clouds smaller than a given mass value do not form stars) or as backgrounds (e.g., diffuse emission unrelated to current star formation is counted toward the SFR). Apparently discordant observational results are brought into agreement via this simple model, and the comparison of our simulations with data for a few galaxies supports a steep (>1) power-law index between SFR and molecular gas.« less

Investigating the Effectiveness of Computer Simulations for Chemistry Learning

ERIC Educational Resources Information Center

Plass, Jan L.; Milne, Catherine; Homer, Bruce D.; Schwartz, Ruth N.; Hayward, Elizabeth O.; Jordan, Trace; Verkuilen, Jay; Ng, Florrie; Wang, Yan; Barrientos, Juan

2012-01-01

Are well-designed computer simulations an effective tool to support student understanding of complex concepts in chemistry when integrated into high school science classrooms? We investigated scaling up the use of a sequence of simulations of kinetic molecular theory and associated topics of diffusion, gas laws, and phase change, which we designed…

Determination of Diffusion Parameters of CO2 Through Microporous PTFE Using a Potentiometric Method

NASA Astrophysics Data System (ADS)

Tarsiche, I.; Ciurchea, D.

Dk values at the diffusion of CO2 through microporous PTFE of 1 to 7 × 10- 7 cm2 s- 1 in the concentration range from 4 × 10- 4 to 0.22 g/l CO2 are determined using a simple, fast and reliable potentiometric method. The method is based on the least-squares fitting of the potential versus time response of a self made CO2 sensitive Severinghaus type sensor with PTFE as a gas-permeable membrane. The obtained results are in good agreement with other reported literature data, both experimental or calculated ones using molecular dynamics simulations. The proposed technique is very sensitive especially at low concentrations of gas and may be used for the study of other polymeric membranes too.

Structure formation in a colliding flow: The Herschel view of the Draco nebula

NASA Astrophysics Data System (ADS)

Miville-Deschênes, M.-A.; Salomé, Q.; Martin, P. G.; Joncas, G.; Blagrave, K.; Dassas, K.; Abergel, A.; Beelen, A.; Boulanger, F.; Lagache, G.; Lockman, F. J.; Marshall, D. J.

2017-03-01

Context. The Draco nebula is a high Galactic latitude interstellar cloud observed at velocities corresponding to the intermediate velocity cloud regime. This nebula shows unusually strong CO emission and remarkably high-contrast small-scale structures for such a diffuse high Galactic latitude cloud. The 21 cm emission of the Draco nebula reveals that it is likely to have been formed by the collision of a cloud entering the disk of the Milky Way. Such physical conditions are ideal to study the formation of cold and dense gas in colliding flows of diffuse and warm gas. Aims: The objective of this study is to better understand the process of structure formation in a colliding flow and to describe the effects of matter entering the disk on the interstellar medium. Methods: We conducted Herschel-SPIRE observations of the Draco nebula. The clumpfind algorithm was used to identify and characterize the small-scale structures of the cloud. Results: The high-resolution SPIRE map reveals the fragmented structure of the interface between the infalling cloud and the Galactic layer. This front is characterized by a Rayleigh-Taylor (RT) instability structure. From the determination of the typical length of the periodic structure (2.2 pc) we estimated the gas kinematic viscosity. This allowed us to estimate the dissipation scale of the warm neutral medium (0.1 pc), which was found to be compatible with that expected if ambipolar diffusion were the main mechanism of turbulent energy dissipation. The statistical properties of the small-scale structures identified with clumpfind are found to be typical of that seen in molecular clouds and hydrodynamical turbulence in general. The density of the gas has a log-normal distribution with an average value of 103 cm-3. The typical size of the structures is 0.1-0.2 pc, but this estimate is limited by the resolution of the observations. The mass of these structures ranges from 0.2 to 20 M⊙ and the distribution of the more massive structures follows a power-law dN/ dlog (M) M-1.4. We identify a mass-size relation with the same exponent as that found in molecular clouds (M L2.3). On the other hand, we found that only 15% of the mass of the cloud is in gravitationally bound structures. Conclusions: We conclude that the collision of diffuse gas from the Galactic halo with the diffuse interstellar medium of the outer layer of the disk is an efficient mechanism for producing dense structures. The increase of pressure induced by the collision is strong enough to trigger the formation of cold neutral medium out of the warm gas. It is likely that ambipolar diffusion is the mechanism dominating the turbulent energy dissipation. In that case the cold structures are a few times larger than the energy dissipation scale. The dense structures of Draco are the result of the interplay between magnetohydrodynamical turbulence and thermal instability as self-gravity is not dominating the dynamics. Interestingly they have properties typical of those found in more classical molecular clouds. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.The reduced Herschel data (FITS files) are 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/599/A109

The boundary condition for vertical velocity and its interdependence with surface gas exchange

NASA Astrophysics Data System (ADS)

Kowalski, Andrew S.

2017-07-01

The law of conservation of linear momentum is applied to surface gas exchanges, employing scale analysis to diagnose the vertical velocity (w) in the boundary layer. Net upward momentum in the surface layer is forced by evaporation (E) and defines non-zero vertical motion, with a magnitude defined by the ratio of E to the air density, as w = E/ρ. This is true even right down at the surface where the boundary condition is w|0 = E/ρ|0 (where w|0 and ρ|0 represent the vertical velocity and density of air at the surface). This Stefan flow velocity implies upward transport of a non-diffusive nature that is a general feature of the troposphere but is of particular importance at the surface, where it assists molecular diffusion with upward gas migration (of H2O, for example) but opposes that of downward-diffusing species like CO2 during daytime. The definition of flux-gradient relationships (eddy diffusivities) requires rectification to exclude non-diffusive transport, which does not depend on scalar gradients. At the microscopic scale, the role of non-diffusive transport in the process of evaporation from inside a narrow tube - with vapour transport into an overlying, horizontal airstream - was described long ago in classical mechanics and is routinely accounted for by chemical engineers, but has been neglected by scientists studying stomatal conductance. Correctly accounting for non-diffusive transport through stomata, which can appreciably reduce net CO2 transport and marginally boost that of water vapour, should improve characterisations of ecosystem and plant functioning.

Molecular modeling of polymers 16. Gaseous diffusion in polymers: a quantitative structure-property relationship (QSPR) analysis.

PubMed

Patel, H C; Tokarski, J S; Hopfinger, A J

1997-10-01

The purpose of this study was to identify the key physicochemical molecular properties of polymeric materials responsible for gaseous diffusion in the polymers. Quantitative structure-property relationships, QSPRs were constructed using a genetic algorithm on a training set of 16 polymers for which CO2, N2, O2 diffusion constants were measured. Nine physicochemical properties of each of the polymers were used in the trial basis set for QSPR model construction. The linear cross-correlation matrices were constructed and investigated for colinearity among the members of the training sets. Common water diffusion measures for a limited training set of six polymers was used to construct a "semi-QSPR" model. The bulk modulus of the polymer was overwhelmingly found to be the dominant physicochemical polymer property that governs CO2, N2 and O2 diffusion. Some secondary physicochemical properties controlling diffusion, including conformational entropy, were also identified as correlation descriptors. Very significant QSPR diffusion models were constructed for all three gases. Cohesive energy was identified as the main correlation physicochemical property with aqueous diffusion measures. The dominant role of polymer bulk modulus on gaseous diffusion makes it difficult to develop criteria for selective transport of gases through polymers. Moreover, high bulk moduli are predicted to be necessary for effective gas barrier materials. This property requirement may limit the processing and packaging features of the material. Aqueous diffusion in polymers may occur by a different mechanism than gaseous diffusion since bulk modulus does not correlate with aqueous diffusion, but rather cohesive energy of the polymer.

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

DUST AND GAS IN THE MAGELLANIC CLOUDS FROM THE HERITAGE HERSCHEL KEY PROJECT. II. GAS-TO-DUST RATIO VARIATIONS ACROSS INTERSTELLAR MEDIUM PHASES

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

Roman-Duval, Julia; Gordon, Karl D.; Meixner, Margaret

2014-12-20

The spatial variations of the gas-to-dust ratio (GDR) provide constraints on the chemical evolution and lifecycle of dust in galaxies. We examine the relation between dust and gas at 10-50 pc resolution in the Large and Small Magellanic Clouds (LMC and SMC) based on Herschel far-infrared (FIR), H I 21 cm, CO, and Hα observations. In the diffuse atomic interstellar medium (ISM), we derive the GDR as the slope of the dust-gas relation and find GDRs of 380{sub −130}{sup +250} ± 3 in the LMC, and 1200{sub −420}{sup +1600} ± 120 in the SMC, not including helium. The atomic-to-molecular transition is locatedmore » at dust surface densities of 0.05 M {sub ☉} pc{sup –2} in the LMC and 0.03 M {sub ☉} pc{sup –2} in the SMC, corresponding to A {sub V} ∼ 0.4 and 0.2, respectively. We investigate the range of CO-to-H{sub 2} conversion factor to best account for all the molecular gas in the beam of the observations, and find upper limits on X {sub CO} to be 6 × 10{sup 20} cm{sup –2} K{sup –1} km{sup –1} s in the LMC (Z = 0.5 Z {sub ☉}) at 15 pc resolution, and 4 × 10{sup 21} cm{sup –2} K{sup –1} km{sup –1} s in the SMC (Z = 0.2 Z {sub ☉}) at 45 pc resolution. In the LMC, the slope of the dust-gas relation in the dense ISM is lower than in the diffuse ISM by a factor ∼2, even after accounting for the effects of CO-dark H{sub 2} in the translucent envelopes of molecular clouds. Coagulation of dust grains and the subsequent dust emissivity increase in molecular clouds, and/or accretion of gas-phase metals onto dust grains, and the subsequent dust abundance (dust-to-gas ratio) increase in molecular clouds could explain the observations. In the SMC, variations in the dust-gas slope caused by coagulation or accretion are degenerate with the effects of CO-dark H{sub 2}. Within the expected 5-20 times Galactic X {sub CO} range, the dust-gas slope can be either constant or decrease by a factor of several across ISM phases. Further modeling and observations are required to break the degeneracy between dust grain coagulation, accretion, and CO-dark H{sub 2}. Our analysis demonstrates that obtaining robust ISM masses remains a non-trivial endeavor even in the local Universe using state-of-the-art maps of thermal dust emission.« less

Ultraviolet Survey of CO and H2 in Diffuse Molecular Clouds: The Reflection of Two Photochemistry Regimes in Abundance Relationships

NASA Astrophysics Data System (ADS)

Sheffer, Y.; Rogers, M.; Federman, S. R.; Abel, N. P.; Gredel, R.; Lambert, D. L.; Shaw, G.

2008-11-01

We carried out a comprehensive far-UV survey of 12CO and H2 column densities along diffuse molecular Galactic sight lines. This sample includes new measurements of CO from HST spectra along 62 sight lines and new measurements of H2 from FUSE data along 58 sight lines. In addition, high-resolution optical data were obtained at the McDonald and European Southern Observatories, yielding new abundances for CH, CH+, and CN along 42 sight lines to aid in interpreting the CO results. These new sight lines were selected according to detectable amounts of CO in their spectra and provide information on both lower density (<=100 cm-3) and higher density diffuse clouds. A plot of log N(CO) versus log N(H2) shows that two power-law relationships are needed for a good fit of the entire sample, with a break located at log N(CO , cm -2) = 14.1 and log N(H2) = 20.4, corresponding to a change in production route for CO in higher density gas. Similar logarithmic plots among all five diatomic molecules reveal additional examples of dual slopes in the cases of CO versus CH (break at log N = 14.1, 13.0), CH+ versus H2 (13.1, 20.3), and CH+ versus CO (13.2, 14.1). We employ both analytical and numerical chemical schemes in order to derive details of the molecular environments. In the denser gas, where C2 and CN molecules also reside, reactions involving C+ and OH are the dominant factor leading to CO formation via equilibrium chemistry. In the low-density gas, where equilibrium chemistry studies have failed to reproduce the abundance of CH+, our numerical analysis shows that nonequilibrium chemistry must be employed for correctly predicting the abundances of both CH+ and CO.

Lungs in Heart Failure

PubMed Central

Apostolo, Anna; Giusti, Giuliano; Gargiulo, Paola; Bussotti, Maurizio; Agostoni, Piergiuseppe

2012-01-01

Lung function abnormalities both at rest and during exercise are frequently observed in patients with chronic heart failure, also in the absence of respiratory disease. Alterations of respiratory mechanics and of gas exchange capacity are strictly related to heart failure. Severe heart failure patients often show a restrictive respiratory pattern, secondary to heart enlargement and increased lung fluids, and impairment of alveolar-capillary gas diffusion, mainly due to an increased resistance to molecular diffusion across the alveolar capillary membrane. Reduced gas diffusion contributes to exercise intolerance and to a worse prognosis. Cardiopulmonary exercise test is considered the “gold standard” when studying the cardiovascular, pulmonary, and metabolic adaptations to exercise in cardiac patients. During exercise, hyperventilation and consequent reduction of ventilation efficiency are often observed in heart failure patients, resulting in an increased slope of ventilation/carbon dioxide (VE/VCO2) relationship. Ventilatory efficiency is as strong prognostic and an important stratification marker. This paper describes the pulmonary abnormalities at rest and during exercise in the patients with heart failure, highlighting the principal diagnostic tools for evaluation of lungs function, the possible pharmacological interventions, and the parameters that could be useful in prognostic assessment of heart failure patients. PMID:23365739

Novel electrospun gas diffusion layers for polymer electrolyte membrane fuel cells: Part I. Fabrication, morphological characterization, and in situ performance

NASA Astrophysics Data System (ADS)

Chevalier, S.; Lavielle, N.; Hatton, B. D.; Bazylak, A.

2017-06-01

In this first of a series of two papers, we report an in-depth analysis of the impact of the gas diffusion layer (GDL) structure on the polymer electrolyte membrane (PEM) fuel cell performance through the use of custom GDLs fabricated in-house. Hydrophobic electrospun nanofibrous gas diffusion layers (eGDLs) are fabricated with controlled fibre diameter and alignment. The eGDLs are rendered hydrophobic through direct surface functionalization, and this molecular grafting is achieved in the absence of structural alteration. The fibre diameter, chemical composition, and electrical conductivity of the eGDL are characterized, and the impact of eGDL structure on fuel cell performance is analysed. We observe that the eGDL facilitates higher fuel cell power densities compared to a commercial GDL (Toray TGP-H-60) at highly humidified operating conditions. The ohmic resistance of the fuel cell is found to significantly increase with increasing inter-fiber distance. It is also observed that the addition of a hydrophobic treatment enhances membrane hydration, and fibres perpendicularly aligned to the channel direction may enhance the contact area between the catalyst layer and the GDL.

Circumstellar gas associated with HL Tauri - Evidence for a remnant infalling envelope

NASA Technical Reports Server (NTRS)

Grasdalen, Gary L.; Sloan, Gregory; Stout, Natalie; Strom, Stephen E.; Welty, Alan D.

1989-01-01

Molecular carbon absorption lines in the spectrum of HL Tau has been discovered near 8775 A. These C2 lines have a heliocentric radial velocity of 43 + or - 3 km/s, redshifted by 23 + or - 3 km/s relative to the star and the associated molecular cloud. This velocity difference suggests that the molecular carbon absorption arises in an infalling envelope. Since KI and diffuse interstellar bands are much weaker than expected, the chemical composition and/or excitation conditions in the HL Tau envelope appear to differ substantially from those in the interstellar medium.

Simplified conditions holding at the gas-liquid interface during evaporation

NASA Astrophysics Data System (ADS)

Morris, S. J. S.

2017-11-01

We show that on the gas side of the interface between a pure liquid and a binary mixture of its vapour with an insoluble gas, the normal derivative of vapour partial pressure pv satisfies ∂pv/∂n +αc/2 πpD (P -pv) (p -pv) = 0 . Constants α, c, D denote the dimensionless accommodation coefficient, a molecular speed and the diffusivity. Provided the continuum approximation holds within the gas, and α = O(1) , this boundary condition implies that evaporation can take one of two forms. (a) If the coexistence pressure P evaluated at the interface is less than the constant total gas pressure p, liquid at the interface is in local thermodynamic equilibrium with its vapour, and the evaporation rate is determined by diffusion through the gas. (b) Conversely, if P > p , gas at the interface consists of pure vapour, and the evaporation rate is determined by processes within the liquid. In the Wayner theory of the heated evaporating meniscus, such as that in a heat pipe, case (b) is assumed. As an application of our result, we show that some of the published experiments intended to test the Wayner theory instead operate under conditions in which case (a) holds. As a result, they do not perform the test intended.

Transient Mass and Thermal Transport during Methane Adsorption into the Metal-Organic Framework HKUST-1.

PubMed

Babaei, Hasan; McGaughey, Alan J H; Wilmer, Christopher E

2018-01-24

Methane adsorption into the metal-organic framework (MOF) HKUST-1 and the resulting heat generation and dissipation are investigated using molecular dynamics simulations. Transient simulations reveal that thermal transport in the MOF occurs two orders of magnitude faster than gas diffusion. A large thermal resistance at the MOF-gas interface (equivalent to 127 nm of bulk HKUST-1), however, prevents fast release of the generated heat. The mass transport resistance at the MOF-gas interface is equivalent to 1 nm of bulk HKUST-1 and does not present a bottleneck in the adsorption process. These results provide important insights into the application of MOFs for gas storage applications.

ALMA Observations of Molecular Clouds in Three Group-centered Elliptical Galaxies: NGC 5846, NGC 4636, and NGC 5044

NASA Astrophysics Data System (ADS)

Temi, Pasquale; Amblard, Alexandre; Gitti, Myriam; Brighenti, Fabrizio; Gaspari, Massimo; Mathews, William G.; David, Laurence

2018-05-01

We present new ALMA CO(2–1) observations of two well-studied group-centered elliptical galaxies: NGC 4636 and NGC 5846. In addition, we include a revised analysis of Cycle 0 ALMA observations of the central galaxy in the NGC 5044 group. We find evidence that molecular gas is a common presence in bright group-centered galaxies (BGG). CO line widths are broader than Galactic molecular clouds, and using the reference Milky Way X CO, the total molecular mass ranges from 2.6 × 105 M ⊙ in NGC 4636 to 6.1 × 107 M ⊙ in NGC 5044. Complementary observations using the ALMA Compact Array do not exhibit any detection of a CO diffuse component at the sensitivity level achieved by current exposures. The origin of the detected molecular features is still uncertain, but these ALMA observations suggest that they are the end product of the hot gas cooling process and not the result of merger events. Some of the molecular clouds are associated with dust features as revealed by HST dust extinction maps, suggesting that these clouds formed from dust-enhanced cooling. The global nonlinear condensation may be triggered via the chaotic turbulent field or buoyant uplift. The large virial parameter of the molecular structures and correlation with the warm ({10}3{--}{10}5 {{K}})/hot (≥106) phase velocity dispersion provide evidence that they are unbound giant molecular associations drifting in the turbulent field, consistent with numerical predictions of the chaotic cold accretion process. Alternatively, the observed large CO line widths may be generated by molecular gas flowing out from cloud surfaces due to heating by the local hot gas atmosphere.

Unveiling the chemistry of interstellar CH. Spectroscopy of the 2 THz N = 2 ← 1 ground state line

NASA Astrophysics Data System (ADS)

Wiesemeyer, H.; Güsten, R.; Menten, K. M.; Durán, C. A.; Csengeri, T.; Jacob, A. M.; Simon, R.; Stutzki, J.; Wyrowski, F.

2018-04-01

Context. The methylidyne radical CH is commonly used as a proxy for molecular hydrogen in the cold, neutral phase of the interstellar medium. The optical spectroscopy of CH is limited by interstellar extinction, whereas far-infrared observations provide an integral view through the Galaxy. While the HF ground state absorption, another H2 proxy in diffuse gas, frequently suffers from saturation, CH remains transparent both in spiral-arm crossings and high-mass star forming regions, turning this light hydride into a universal surrogate for H2. However, in slow shocks and in regions dissipating turbulence its abundance is expected to be enhanced by an endothermic production path, and the idea of a "canonical" CH abundance needs to be addressed. Aim. The N = 2 ← 1 ground state transition of CH at λ149 μm has become accessible to high-resolution spectroscopy thanks to the German Receiver for Astronomy at Terahertz Frequencies (GREAT) aboard the Stratospheric Observatory for Infrared Astronomy (SOFIA). Its unsaturated absorption and the absence of emission from the star forming regions makes it an ideal candidate for the determination of column densities with a minimum of assumptions. Here we present an analysis of four sightlines towards distant Galactic star forming regions, whose hot cores emit a strong far-infrared dust continuum serving as background signal. Moreover, if combined with the sub-millimeter line of CH at λ560 μm , environments forming massive stars can be analyzed. For this we present a case study on the "proto-Trapezium" cluster W3 IRS5. Methods: While we confirm the global correlation between the column densities of HF and those of CH, both in arm and interarm regions, clear signposts of an over-abundance of CH are observed towards lower densities. However, a significant correlation between the column densities of CH and HF remains. A characterization of the hot cores in the W3 IRS5 proto-cluster and its envelope demonstrates that the sub-millimeter/far-infrared lines of CH reliably trace not only diffuse but also dense, molecular gas. Results: In diffuse gas, at lower densities a quiescent ion-neutral chemistry alone cannot account for the observed abundance of CH. Unlike the production of HF, for CH+ and CH, vortices forming in turbulent, diffuse gas may be the setting for an enhanced production path. However, CH remains a valuable tracer for molecular gas in environments reaching from diffuse clouds to sites of high-mass star formation. The reduced spectra (Fig. 2) are only and Table 2 is also 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/612/A37

Self-diffusion of polycrystalline ice Ih under confining pressure: Hydrogen isotope analysis using 2-D Raman imaging

NASA Astrophysics Data System (ADS)

Noguchi, Naoki; Kubo, Tomoaki; Durham, William B.; Kagi, Hiroyuki; Shimizu, Ichiko

2016-08-01

We have developed a high-resolution technique based on micro Raman spectroscopy to measure hydrogen isotope diffusion profiles in ice Ih. The calibration curve for quantitative analysis of deuterium in ice Ih was constructed using micro Raman spectroscopy. Diffusion experiments using diffusion couples composed of dense polycrystalline H2O and D2O ice were carried out under a gas confining pressure of 100 MPa (to suppress micro-fracturing and pore formation) at temperatures from 235 K to 245 K and diffusion times from 0.2 to 94 hours. Two-dimensional deuterium profiles across the diffusion couples were determined by Raman imaging. The location of small spots of frost from room air could be detected from the shapes of the Raman bands of OH and OD stretching modes, which change because of the effect of the molar ratio of deuterium on the molecular coupling interaction. We emphasize the validity for screening the impurities utilizing the coupling interaction. Some recrystallization and grain boundary migration occurred in recovered diffusion couples, but analysis of two-dimensional diffusion profiles of regions not affected by grain boundary migration allowed us to measure a volume diffusivity for ice at 100 MPa of (2.8 ± 0.4) ×10-3exp[ -57.0 ± 15.4kJ /mol RT ] m2 /s (R is the gas constant, T is temperature). Based on ambient pressure diffusivity measurements by others, this value indicates a high (negative) activation volume for volume diffusivity of -29.5 cm3/mol or more. We can also constrain the value of grain boundary diffusivity in ice at 100 MPa to be <104 that of volume diffusivity.

Morphology of Gas in the Galactic Center from Spectroscopy of H_3^+

NASA Astrophysics Data System (ADS)

Oka, Takeshi; Geballe, Thomas R.; Indriolo, Nick; Goto, Miwa

2012-06-01

Over the last several years our observations of the infrared spectrum of H_3^+ toward the Galactic center (GC) have established a high ionization rate (ζ > 2 × 10-15 s-1) and the existence of a vast amount of warm (T ˜250 K) and diffuse (n < 100 cm-3) gas with a high volume filling factor (f > 0.3) in the Central Molecular Zone (CMZ) of the GC, a region of radius ˜150 pc. These findings are gradually being assimilated into the astrophysics of the GC. Determining the morphology of this gas is difficult because the sightlines for study are limited by the uncontrollable locations of background stars suitable for spectroscopy of H_3^+. There are wide longitudinal gaps in the locations of those stars and the precise radial locations of the stars within the CMZ are uncertain. Nevertheless, the velocity profiles of the observed H_3^+ spectra indicate the presence of the Expanding Molecular Ring (EMR), a structure containing mostly diffuse gas expanding from the center with velocities of up to 180 km s-1 and bordering the CMZ. On the other hand, the 120 pc Molecular Ring, an inner t ring of cold dust and dense gas with radius ˜100 pc is not clearly seen in H_3^+. This is possibly because the sightlines that we have observed to date lie close to the Galactic plane and miss the ring, which goes above and below the Galactic plane. Oka, T., Geballe, T.R., Goto, M., Usuda, T., McCall, B.J. 2005, ApJ, 632, 882 Goto, Usuda, Nagata, Geballe, McCall, Indriolo, Suto, Henning, Morong, and Oka, 2008, ApJ, 688, 306. Geballe, T.R. and Oka, T. 2010, ApJ, 709, L70 Sofue, Y. 1995, PASJ, 47, 527 Molinari, S. et al. 2011, ApJ, 735, L33.

Stochastic algorithm for simulating gas transport coefficients

NASA Astrophysics Data System (ADS)

Rudyak, V. Ya.; Lezhnev, E. V.

2018-02-01

The aim of this paper is to create a molecular algorithm for modeling the transport processes in gases that will be more efficient than molecular dynamics method. To this end, the dynamics of molecules are modeled stochastically. In a rarefied gas, it is sufficient to consider the evolution of molecules only in the velocity space, whereas for a dense gas it is necessary to model the dynamics of molecules also in the physical space. Adequate integral characteristics of the studied system are obtained by averaging over a sufficiently large number of independent phase trajectories. The efficiency of the proposed algorithm was demonstrated by modeling the coefficients of self-diffusion and the viscosity of several gases. It was shown that the accuracy comparable to the experimental one can be obtained on a relatively small number of molecules. The modeling accuracy increases with the growth of used number of molecules and phase trajectories.

Practical considerations for measuring hydrogen concentrations in groundwater

USGS Publications Warehouse

Chapelle, F.H.; Vroblesky, D.A.; Woodward, J.C.; Lovley, D.R.

1997-01-01

Several practical considerations for measuring concentrations of dissolved molecular hydrogen (H2) in groundwater including 1 sampling methods 2 pumping methods and (3) effects of well casing materials were evaluated. Three different sampling methodologies (a downhole sampler, a gas- stripping method, and a diffusion sampler) were compared. The downhole sampler and gas-stripping methods gave similar results when applied to the same wells, the other hand, appeared to The diffusion sampler, on overestimate H2 concentrations relative to the downhole sampler. Of these methods, the gas-stripping method is better suited to field conditions because it is faster (~ 30 min for a single analysis as opposed to 2 h for the downhole sampler or 8 h for the diffusion sampler), the analysis is easier (less sample manipulation is required), and the data computations are more straightforward (H2 concentrations need not be corrected for water sample volume). Measurement of H2 using the gas-stripping method can be affected by different pumping equipment. Peristaltic, piston, and bladder pumps all gave similar results when applied to water produced from the same well. It was observed, however, that peristaltic-pumped water (which draws water under a negative pressure) enhanced the gas-stripping process and equilibrated slightly faster than either piston or bladder pumps (which push water under a positive pressure). A direct current(dc) electrically driven submersible pump was observed to produce H2 and was not suitable for measuring H2 in groundwater. Measurements from two field sites indicate that iron or steel well casings, produce H2, which masks H2 concentrations in groundwater. PVC-cased wells or wells cased with other materials that do not produce H2 are necessary for measuring H2 concentrations in groundwater.Several practical considerations for measuring concentrations of dissolved molecular hydrogen in groundwater including sampling methods, pumping methods, and effects of well casing materials were evaluated. The downhole sampler and gas-stripping methods gave similar results when applied to the same wells. The diffusional sampler appears to overestimate H2 concentrations relative to the downhole sampler. Gas-stripping method is better for a single analysis and the data computations are more straightforward. Measurement of H2 using the gas-stripping method can be affected by different pumping equipment.

Generic Transport Mechanisms for Molecular Traffic in Cellular Protrusions

NASA Astrophysics Data System (ADS)

Graf, Isabella R.; Frey, Erwin

2017-03-01

Transport of molecular motors along protein filaments in a half-closed geometry is a common feature of biologically relevant processes in cellular protrusions. Using a lattice-gas model we study how the interplay between active and diffusive transport and mass conservation leads to localized domain walls and tip localization of the motors. We identify a mechanism for task sharing between the active motors (maintaining a gradient) and the diffusive motion (transport to the tip), which ensures that energy consumption is low and motor exchange mostly happens at the tip. These features are attributed to strong nearest-neighbor correlations that lead to a strong reduction of active currents, which we calculate analytically using an exact moment identity, and might prove useful for the understanding of correlations and active transport also in more elaborate systems.

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

Imaging the cold molecular gas in SDSS J1148 + 5251 at z = 6.4

NASA Astrophysics Data System (ADS)

Stefan, Irina I.; Carilli, Chris L.; Wagg, Jeff; Walter, Fabian; Riechers, Dominik A.; Bertoldi, Frank; Green, David A.; Fan, Xiaohui; Menten, Karl; Wang, Ran

2015-08-01

We present Karl G. Jansky Very Large Array (VLA) observations of the CO (J = 2 → 1) line emission towards the z = 6.419 quasar SDSS J114816.64 + 525150.3 (J1148 + 5251). The molecular gas is found to be marginally resolved with a major axis of 0.9 arcsec (consistent with previous size measurements of the CO (J = 7 → 6) emission). We observe tentative evidence for extended line emission towards the south-west on a scale of ˜1.4 arcsec, but this is only detected at 3.3σ significance and should be confirmed. The position of the molecular emission region is in excellent agreement with previous detections of low-frequency radio continuum emission as well as [C II] line and thermal dust continuum emission. These CO (J = 2 → 1) observations provide an anchor for the low-excitation part of the molecular line spectral energy distribution. We find no evidence for extended low-excitation component, neither in the spectral line energy distribution nor the image. We fit a single kinetic gas temperature model of 50 K. We revisit the gas and dynamical masses in light of this new detection of a low-order transition of CO, and confirm previous findings that there is no extended reservoir of cold molecular gas in J1148 + 5251, and that the source departs substantially from the low-z relationship between black hole mass and bulge mass. Hence, the characteristics of J1148 + 5251 at z = 6.419 are very similar to z ˜ 2 quasars, in the lack of a diffuse cold gas reservoir and kpc-size compactness of the star-forming region.

Volatilization of ketones from water

USGS Publications Warehouse

Rathbun, R.E.; Tai, D.Y.

1982-01-01

The overall mass-transfer coefficients for the volatilization from water of acetone, 2-butanone, 2-pentanone, 3-pentanone, 4-methyl-2-pentanone, 2-heptanone, and 2-octanone were measured simultaneously with the oxygen-absorption coefficient in a laboratory stirred water bath. The liquid-film and gas-film coefficients of the two-film model were determined for the ketones from the overall coefficients, and both film resistances were important for volatilization of the ketones.The liquid-film coefficients for the ketones varied with the 0.719 power of the molecular-diffusion coefficient, in agreement with the literature. The liquid-film coefficients showed a variable dependence on molecular weight, with the dependence ranging from the −0.263 power for acetone to the −0.378 power for 2-octanone. This is in contrast with the literature where a constant −0.500 power dependence on the molecular weight is assumed.The gas-film coefficients for the ketones showed no dependence on molecular weight, in contrast with the literature where a −0.500 power is assumed.

Molecular dynamics simulations of propane in slit shaped silica nano-pores: direct comparison with quasielastic neutron scattering experiments.

PubMed

Gautam, Siddharth; Le, Thu; Striolo, Alberto; Cole, David

2017-12-13

Molecular motion under confinement has important implications for a variety of applications including gas recovery and catalysis. Propane confined in mesoporous silica aerogel as studied using quasielastic neutron scattering (QENS) showed anomalous pressure dependence in its diffusion coefficient (J. Phys. Chem. C, 2015, 119, 18188). Molecular dynamics (MD) simulations are often employed to complement the information obtained from QENS experiments. Here, we report an MD simulation study to probe the anomalous pressure dependence of propane diffusion in silica aerogel. Comparison is attempted based on the self-diffusion coefficients and on the time scales of the decay of the simulated intermediate scattering functions. While the self-diffusion coefficients obtained from the simulated mean squared displacement profiles do not exhibit the anomalous pressure dependence observed in the experiments, the time scales of the decay of the intermediate scattering functions calculated from the simulation data match the corresponding quantities obtained in the QENS experiment and thus confirm the anomalous pressure dependence of the diffusion coefficient. The origin of the anomaly in pressure dependence lies in the presence of an adsorbed layer of propane molecules that seems to dominate the confined propane dynamics at low pressure, thereby lowering the diffusion coefficient. Further, time scales for rotational motion obtained from the simulations explain the absence of rotational contribution to the QENS spectra in the experiments. In particular, the rotational motion of the simulated propane molecules is found to exhibit large angular jumps at lower pressure. The present MD simulation work thus reveals important new insights into the origin of anomalous pressure dependence of propane diffusivity in silica mesopores and supplements the information obtained experimentally by QENS data.

Effects of gas reservoir configuration and pore radius on shale gas nanoflow: A molecular dynamics study.

PubMed

Tian, Huiquan; Guo, Guang-Jun; Geng, Ming; Zhang, Zhengcai; Zhang, Mingmin; Gao, Kai

2018-05-28

We calculated methane transport through cylindrical graphite nanopores in cyclical steady-state flows using non-equilibrium molecular dynamics simulations. First, two typical gas reservoir configurations were evaluated: open (OS) and closed (CS) systems in which pores connect to the gas reservoir without/with a graphite wall parallel to the gas flow. We found that the OS configuration, which is commonly used to study nanoflows, exhibited obvious size effects. Smaller gas reservoir cross-sectional areas were associated with faster gas flows. Because Knudsen diffusion and slip flow in pores are interrupted in a gas reservoir that does not have walls as constraints, OSs cannot be relied upon in cyclical nanoflow simulations. Although CSs eliminated size effects, they introduced surface roughness effects that stem from the junction surface between the gas reservoir and the pore. To obtain a convergent nanoflow, the length of a side of the gas reservoir cross-section should be at least 2 nm larger than the pore diameter. Second, we obtained methane flux data for various pore radii (0.5-2.5 nm) in CSs and found that they could be described accurately using the Javadpour formula. This is the first direct molecular simulation evidence to validate this formula. Finally, the radial density and flow-velocity distributions of methane in CS pores were analyzed in detail. We tested pores with a radius between 0.5 nm and 2.5 nm and determined that the maximum ratio (∼34%) of slip flow to overall flow occurred in the pore with a radius of 1.25 nm. This study will aid in the design of gas reservoir configurations for nanoflow simulations and is helpful in understanding shale gas nanoflows.

Effects of gas reservoir configuration and pore radius on shale gas nanoflow: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Tian, Huiquan; Guo, Guang-Jun; Geng, Ming; Zhang, Zhengcai; Zhang, Mingmin; Gao, Kai

2018-05-01

We calculated methane transport through cylindrical graphite nanopores in cyclical steady-state flows using non-equilibrium molecular dynamics simulations. First, two typical gas reservoir configurations were evaluated: open (OS) and closed (CS) systems in which pores connect to the gas reservoir without/with a graphite wall parallel to the gas flow. We found that the OS configuration, which is commonly used to study nanoflows, exhibited obvious size effects. Smaller gas reservoir cross-sectional areas were associated with faster gas flows. Because Knudsen diffusion and slip flow in pores are interrupted in a gas reservoir that does not have walls as constraints, OSs cannot be relied upon in cyclical nanoflow simulations. Although CSs eliminated size effects, they introduced surface roughness effects that stem from the junction surface between the gas reservoir and the pore. To obtain a convergent nanoflow, the length of a side of the gas reservoir cross-section should be at least 2 nm larger than the pore diameter. Second, we obtained methane flux data for various pore radii (0.5-2.5 nm) in CSs and found that they could be described accurately using the Javadpour formula. This is the first direct molecular simulation evidence to validate this formula. Finally, the radial density and flow-velocity distributions of methane in CS pores were analyzed in detail. We tested pores with a radius between 0.5 nm and 2.5 nm and determined that the maximum ratio (˜34%) of slip flow to overall flow occurred in the pore with a radius of 1.25 nm. This study will aid in the design of gas reservoir configurations for nanoflow simulations and is helpful in understanding shale gas nanoflows.

The interstellar medium and star formation of galactic disks. I. Interstellar medium and giant molecular cloud properties with diffuse far-ultraviolet and cosmic-ray backgrounds

NASA Astrophysics Data System (ADS)

Li, Qi; Tan, Jonathan C.; Christie, Duncan; Bisbas, Thomas G.; Wu, Benjamin

2018-05-01

We present a series of adaptive mesh refinement hydrodynamic simulations of flat rotation curve galactic gas disks, with a detailed treatment of the interstellar medium (ISM) physics of the atomic to molecular phase transition under the influence of diffuse far-ultraviolet (FUV) radiation fields and cosmic-ray backgrounds. We explore the effects of different FUV intensities, including a model with a radial gradient designed to mimic the Milky Way. The effects of cosmic rays, including radial gradients in their heating and ionization rates, are also explored. The final simulations in this series achieve 4 pc resolution across the ˜20 kpc global disk diameter, with heating and cooling followed down to temperatures of ˜10 K. The disks are evolved for 300 Myr, which is enough time for the ISM to achieve a quasi-statistical equilibrium. In particular, the mass fraction of molecular gas is stabilized by ˜200 Myr. Additional global ISM properties are analyzed. Giant molecular clouds (GMCs) are also identified and the statistical properties of their populations are examined. GMCs are tracked as the disks evolve. GMC collisions, which may be a means of triggering star cluster formation, are counted and their rates are compared with analytic models. Relatively frequent GMC collision rates are seen in these simulations, and their implications for understanding GMC properties, including the driving of internal turbulence, are discussed.

A Chemical Alphabet for Macromolecular Communications.

PubMed

Giannoukos, Stamatios; McGuiness, Daniel Tunç; Marshall, Alan; Smith, Jeremy; Taylor, Stephen

2018-06-08

Molecular communications in macroscale environments is an emerging field of study driven by the intriguing prospect of sending coded information over olfactory networks. For the first time, this article reports two signal modulation techniques (on-off keying-OOK, and concentration shift keying-CSK) which have been used to encode and transmit digital information using odors over distances of 1-4 m. Molecular transmission of digital data was experimentally investigated for the letter "r" with a binary value of 01110010 (ASCII) for a gas stream network channel (up to 4 m) using mass spectrometry (MS) as the main detection-decoding system. The generation and modulation of the chemical signals was achieved using an automated odor emitter (OE) which is based on the controlled evaporation of a chemical analyte and its diffusion into a carrier gas stream. The chemical signals produced propagate within a confined channel to reach the demodulator-MS. Experiments were undertaken for a range of volatile organic compounds (VOCs) with different diffusion coefficient values in air at ambient conditions. Representative compounds investigated include acetone, cyclopentane, and n-hexane. For the first time, the binary code ASCII (American Standard Code for Information Interchange) is combined with chemical signaling to generate a molecular representation of the English alphabet. Transmission experiments of fixed-width molecular signals corresponding to letters of the alphabet over varying distances are shown. A binary message corresponding to the word "ion" was synthesized using chemical signals and transmitted within a physical channel over a distance of 2 m.

Abundant molecular gas and inefficient star formation in intracluster regions: ram pressure stripped tail of the Norma galaxy ESO137-001

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

Jáchym, Pavel; Combes, Françoise; Cortese, Luca

For the first time, we reveal large amounts of cold molecular gas in a ram-pressure-stripped tail, out to a large 'intracluster' distance from the galaxy. With the Actama Pathfinder EXperiment (APEX) telescope, we have detected {sup 12}CO(2-1) emission corresponding to more than 10{sup 9} M {sub ☉} of H{sub 2} in three Hα bright regions along the tail of the Norma cluster galaxy ESO 137-001, out to a projected distance of 40 kpc from the disk. ESO 137-001 has an 80 kpc long and bright X-ray tail associated with a shorter (40 kpc) and broader tail of numerous star formingmore » H II regions. The amount of ∼1.5 × 10{sup 8} M {sub ☉} of H{sub 2} found in the most distant region is similar to molecular masses of tidal dwarf galaxies, though the standard Galactic CO-to-H{sub 2} factor could overestimate the H{sub 2} content. Along the tail, we find the amount of molecular gas to drop, while masses of the X-ray-emitting and diffuse ionized components stay roughly constant. Moreover, the amounts of hot and cold gas are large and similar, and together nearly account for the missing gas from the disk. We find a very low SFE (τ{sub dep} > 10{sup 10} yr) in the stripped gas in ESO 137-001 and suggest that this is due to a low average gas density in the tail, or turbulent heating of the interstellar medium that is induced by a ram pressure shock. The unprecedented bulk of observed H{sub 2} in the ESO 137-001 tail suggests that some stripped gas may survive ram pressure stripping in the molecular phase.« less

A combined kick-out and dissociative diffusion mechanism of grown-in Be in InGaAs and InGaAsP. A new finite difference-Bairstow method for solution of the diffusion equations

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

Koumetz, Serge D., E-mail: Serge.Koumetz@univ-rouen.fr; Martin, Patrick; Murray, Hugues

Experimental results on the diffusion of grown-in beryllium (Be) in indium gallium arsenide (In{sub 0.53}Ga{sub 0.47}As) and indium gallium arsenide phosphide (In{sub 0.73}Ga{sub 0.27}As{sub 0.58}P{sub 0.42}) gas source molecular beam epitaxy alloys lattice-matched to indium phosphide (InP) can be successfully explained in terms of a combined kick-out and dissociative diffusion mechanism, involving neutral Be interstitials (Be{sub i}{sup 0}), singly positively charged gallium (Ga), indium (In) self-interstitials (I{sub III}{sup +}) and singly positively charged Ga, In vacancies (V{sub III}{sup +}). A new numerical method of solution to the system of diffusion equations, based on the finite difference approximations and Bairstow's method,more » is proposed.« less

Exploration of bulk and interface behavior of gas molecules and 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid using equilibrium and nonequilibrium molecular dynamics simulation and quantum chemical calculation.

PubMed

Yang, Quan; Achenie, Luke E K

2018-04-18

Ionic liquids (ILs) show brilliant performance in separating gas impurities, but few researchers have performed an in-depth exploration of the bulk and interface behavior of penetrants and ILs thoroughly. In this research, we have performed a study on both molecular dynamics (MD) simulation and quantum chemical (QC) calculation to explore the transport of acetylene and ethylene in the bulk and interface regions of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]-[BF4]). The diffusivity, solubility and permeability of gas molecules in the bulk were researched with MD simulation first. The subdiffusion behavior of gas molecules is induced by coupling between the motion of gas molecules and the ions, and the relaxation processes of the ions after the disturbance caused by gas molecules. Then, QC calculation was performed to explore the optical geometry of ions, ion pairs and complexes of ions and penetrants, and interaction potential for pairs and complexes. Finally, nonequilibrium MD simulation was performed to explore the interface structure and properties of the IL-gas system and gas molecule behavior in the interface region. The research results may be used in the design of IL separation media.

An Update on the Non-Mass-Dependent Isotope Fractionation under Thermal Gradient

NASA Technical Reports Server (NTRS)

Sun, Tao; Niles, Paul; Bao, Huiming; Socki, Richard; Liu, Yun

2013-01-01

Mass flow and compositional gradient (elemental and isotope separation) occurs when flu-id(s) or gas(es) in an enclosure is subjected to a thermal gradient, and the phenomenon is named thermal diffusion. Gas phase thermal diffusion has been theoretically and experimentally studied for more than a century, although there has not been a satisfactory theory to date. Nevertheless, for isotopic system, the Chapman-Enskog theory predicts that the mass difference is the only term in the thermal diffusion separation factors that differs one isotope pair to another,with the assumptions that the molecules are spherical and systematic (monoatomic-like structure) and the particle collision is elastic. Our previous report indicates factors may be playing a role because the Non-Mass Dependent (NMD) effect is found for both symmetric and asymmetric, linear and spherical polyatomic molecules over a wide range of temperature (-196C to +237C). The observed NMD phenomenon in the simple thermal-diffusion experiments demands quantitative validation and theoretical explanation. Besides the pressure and temperature dependency illustrated in our previous reports, efforts are made in this study to address issues such as the role of convection or molecular structure and whether it is a transient, non-equilibrium effect only.

Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains

NASA Astrophysics Data System (ADS)

Fredon, A.; Lamberts, T.; Cuppen, H. M.

2017-11-01

Interstellar dust grains are known to facilitate chemical reactions by acting as a meeting place and adsorbing energy. This process strongly depends on the ability of the reactive species to effectively diffuse over the surface. The cold temperatures around 10 K strongly hamper this for species other than H and H2. However, complex organic molecules have been observed in the gas phase at these cold conditions, indicating that their formation, as well as their return to the gas phase, should be effective. Here, we show how the energy released following surface reactions can be employed to solve both problems by inducing desorption or diffusion. To this purpose, we have performed thousands of Molecular Dynamics simulations to quantify the outcome of an energy dissipation process. Admolecules on top of a crystalline water surface have been given translational energy between 0.5 and 5 eV. Three different surface species are considered (CO2, H2O, and CH4), spanning a range in binding energies, number of internal degrees of freedom, and molecular weights. The admolecules are found to be able to travel up to several hundreds of angstroms before coming to a stand still, allowing for follow-up reactions en route. The probability of travel beyond any particular radius, as determined by our simulations, shows the same r dependence for all three admolecule species. Furthermore, we have been able to quantify the desorption probability, which depends on the binding energy of the species and the translational excitation. We provide expressions that can be incorporated in astrochemical models to predict grain surface formation and return into the gas phase of these products.

The unusual ISM in Blue and Dusty Gas Rich Galaxies (BADGRS).

NASA Astrophysics Data System (ADS)

Dunne, L.; Zhang, Z.; De Vis, P.; Clark, C. J. R.; Oteo, I.; Maddox, S. J.; Cigan, P.; de Zotti, G.; Gomez, H. L.; Ivison, R. J.; Rowlands, K.; Smith, M. W. L.; van der Werf, P.; Vlahakis, C.; Millard, J. S.

2018-06-01

The Herschel-ATLAS unbiased survey of cold dust in the local Universe is dominated by a surprising population of very blue (FUV - K < 3.5), dust-rich galaxies with high gas fractions ({f_{HI}=M_{HI}/({ M_{\\ast }}+M_{HI})}>0.5). Dubbed `Blue and Dusty Gas Rich Sources' (BADGRS) they have cold diffuse dust temperatures, and the highest dust-to-stellar mass ratios of any galaxies in the local Universe. Here, we explore the molecular ISM in a representative sample of BADGRS, using very deep {CO(J_{up}=1,2,3)} observations across the central and outer disk regions. We find very low CO brightnesses (Tp = 5 - 30 mK), despite the bright far-infrared emission and metallicities in the range 0.5 < Z/Z⊙ < 1.0. The CO line ratios indicate a range of conditions with R_{21}={T_b^{21}/T_b^{10}=0.6-2.1} and R_{31}={T_b^{32}/T_b^{10}=0.2-1.2}. Using a metallicity dependent conversion from CO luminosity to molecular gas mass we find M_{H2}/{M_d}˜ 7-27 and Σ _{H2} = 0.5-6 M_{⊙} {pc^{-2}}, around an order of magnitude lower than expected. The BADGRS have lower molecular gas depletion timescales (τd ˜ 0.5 Gyr) than other local spirals, lying offset from the Kennicutt-Schmidt relation by a similar factor to Blue Compact Dwarf galaxies. The cold diffuse dust temperature in BADGRS (13-16 K) requires an interstellar radiation field 10-20 times lower than that inferred from their observed surface brightness. We speculate that the dust in these sources has either a very clumpy geometry or a very different opacity in order to explain the cold temperatures and lack of CO emission. BADGRS also have low UV attenuation for their UV colour suggestive of an SMC-type dust attenuation curve, different star formation histories or different dust/star geometry. They lie in a similar part of the IRX-β space as z ˜ 5 galaxies and may be useful as local analogues for high gas fraction galaxies in the early Universe.

Nucleation and growth constraints and outcome in the natural gas hydrate system

NASA Astrophysics Data System (ADS)

Osegovic, J. P.; Max, M. D.

2016-12-01

Hydrate formation processes are functions of energy distribution constrained by physical and kinetic parameters. The generation of energy and energy derivative plots of a constrained growth crucible are used to demonstrate nucleation probability zones (phase origin(s)). Nucleation sets the stage for growth by further constraining the pathways through changes in heat capacity, heat flow coefficient, and enthalpy which in turn modify the mass and energy flow into the hydrate formation region. Nucleation events result from the accumulation of materials and energy relative to pressure, temperature, and composition. Nucleation induction is predictive (a frequency parameter) rather than directly dependent on time. Growth, as mass tranfer into a new phase, adds time as a direct parameter. Growth has direct feedback on phase transfer, energy dynamics, and mass export/import rates. Many studies have shown that hydrate growth is largely an equilibrium process controlled by either mass or energy flows. Subtle changes in the overall energy distribution shift the equilibrium in a predictable fashion. We will demonstrate the localization of hydrate nucleation in a reservoir followed by likely evolution of growth in a capped, sand filled environment. The gas hydrate stability zone (GHSZ) can be characterized as a semi-batch crystallizer in which nucleation and growth of natural gas hydrate (NGH) is a continuous process that may result in very large concentrations of NGH. Gas flux, or the relative concentration of hydrate-forming gas is the critical factor in a GHSZ. In an open groundwater system in which flow rate exceeds diffusion transport rate, dissolved natural gas is transported into and through the GHSZ. In a closed system, such as a geological trap, diffusion of hydrate-forming gas from a free gas zone below the GHSZ is the primary mechanism for movement of gas reactants. Because of the lower molecular weight of methane, where diffusion is the principal transport mechanism, the natural system can be a purification process for formation of increasingly pure NGH from a mixed gas solution over time.

Applying Alkyl-Chain Surface Functionalizations in Mesoporous Inorganic Structures: Their Impact on Gas Flow and Selectivity Depending on Temperature.

PubMed

Besser, Benjamin; Ahmed, Atiq; Baune, Michael; Kroll, Stephen; Thöming, Jorg; Rezwan, Kurosch

2016-10-12

Porous inorganic capillary membranes are prepared to serve as model structures for the experimental investigation of the gas transport in functionalized mesopores. The porous structures possess a mean pore diameter of 23 nm which is slightly reduced to 20 nm after immobilizing C 16 -alkyl chains on the surface. Gas permeation measurements are performed at temperatures ranging from 0 to 80 °C using Ar, N 2 , and CO 2 . Nonfunctionalized structures feature a gas transport according to Knudsen diffusion with regard to gas flow and selectivity. After C 16 -functionalization, the gas flow is reduced by a factor of 10, and the ideal selectivities deviate from the Knudsen theory. CO 2 adsorption measurements show a decrease in total amount of adsorbed gas and isosteric heat of adsorption. It is hypothesized that the immobilized C 16 -chains sterically influence the gas transport behavior without a contribution from adsorption effects. The reduced gas flow derives from an additional surface resistance caused by the C 16 -chains spacially limiting the adsorption and desorption directions for gas molecules propagating through the structure, resulting in longer diffusion paths. In agreement, the gas flow is found to correlate with the molecular diameter of the gas species (CO 2 < Ar < N 2 ) increasing the resistance for larger molecules. This affects the ideal selectivities with the relation [Formula: see text]. The influence on selectivity increases with increasing temperature which leads to the conclusion that the temperature induced movement of the C 16 -chains is responsible for the stronger interaction between gas molecules and surface functional groups.

Numerical study of air ingress transition to natural circulation in a high temperature helium loop

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

Franken, Daniel; Gould, Daniel; Jain, Prashant K.

Here, the generation-IV high temperature gas cooled reactors (HTGRs) are designed with many passive safety features, one of which is the ability to passively remove heat under a loss of coolant accident (LOCA). However, several common reactor designs do not prevent against a large break in the coolant system and may therefore experience a depressurized LOCA. This would lead to air entering into the reactor system via several potential modes of ingress: diffusion, gravity currents, and natural circulation. At the onset of a LOCA, the initial rate of air ingress is expected to be very slow because it is governedmore » by molecular diffusion. However, after several hours, natural circulation would commence, thus, bringing the air into the reactor system at a much higher rate. As a consequence, air ingress would cause the high temperature graphite matrix to oxidize, leading to its thermal degradation and decreased passive heat (decay) removal capability. Therefore, it is essential to understand the transition of air ingress from molecular diffusion to natural circulation in an HTGR system. This paper presents results from a computational fluid dynamics (CFD) model to study the air ingress transition behavior. These results are validated against an h-shaped high temperature helium loop experiment. Details are provided to quantitatively predict the transition time from molecular diffusion to natural circulation.« less

Numerical study of air ingress transition to natural circulation in a high temperature helium loop

DOE PAGES

Franken, Daniel; Gould, Daniel; Jain, Prashant K.; ...

2017-09-21

Here, the generation-IV high temperature gas cooled reactors (HTGRs) are designed with many passive safety features, one of which is the ability to passively remove heat under a loss of coolant accident (LOCA). However, several common reactor designs do not prevent against a large break in the coolant system and may therefore experience a depressurized LOCA. This would lead to air entering into the reactor system via several potential modes of ingress: diffusion, gravity currents, and natural circulation. At the onset of a LOCA, the initial rate of air ingress is expected to be very slow because it is governedmore » by molecular diffusion. However, after several hours, natural circulation would commence, thus, bringing the air into the reactor system at a much higher rate. As a consequence, air ingress would cause the high temperature graphite matrix to oxidize, leading to its thermal degradation and decreased passive heat (decay) removal capability. Therefore, it is essential to understand the transition of air ingress from molecular diffusion to natural circulation in an HTGR system. This paper presents results from a computational fluid dynamics (CFD) model to study the air ingress transition behavior. These results are validated against an h-shaped high temperature helium loop experiment. Details are provided to quantitatively predict the transition time from molecular diffusion to natural circulation.« less

Effect of Ambient Temperature on Hydrophobic Recovery Behavior of Silicone Rubber Composites

NASA Astrophysics Data System (ADS)

Peng, Xiangyang; Li, Zijian; Zheng, Feng; Zhang, Ni; Huang, Zhen; Fang, Pengfei

A series of silicone rubber samples with different cyclosiloxanes contents have been successfully prepared, and their hydrophobic recovery behaviors and mechanism were investigated in detail. The gas chromatography-mass spectroscopy technique after Soxhlet extraction was utilized to examine the low molecular weight siloxanes in the sample, SEM was used to observe the surface morphology of the silicone rubber influenced by plasma treatment, and contact angle measurement was applied to probe the hydrophobic recovery of the sample surface after plasma treatment at different storage temperatures. The storage time-dependent contact angle of water can be well fitted by the diffusion model calculated from Fick’s second law. The results imply that the hydrophobic recovery of silicone rubber is related to the diffusion of low molecular weight siloxanes, while larger content or higher temperature can induce faster hydrophobic recovery.

A Numerical Assessment of Cosmic-Ray Energy Diffusion through Turbulent Media

NASA Astrophysics Data System (ADS)

Fatuzzo, M.; Melia, F.

2014-04-01

How and where cosmic rays are produced, and how they diffuse through various turbulent media, represent fundamental problems in astrophysics with far-reaching implications, both in terms of our theoretical understanding of high-energy processes in the Milky Way and beyond, and the successful interpretation of space-based and ground based GeV and TeV observations. For example, recent and ongoing detections, e.g., by Fermi (in space) and HESS (in Namibia), of γ-rays produced in regions of dense molecular gas hold important clues for both processes. In this paper, we carry out a comprehensive numerical investigation of relativistic particle acceleration and transport through turbulent magnetized environments in order to derive broadly useful scaling laws for the energy diffusion coefficients.

Diffusion of magnetic field via turbulent reconnection

NASA Astrophysics Data System (ADS)

Santos de Lima, Reinaldo; Lazarian, Alexander; de Gouveia Dal Pino, Elisabete M.; Cho, Jungyeon

2010-05-01

The diffusion of astrophysical magnetic fields in conducting fluids in the presence of turbulence depends on whether magnetic fields can change their topology via reconnection in highly conducting media. Recent progress in understanding fast magnetic reconnection in the presence of turbulence is reassuring that the magnetic field behavior in computer simulations and turbulent astrophysical environments is similar, as far as magnetic reconnection is concerned. This makes it meaningful to perform MHD simulations of turbulent flows in order to understand the diffusion of magnetic field in astrophysical environments. Our studies of magnetic field diffusion in turbulent medium reveal interesting new phenomena. First of all, our 3D MHD simulations initiated with anti-correlating magnetic field and gaseous density exhibit at later times a de-correlation of the magnetic field and density, which corresponds well to the observations of the interstellar media. While earlier studies stressed the role of either ambipolar diffusion or time-dependent turbulent fluctuations for de-correlating magnetic field and density, we get the effect of permanent de-correlation with one fluid code, i.e. without invoking ambipolar diffusion. In addition, in the presence of gravity and turbulence, our 3D simulations show the decrease of the magnetic flux-to-mass ratio as the gaseous density at the center of the gravitational potential increases. We observe this effect both in the situations when we start with equilibrium distributions of gas and magnetic field and when we follow the evolution of collapsing dynamically unstable configurations. Thus the process of turbulent magnetic field removal should be applicable both to quasi-static subcritical molecular clouds and cores and violently collapsing supercritical entities. The increase of the gravitational potential as well as the magnetization of the gas increases the segregation of the mass and magnetic flux in the saturated final state of the simulations, supporting the notion that the reconnection-enabled diffusivity relaxes the magnetic field + gas system in the gravitational field to its minimal energy state. This effect is expected to play an important role in star formation, from its initial stages of concentrating interstellar gas to the final stages of the accretion to the forming protostar.

DISENTANGLING THE CIRCUMNUCLEAR ENVIRONS OF CENTAURUS A. II. ON THE NATURE OF THE BROAD ABSORPTION LINE

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

Espada, D.; Matsushita, S.; Sakamoto, K.

2010-09-01

We report on atomic gas (H I) and molecular gas (as traced by CO(2-1)) redshifted absorption features toward the nuclear regions of the closest powerful radio galaxy, Centaurus A (NGC 5128). Our H I observations using the Very Long Baseline Array allow us to discern with unprecedented sub-parsec resolution H I absorption profiles toward different positions along the 21 cm continuum jet in the inner 0.''3 (or 5.4 pc). In addition, our CO(2-1) data obtained with the Submillimeter Array probe the bulk of the absorbing molecular gas with little contamination by emission, which was not possible with previous CO single-dishmore » observations. We shed light on the physical properties of the gas in the line of sight with these data, emphasizing the still open debate about the nature of the gas that produces the broad absorption line ({approx}55 km s{sup -1}). First, the broad H I line is more prominent toward the central and brightest 21 cm continuum component than toward a region along the jet at a distance {approx}20 mas (or 0.4 pc) further from the nucleus. This indicates that the broad absorption line arises from gas located close to the nucleus, rather than from diffuse and more distant gas. Second, the different velocity components detected in the CO(2-1) absorption spectrum match well with other molecular lines, such as those of HCO{sup +}(1-0), except the broad absorption line that is detected in HCO{sup +}(1-0) (and most likely related to that of the H I). Dissociation of molecular hydrogen due to the active galactic nucleus seems to be efficient at distances r {approx}< 10 pc, which might contribute to the depth of the broad H I and molecular lines.« less

The molecular chemistry of diffuse and translucent clouds in the line-of-sight to Sgr B2: Absorption by simple organic and inorganic molecules in the GBT PRIMOS survey

NASA Astrophysics Data System (ADS)

Corby, J. F.; McGuire, B. A.; Herbst, E.; Remijan, A. J.

2018-02-01

The 1-50 GHz PRebiotic Interstellar MOlecular Survey (PRIMOS) contains 50 molecular absorption lines observed in clouds located in the line-of-sight to Sgr B2(N). The line-of-sight material is associated with diffuse and translucent clouds located in the Galactic center, bar, and spiral arms in the disk. We measured the column densities and estimate abundances, relative to H2, of 11 molecules and additional isotopologues observed in this material. We used absorption by optically thin transitions of c-C3H2 to estimate the molecular hydrogen columns, and argue that this method is preferable to more commonly used methods. We discuss the kinematic structure and abundance patterns of small molecules including the sulfur-bearing species CS, SO, CCS, H2CS, and HCS+; oxygen-bearing molecules OH, SiO, and H2CO; and simple hydrocarbon molecules c-C3H2, l-C3H, and l-C3H+. Finally, we discuss the implications of the observed chemistry for the structure of the gas and dust in the ISM. Highlighted results include the following. First, whereas gas in the disk has a molecular hydrogen fraction of 0.65, clouds on the outer edge of the Galactic bar and in or near the Galactic center have molecular fractions of 0.85 and >0.9, respectively. Second, we observe trends in isotope ratios with Galactocentric distance; while carbon and silicon show enhancement of the rare isotopes at low Galactocentric distances, sulfur exhibits no trend with Galactocentric distance. We also determine that the ratio of c-C3H2/c-H13CCCH provides a good estimate of the 12C/13C ratio, whereas H2CO/H213CO exhibits fractionation. Third, we report the presence of l-C3H+ in diffuse clouds for the first time. Finally, we suggest that CS has an enhanced abundance within higher density clumps of material in the disk, and therefore may be diagnostic of cloud conditions. If this holds, the diffuse clouds in the Galactic disk contain multiple embedded hyperdensities in a clumpy structure, and the density profile is not a simple function of AV. The reduced spectra (FITS files) are 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/610/A10

Millimeter-wave Absorption Studies of Molecules in Diffuse Clouds

NASA Astrophysics Data System (ADS)

Lucas, Robert; Liszt, Harvey S.

1999-10-01

With IRAM instruments in the last few years, we have been using compact extragalactic millimeter wave radio sources as background objects to study the absorption spectrum of diffuse interstellar gas at millimeter wavelengths. The molecular content of interstellar gas has turned out to be unexpectedly rich. Simple polyatomic molecules such as HCO+, C2H are quite ubiquitous near the Galactic plane (beta < 15o), and many species are detected in some directions (CO, HCO+, H2CO, HCN, HNC, CN, C2H, C3H2, H2S, CS, HCS+, SO, SiO). Remarkable proportionality relations are found between related species such as HCO+ and OH, or CN, HCN and HNC. The high abundance of some species is still a challenge for current models of diffuse cloud chemistry. A factor of 10 increase in the sensitivity will make such studies achievable in denser clouds, where the chemistry is still more active and where abundances are nowadays only available by emission measurements, and thus subject to uncertainties due to sometimes poorly understood line formation and excitation conditions.

Microgravity nucleation and particle coagulation experiments support

NASA Technical Reports Server (NTRS)

Lilleleht, L. U.; Lass, T. J.

1987-01-01

A hollow sphere model is developed to predict the range of supersaturation ratio values for refractory metal vapors in a proposed experimental nucleation apparatus. Since the experiments are to be carried out in a microgravity environment, the model neglects the effects of convection and assumes that the only transfer of vapors through an inert gas atmosphere is by conduction and molecular diffusion. A consistent set of physical properties data is assembled for the various candidate metals and inert ambient gases expected to be used in the nucleation experiments. Transient partial pressure profiles are computed for the diffusing refractory species for two possible temperature distributions. The supersaturation ratio values from both candidate temperature profiles are compared with previously obtained experimetnal data on a silver-hydrogen system. The model is used to simulate the diffusion of magnesium vapor through argon and other inert gas atmospheres over ranges of initial and boundary conditions. These results identify different combinations of design and operating parameters which are liekly to produce supersaturation ratio values high enough to induce homogeneous nucleation in the apparatus being designed for the microgravity nucleation experiments.

Synthesis of metal-organic framework films by pore diffusion method

NASA Astrophysics Data System (ADS)

Murayama, Naohiro; Nishimura, Yuki; Kajiro, Hiroshi; Kishida, Satoru; Kinoshita, Kentaro; Tottori Univ Team; Nippon Steel; Sumitomo Metal Co. Collaboration; Tottori Integrated Frontier Resaerch Center (Tifrec) Collaboration; Tottori University Electronic Display Resaerch Center (Tedrec) Collaboration

Metal-organic frameworks (MOFs) presents high controllability in designing the nano-scale pore, and this enable molecular storages, catalysts, gas sensors, gas separation membranes, and electronic devices for next-generation. Therefore, a simple method for film synthesis of MOFs compared with conventional methods [1] is strongly required. In this paper, we provide pore diffusion method, in which a substrate containing constituent metals of MOF is inserted in solution that includes only linker molecules of MOF. As a result, 2D growth of MOF was effectively enhanced, and the formation of flat and dense MOF films was attained. The growth time, t, dependence of film thickness, d, can be expressed by the relation of d = Aln(t + 1) + B, where A and B are constants. It means that ionized coppers diffuse through the pores of MOFs and the synthesis reaction proceeds at the MOF/solvent interface. We demonstrated the fabrication of a HKUST-1/Cu-TPA hetero structure by synthesizing a Cu-TPA film continuously after the growth of a HKUST-1 film on the CuOx substrate.

Relevance of cosmic gamma rays to the mass of gas in the galaxy

NASA Technical Reports Server (NTRS)

Bhat, C. L.; Mayer, C. J.; Wolfendale, A. W.

1985-01-01

The bulk of the diffuse gamma-ray flux comes from cosmic ray interactions in the interstellar medium. A knowledge of the large scale spatial distribution of the Galactic gamma-rays and the cosmic rays enables the distribution of the target gas to be examined. An approach of this type is used here to estimate the total mass of the molecular gas in the galaxy. It is shown to be much less than that previously derived, viz., approximately 6 x 10 to the 8th power solar masses within the solar radius as against approximately 3 x 10 to the 9th power based on 2.6 mm CO measurements.

Spectroscopy of Cosmic Carbon Analogs in Inert-Gas Matrices and in the Gas-Phase: Comparative Results and Perspectives for Astrophysics

NASA Technical Reports Server (NTRS)

Salama, Farid; DeVincenzi, Donald L. (Technical Monitor)

2001-01-01

Recent studies of the spectroscopy of large (up to approx. 50 carbon atoms) neutral and Ionized polycyclic aromatic hydrocarbons (PAHs) and Fullerenes isolated in inert gas matrices will be presented. The advantages and the limitations of matrix isolation spectroscopy for the study of the molecular spectroscopy of interstellar dust analogs will be discussed. The laboratory data will be compared to the astronomical spectra (the interstellar extinction, the diffuse interstellar bands). Finally, the spectra of PAH ions isolated in neon/argon matrices will be compared to the spectra obtained for PAH ion seeded in a supersonic expansion. The astrophysical implications and future perspectives will be discussed.

Molecular modeling of diffusion coefficient and ionic conductivity of CO2 in aqueous ionic solutions.

PubMed

Garcia-Ratés, Miquel; de Hemptinne, Jean-Charles; Bonet Avalos, Josep; Nieto-Draghi, Carlos

2012-03-08

Mass diffusion coefficients of CO(2)/brine mixtures under thermodynamic conditions of deep saline aquifers have been investigated by molecular simulation. The objective of this work is to provide estimates of the diffusion coefficient of CO(2) in salty water to compensate the lack of experimental data on this property. We analyzed the influence of temperature, CO(2) concentration,and salinity on the diffusion coefficient, the rotational diffusion, as well as the electrical conductivity. We observe an increase of the mass diffusion coefficient with the temperature, but no clear dependence is identified with the salinity or with the CO(2) mole fraction, if the system is overall dilute. In this case, we notice an important dispersion on the values of the diffusion coefficient which impairs any conclusive statement about the effect of the gas concentration on the mobility of CO(2) molecules. Rotational relaxation times for water and CO(2) increase by decreasing temperature or increasing the salt concentration. We propose a correlation for the self-diffusion coefficient of CO(2) in terms of the rotational relaxation time which can ultimately be used to estimate the mutual diffusion coefficient of CO(2) in brine. The electrical conductivity of the CO(2)-brine mixtures was also calculated under different thermodynamic conditions. Electrical conductivity tends to increase with the temperature and salt concentration. However, we do not observe any influence of this property with the CO(2) concentration at the studied regimes. Our results give a first evaluation of the variation of the CO(2)-brine mass diffusion coefficient, rotational relaxation times, and electrical conductivity under the thermodynamic conditions typically encountered in deep saline aquifers.

The au-scale structure in diffuse molecular gas towards ζ Persei

NASA Astrophysics Data System (ADS)

Boissé, P.; Federman, S. R.; Pineau des Forêts, G.; Ritchey, A. M.

2013-11-01

Context. Spatial structure in molecular material has a strong impact on its physical and chemical evolution and is still poorly known, especially on very small scales. Aims: To better characterize the small-scale structure in diffuse molecular gas and in particular to investigate the CH+ production mechanism, we study the spatial distribution of CH+, CH, and CN towards the bright star ζ Per on scales in the range 1-20 AU. Methods: We use ζ Per's proper motion and the implied drift of the line of sight through the foreground gas at a rate of about 2 AU yr-1 to probe absorption line variations between adjacent lines of sight. The good S/N, high or intermediate resolution spectra of ζ Per, obtained in the interval 2003-2011, allow us to search for low column-density and line width variations for CH+, CH, and CN. Results: CH and CN lines appear remarkably stable in time, implying an upper limit δN/N ≤ 6% for CH and CN (3σ limit). The weak CH+λ4232 line shows a possible increase of 11% during the interval 2004-2007, which appears to be correlated with a comparable increase in the CH+ velocity dispersion over the same period. Conclusions: The excellent stability of CH and CN lines implies that these species are distributed uniformly to good accuracy within the cloud. The small size implied for the regions associated with the CH+ excess is consistent with scenarios in which this species is produced in very small (a few AU) localized active regions, possibly weakly magnetized shocks or turbulent vortices. Based on observations made at McDonald Observatory (USA) and Observatoire de Haute-Provence (France).

Carbon chemistry in dense molecular clouds: Theory and observational constraints

NASA Technical Reports Server (NTRS)

Blake, Geoffrey A.

1990-01-01

For the most part, gas phase models of the chemistry of dense molecular clouds predict the abundances of simple species rather well. However, for larger molecules and even for small systems rich in carbon these models often fail spectacularly. Researchers present a brief review of the basic assumptions and results of large scale modeling of the carbon chemistry in dense molecular clouds. Particular attention is to the influence of the gas phase C/O ratio in molecular clouds, and the likely role grains play in maintaining this ratio as clouds evolve from initially diffuse objects to denser cores with associated stellar and planetary formation. Recent spectral line surveys at centimeter and millimeter wavelengths along with selected observations in the submillimeter have now produced an accurate inventory of the gas phase carbon budget in several different types of molecular clouds, though gaps in our knowledge clearly remain. The constraints these observations place on theoretical models of interstellar chemistry can be used to gain insights into why the models fail, and show also which neglected processes must be included in more complete analyses. Looking toward the future, larger molecules are especially difficult to study both experimentally and theoretically in such dense, cold regions, and some new methods are therefore outlined which may ultimately push the detectability of small carbon chains and rings to much heavier species.

Enhanced the performance of graphene oxide/polyimide hybrid membrane for CO2 separation by surface modification of graphene oxide using polyethylene glycol

NASA Astrophysics Data System (ADS)

Wu, Li-guang; Yang, Cai-hong; Wang, Ting; Zhang, Xue-yang

2018-05-01

Polyethylene glycol (PEG) with different molecular weights was first used to modify graphene oxide (GO) samples. Subsequently, polyimide (PI) hybrid membranes containing modified-GO were fabricated via in situ polymerization. The separation performance of these hybrid membranes was evaluated using permeation experiments for CO2 and N2 gases. The morphology characterization showed that PEG with suitable molecular weight could be successfully grafted on the GO surface. PEG modification altered the surface properties of GO and introduced defective structures onto GO surface. This caused strong surface polarity and high free volume of membranes containing PEG-modified GO, thereby improving the separation performance of membranes. The addition of PEG-GO with low molecular weight effectively increased gas diffusion through hybrid membranes. The hybrid membranes containing PEG-GO with large molecular weight had high solubility performance for CO2 gas due to the introduction of numerous polar groups into polymeric membranes. With the loading content of modified GO, the CO2 gas permeability of hybrid membranes initially increased but eventually decreased. The optimal content of modified GO in membranes reached 3.0 wt%. When too much PEG added (exceeding 30 g), some impurities formed on GO surface and some aggregates appeared in the resulting hybrid membrane, which depressed the membrane performance.

Radiative transfer calculations of the diffuse ionized gas in disc galaxies with cosmic ray feedback

NASA Astrophysics Data System (ADS)

Vandenbroucke, Bert; Wood, Kenneth; Girichidis, Philipp; Hill, Alex S.; Peters, Thomas

2018-05-01

The large vertical scale heights of the diffuse ionized gas (DIG) in disc galaxies are challenging to model, as hydrodynamical models including only thermal feedback seem to be unable to support gas at these heights. In this paper, we use a three-dimensional Monte Carlo radiation transfer code to post-process disc simulations of the Simulating the Life-Cycle of Molecular Clouds project that include feedback by cosmic rays. We show that the more extended discs in simulations including cosmic ray feedback naturally lead to larger scale heights for the DIG which are more in line with observed scale heights. We also show that including a fiducial cosmic ray heating term in our model can help to increase the temperature as a function of disc scale height, but fails to reproduce observed DIG nitrogen and sulphur forbidden line intensities. We show that, to reproduce these line emissions, we require a heating mechanism that affects gas over a larger density range than is achieved by cosmic ray heating, which can be achieved by fine tuning the total luminosity of ionizing sources to get an appropriate ionizing spectrum as a function of scale height. This result sheds a new light on the relation between forbidden line emissions and temperature profiles for realistic DIG gas distributions.

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.

Isothermal absorption of soluble gases by atmospheric nanoaerosols

NASA Astrophysics Data System (ADS)

Elperin, T.; Fominykh, A.; Krasovitov, B.; Lushnikov, A.

2013-01-01

We investigate mass transfer during the isothermal absorption of atmospheric trace soluble gases by a single droplet whose size is comparable to the molecular mean free path in air at normal conditions. It is assumed that the trace reactant diffuses to the droplet surface and then reacts with the substances inside the droplet according to the first-order rate law. Our analysis applies a flux-matching theory of transport processes in gases and assumes constant thermophysical properties of the gases and liquids. We derive an integral equation of Volterra type for the transient molecular flux density to a liquid droplet and solve it numerically. Numerical calculations are performed for absorption of sulfur dioxide (SO2), dinitrogen trioxide (N2O3), and chlorine (Cl2) by liquid nanoaerosols accompanied by chemical dissociation reaction. It is shown that during gas absorption by nanoaerosols, the kinetic effects play a significant role, and neglecting kinetic effects leads to a significant overestimation of the soluble gas flux into a droplet during the entire period of gas absorption.

Isothermal absorption of soluble gases by atmospheric nanoaerosols.

PubMed

Elperin, T; Fominykh, A; Krasovitov, B; Lushnikov, A

2013-01-01

We investigate mass transfer during the isothermal absorption of atmospheric trace soluble gases by a single droplet whose size is comparable to the molecular mean free path in air at normal conditions. It is assumed that the trace reactant diffuses to the droplet surface and then reacts with the substances inside the droplet according to the first-order rate law. Our analysis applies a flux-matching theory of transport processes in gases and assumes constant thermophysical properties of the gases and liquids. We derive an integral equation of Volterra type for the transient molecular flux density to a liquid droplet and solve it numerically. Numerical calculations are performed for absorption of sulfur dioxide (SO(2)), dinitrogen trioxide (N(2)O(3)), and chlorine (Cl(2)) by liquid nanoaerosols accompanied by chemical dissociation reaction. It is shown that during gas absorption by nanoaerosols, the kinetic effects play a significant role, and neglecting kinetic effects leads to a significant overestimation of the soluble gas flux into a droplet during the entire period of gas absorption.

Resonant Acoustic Measurement of Vapor Phase Transport Phenomenon

NASA Astrophysics Data System (ADS)

Schuhmann, R. J.; Garrett, S. L.; Matson, J. V.

2002-12-01

A major impediment to accurate non steady-state diffusion measurements is the ability to accurately measure and track a rapidly changing gas concentration without disturbing the system. Non-destructive methods that do not interfere with system dynamics have been developed in the past. These methods, however, have tended to be cumbersome or inaccurate at low concentrations. A new experimental approach has been developed to measure gaseous diffusion in free air and through porous materials. The method combines the traditional non steady-state laboratory methodology with resonant acoustic gas analysis. A phase-locked-loop (PLL) resonance frequency tracker is combined with a thermally insulated copper resonator. A piston sealed with a metal bellows excites the fundamental standing wave resonance of the resonator. The PLL maintains a constant phase difference (typically 90§) between the accelerometer mounted on the piston and a microphone near the piston to track the resonance frequency in real time. A capillary or glass bead filled core is fitted into an o-ring sealed opening at the end of the resonator opposite the bellows. The rate at which the tracer gas is replaced by air within the resonator is controlled by the diffusion coefficient of the gas in free air through the capillary (DA) or by the effective diffusion coefficient of the gas through the core (De). The mean molecular weight of the gas mixture in the resonator is directly determined six times each minute from the ratio of the absolute temperature to the square of the fundamental acoustic resonance frequency. Average system stability (temperature divided by frequency squared) is better than 350 ppm. DA values for a 0.3-inch diameter capillary were in excellent agreement with published values. De values for porous media samples (0.5 mm glass beads) of four different lengths (1 through 4 inches) using three different tracer gases (He, CH4, Kr) will be reported. Comments will be offered regarding tracer gas selection and device orientation and their effect on experimental results. [Work supported by the Office of Naval Research.

Assessment of Remote Sensing Technologies for Location of Hydrogen and Helium Leaks

NASA Technical Reports Server (NTRS)

Sellar, R. Glenn; Wang, Danli

2000-01-01

The objective of this initial phase of this research effort is to: 1) Evaluate remote sensing technologies for location of leaks of gaseous molecular hydrogen (H2) and gaseous helium (He) in air, for space transportation applications; and 2) Develop a diffusion model that predicts concentration of H2 or He gas as a function of leak rate and distance from the leak.

Molecular Dynamics Simulation of the Cage Effect in a Wide Packing Fraction Range

NASA Astrophysics Data System (ADS)

Pestryaev, E. M.

2018-07-01

The self-diffusion coefficient and particle residence time in the first coordination shell of its neighbours were investigated by molecular dynamics simulation with the packing fraction of the model system ranging from 0.1 to 0.8. The residence time distribution spans several orders of magnitude and broadens with the system packing fraction. The distribution exhibits a maximum localized in the short residence time region. The average residence time correlates with the conventionally-used intermolecular correlation time governed by the mutual particle translational diffusion. It was shown that the use of the coordination number as an argument for all searched parameters is the obvious representation of the cage effect onset. The agreement of the self-diffusion coefficient with one of the recent theories is excellent in most of the density range, including the start of the glass transition, with the largest divergence only observed for the rare gas state. The same conclusion is true for the simulated and theoretical values of the caging number, which is nearly five, defining the start of the system liquefaction.

Water imbibition by mica pores: what happens when capillary flow is suppressed?

NASA Astrophysics Data System (ADS)

Fang, Chao; Qiao, Rui

2017-11-01

The imbibition of liquids into porous media plays a critical role in numerous applications. Most prior studies focused on imbibition driven by capillary flows. In this work, we study the imbibition of water into slit-shaped mica pores filled with pressurized methane using molecular simulations. Despite that capillary flow is suppressed by the high gas pressure, water is imbibed into the pore as monolayer liquid films. Since the classical hydrodynamic flow is not readily applicable for the monolayer water film propagating on the mica wall and the imbibition is driven by the strong affinity of water molecules to the mica walls, the observed imbibition is best taken as surface hydration. We show that the dynamics of water's imbibition front follows a simple diffusive scaling law. The effective diffusion coefficient of the imbibition front, however, is more than ten times larger than the diffusion coefficient of the water molecules in the water film adsorbed on the mica walls. Using a molecular theory originally developed for the spreading of monolayer films on solid substrates, we clarify the mechanism underlying the rapid water imbibition observed here.

GOT C+: Galactic Plane Survey of the 1.9 THz [CII] Line

NASA Astrophysics Data System (ADS)

Langer, William

2012-01-01

The ionized carbon [CII] 1.9 THz fine structure line is a major gas coolant in the interstellar medium (ISM) and controls the thermal conditions in diffuse gas clouds and Photodissociation Regions (PDRs). The [CII] line is also an important tracer of the atomic gas and atomic to molecular transition in diffuse clouds throughout the Galaxy. I will review some of the results from the recently completed Galactic Observations of Terahertz C+ (GOT C+) survey. This Herschel Open Time Key Project is a sparse, but uniform volume sample survey of [CII] line emission throughout the Galactic disk using the HIFI heterodyne receiver. HIFI observations, with their high spectral resolution, isolate and locate individual clouds in the Galaxy and provide excitation information on the gas. I will present [CII] position-velocity maps that reveal the distribution and motion of the clouds in the inner Galaxy and discuss results on the physical properties of the gas using spectral observations of [CII] and ancillary HI and 12CO, 13CO, and C18O J=1-0 data. The [CII] emission is also a useful tracer of the "Dark H2 Gas", and I will discuss its distribution in a sample of interstellar clouds. This research was conducted at the Jet Propulsion Laboratory, California Institute of Technology under contract with the National Aeronautics and Space Administration.

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.

Role of Magnetic Diffusion Induced by Turbulent Magnetic Reconnection for Star Formation

NASA Astrophysics Data System (ADS)

Lazarian, Alex; Santos de Lima, R.; de Gouveia Dal Pino, E.

2010-01-01

The diffusion of astrophysical magnetic fields in conducting fluids in the presence of turbulence depends on whether magnetic fields can change their topology or reconnect in highly conducting media. Recent progress in understanding fast magnetic reconnection in the presence of turbulence is reassuring that the magnetic field behavior in the computer simulations and turbulent astrophysical environments is similar, as far as the magnetic reconnection is concerned. This makes it meaningful to perform MHD simulations of turbulent flows in order to understand the diffusion of magnetic field in astrophysical environments. Our study of magnetic field diffusion reveals important propertie s of the process. First of all, our 3D MHD simulations initiated with anti-correlating magnetic field and gaseous density exhibit at later times a decorrelation of the magnetic field and density, which corresponds well to the observations of the interstellar media. In the presence of gravity, our 3D simulations show the decrease of the flux to mass ratio with density concentration when turbulence is present. We observe this effect both in the situations when we start with the equilibrium distributions of gas and magnetic field and when we start with collapsing dynamically unstable configurations. Thus the process of turbulent magnetic field removal should be applicable both to quasistatic subcritical molecular clouds and cores and violently collapsing supercritical entities. The increase of the gravitational potential as well as the magnetization of the gas increases the segregation of the mass and flux in the saturated final state of simulations, supporting the notion that turbulent diffusivity relaxes the magnetic field + gas system in the gravitational field to its minimal energy state. At the same time, turbulence of high level may get the system unbound making the flux to mass ratio more uniform through the simulation box.

Probing the impact of axial diffusion on nitric oxide exchange dynamics with heliox.

PubMed

Shin, Hye-Won; Condorelli, Peter; Rose-Gottron, Christine M; Cooper, Dan M; George, Steven C

2004-09-01

Exhaled nitric oxide (NO) is a potential noninvasive index of lung inflammation and is thought to arise from the alveolar and airway regions of the lungs. A two-compartment model has been used to describe NO exchange; however, the model neglects axial diffusion of NO in the gas phase, and recent theoretical studies suggest that this may introduce significant error. We used heliox (80% helium, 20% oxygen) as the insufflating gas to probe the impact of axial diffusion (molecular diffusivity of NO is increased 2.3-fold relative to air) in healthy adults (21-38 yr old, n = 9). Heliox decreased the plateau concentration of exhaled NO by 45% (exhalation flow rate of 50 ml/s). In addition, the total mass of NO exhaled in phase I and II after a 20-s breath hold was reduced by 36%. A single-path trumpet model that considers axial diffusion predicts a 50% increase in the maximum airway flux of NO and a near-zero alveolar concentration (Ca(NO)) and source. Furthermore, when NO elimination is plotted vs. constant exhalation flow rate (range 50-500 ml/s), the slope has been previously interpreted as a nonzero Ca(NO) (range 1-5 ppb); however, the trumpet model predicts a positive slope of 0.4-2.1 ppb despite a zero Ca(NO) because of a diminishing impact of axial diffusion as flow rate increases. We conclude that axial diffusion leads to a significant backdiffusion of NO from the airways to the alveolar region that significantly impacts the partitioning of airway and alveolar contributions to exhaled NO.

A Herschel [C ii] Galactic plane survey. I. The global distribution of ISM gas components

NASA Astrophysics Data System (ADS)

Pineda, J. L.; Langer, W. D.; Velusamy, T.; Goldsmith, P. F.

2013-06-01

Context. The [C ii] 158 μm line is an important tool for understanding the life cycle of interstellar matter. Ionized carbon is present in a variety of phases of the interstellar medium (ISM), including the diffuse ionized medium, warm and cold atomic clouds, clouds in transition from atomic to molecular, and dense and warm photon dominated regions. Aims: Velocity-resolved observations of [C ii] are the most powerful technique available to disentangle the emission produced by these components. These observations can also be used to trace CO-dark H2 gas and determine the total mass of the ISM. Methods: The Galactic Observations of Terahertz C+ (GOT C+) project surveys the [C ii] 158 μm line over the entire Galactic disk with velocity-resolved observations using the Herschel/HIFI instrument. We present the first longitude-velocity maps of the [C ii] emission for Galactic latitudes b = 0°, ±0.5°, and ±1.0°. We combine these maps with those of H i, 12CO, and 13CO to separate the different phases of the ISM and study their properties and distribution in the Galactic plane. Results: [C ii] emission is mostly associated with spiral arms, mainly emerging from Galactocentric distances between 4 and 10 kpc. It traces the envelopes of evolved clouds as well as clouds that are in the transition between atomic and molecular. We estimate that most of the observed [C ii] emission is produced by dense photon dominated regions (~47%), with smaller contributions from CO-dark H2 gas (~28%), cold atomic gas (~21%), and ionized gas (~4%). Atomic gas inside the Solar radius is mostly in the form of cold neutral medium (CNM), while the warm neutral medium gas dominates the outer galaxy. The average fraction of CNM relative to total atomic gas is ~43%. We find that the warm and diffuse CO-dark H2 is distributed over a larger range of Galactocentric distances (4-11 kpc) than the cold and dense H2 gas traced by 12CO and 13CO (4-8 kpc). The fraction of CO-dark H2 to total H2 increases with Galactocentric distance, ranging from ~20% at 4 kpc to ~80% at 10 kpc. On average, CO-dark H2 accounts for ~30% of the molecular mass of the Milky Way. When the CO-dark H2 component is included, the radial distribution of the CO-to-H2 conversion factor is steeper than that when only molecular gas traced by CO is considered. Most of the observed [C ii] emission emerging from dense photon dominated regions is associated with modest far-ultraviolet fields in the range χ0 ≃ 1 - 30. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.Appendices are available in electronic form at http://www.aanda.org

A Comprehensive Study of Hydrogen Adsorbing to Amorphous Water ice: Defining Adsorption in Classical Molecular Dynamics

NASA Astrophysics Data System (ADS)

Dupuy, John L.; Lewis, Steven P.; Stancil, P. C.

2016-11-01

Gas-grain and gas-phase reactions dominate the formation of molecules in the interstellar medium (ISM). Gas-grain reactions require a substrate (e.g., a dust or ice grain) on which the reaction is able to occur. The formation of molecular hydrogen (H2) in the ISM is the prototypical example of a gas-grain reaction. In these reactions, an atom of hydrogen will strike a surface, stick to it, and diffuse across it. When it encounters another adsorbed hydrogen atom, the two can react to form molecular hydrogen and then be ejected from the surface by the energy released in the reaction. We perform in-depth classical molecular dynamics simulations of hydrogen atoms interacting with an amorphous water-ice surface. This study focuses on the first step in the formation process; the sticking of the hydrogen atom to the substrate. We find that careful attention must be paid in dealing with the ambiguities in defining a sticking event. The technical definition of a sticking event will affect the computed sticking probabilities and coefficients. Here, using our new definition of a sticking event, we report sticking probabilities and sticking coefficients for nine different incident kinetic energies of hydrogen atoms [5-400 K] across seven different temperatures of dust grains [10-70 K]. We find that probabilities and coefficients vary both as a function of grain temperature and incident kinetic energy over the range of 0.99-0.22.

The Infrared Reflection Nebula Around the Protostellar System in S140

NASA Technical Reports Server (NTRS)

Harker, D.; Bregman, J.; Tielens, A. G. G. M.; Temi, P.; Rank, D.; Morrison, David (Technical Monitor)

1994-01-01

We have studied the protostellar system in S140 at 2.2, 3.1 and 3.45 microns using a 128x128 InSb array at the Lick Observatory 3m telescope. Besides the protostellar sources, the data reveal a bright infrared reflection nebula. We have developed a simple model of this region and derived the physical conditions. IRSI is surrounded by a dense dusty disk viewed almost edge-on. Photons leaking out through the poles illuminate almost directly north and south the inner edge of a surrounding shell of molecular gas, Analysis of the observed colors and intensities of the NIR light, using Mie scattering theory, reveal that the dust grains in the molecular cloud are somewhat larger than in the general diffuse interstellar medium. Moreover, the incident light has a "cool" color temperature, approximately equals 800K, and likely originates from a dust photosphere close to the protostar. Finally, we find little H2O ice associated with the dusty disk around IRSI. Most of the 3.1 micron ice extinction arises instead from cool intervening molecular cloud material. We have compared our infrared dust observations with millimeter and radio observations of molecular gas associated with this region. The large scale structure observable in the molecular gas is indicative of the interaction between the protostellar wind and the surrounding molecular cloud rather than the geometry of the protostellar disk. We conclude that S140 is a young blister formed by this outflow on the side of a molecular cloud and viewed edge-on.

STAR FORMATION ON SUBKILOPARSEC SCALE TRIGGERED BY NON-LINEAR PROCESSES IN NEARBY SPIRAL GALAXIES

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

Momose, Rieko; Koda, Jin; Donovan Meyer, Jennifer

We report a super-linear correlation for the star formation law based on new CO(J = 1-0) data from the CARMA and NOBEYAMA Nearby-galaxies (CANON) CO survey. The sample includes 10 nearby spiral galaxies, in which structures at sub-kpc scales are spatially resolved. Combined with the star formation rate surface density traced by H{alpha} and 24 {mu}m images, CO(J = 1-0) data provide a super-linear slope of N = 1.3. The slope becomes even steeper (N = 1.8) when the diffuse stellar and dust background emission is subtracted from the H{alpha} and 24 {mu}m images. In contrast to the recent resultsmore » with CO(J = 2-1) that found a constant star formation efficiency (SFE) in many spiral galaxies, these results suggest that the SFE is not independent of environment, but increases with molecular gas surface density. We suggest that the excitation of CO(J = 2-1) is likely enhanced in the regions with higher star formation and does not linearly trace the molecular gas mass. In addition, the diffuse emission contaminates the SFE measurement most in regions where the star formation rate is law. These two effects can flatten the power-law correlation and produce the apparent linear slope. The super-linear slope from the CO(J = 1-0) analysis indicates that star formation is enhanced by non-linear processes in regions of high gas density, e.g., gravitational collapse and cloud-cloud collisions.« less

Computing Rates of Small Molecule Diffusion Through Protein Channels Using Markovian Milestoning

NASA Astrophysics Data System (ADS)

Abrams, Cameron

2014-03-01

Measuring diffusion rates of ligands plays a key role in understanding the kinetic processes inside proteins. For example, although many molecular simulation studies have reported free energy barriers to infer rates for CO diffusion in myoglobin (Mb), they typically do not include direct calculation of diffusion rates because of the long simulation times needed to infer these rates with statistical accuracy. We show in this talk how to apply Markovian milestoning along minimum free-energy pathways to calculate diffusion rates of CO inside Mb. In Markovian milestoning, one partitions a suitable reaction coordinate space into regions and performs restrained molecular dynamics in each region to accumulate kinetic statistics that, when assembled across regions, provides an estimate of the mean first-passage time between states. The mean escape time for CO directly from the so-called distal pocket (DP) through the histidine gate (HG) is estimated at about 24 ns, confirming the importance of this portal for CO. But Mb is known to contain several internal cavities, and cavity-to-cavity diffusion rates are also computed and used to build a complete kinetic network as a Markov state model. Within this framework, the effective mean time of escape to the solvent through HG increases to 30 ns. Our results suggest that carrier protein structure may have evolved under pressure to modulate dissolved gas release rates using a network of ligand-accessible cavities. Support: NIH R01GM100472.

A numerical solution for the diffusion equation in hydrogeologic systems

USGS Publications Warehouse

Ishii, A.L.; Healy, R.W.; Striegl, Robert G.

1989-01-01

The documentation of a computer code for the numerical solution of the linear diffusion equation in one or two dimensions in Cartesian or cylindrical coordinates is presented. Applications of the program include molecular diffusion, heat conduction, and fluid flow in confined systems. The flow media may be anisotropic and heterogeneous. The model is formulated by replacing the continuous linear diffusion equation by discrete finite-difference approximations at each node in a block-centered grid. The resulting matrix equation is solved by the method of preconditioned conjugate gradients. The conjugate gradient method does not require the estimation of iteration parameters and is guaranteed convergent in the absence of rounding error. The matrixes are preconditioned to decrease the steps to convergence. The model allows the specification of any number of boundary conditions for any number of stress periods, and the output of a summary table for selected nodes showing flux and the concentration of the flux quantity for each time step. The model is written in a modular format for ease of modification. The model was verified by comparison of numerical and analytical solutions for cases of molecular diffusion, two-dimensional heat transfer, and axisymmetric radial saturated fluid flow. Application of the model to a hypothetical two-dimensional field situation of gas diffusion in the unsaturated zone is demonstrated. The input and output files are included as a check on program installation. The definition of variables, input requirements, flow chart, and program listing are included in the attachments. (USGS)

Evaporation kinetics of Mg2SiO4 crystals and melts from molecular dynamics simulations

NASA Technical Reports Server (NTRS)

Kubicki, J. D.; Stolper, E. M.

1993-01-01

Computer simulations based on the molecular dynamics (MD) technique were used to study the mechanisms and kinetics of free evaporation from crystalline and molten forsterite (i.e., Mg2SiO4) on an atomic level. The interatomic potential employed for these simulations reproduces the energetics of bonding in forsterite and in gas-phase MgO and SiO2 reasonably accurately. Results of the simulation include predicted evaporation rates, diffusion rates, and reaction mechanisms for Mg2SiO4(s or l) yields 2Mg(g) + 20(g) + SiO2(g).

Understanding gas capacity, guest selectivity, and diffusion in porous liquids† †Electronic supplementary information (ESI) available: Detailed synthetic procedures, experimental details and measurements (PDF). See DOI: 10.1039/c6sc05196k Click here for additional data file.

PubMed Central

Greenaway, Rebecca L.; Holden, Daniel; Eden, Edward G. B.; Stephenson, Andrew; Yong, Chin W.; Bennison, Michael J.; Hasell, Tom; Briggs, Michael E.; James, Stuart L.

2017-01-01

Porous liquids are a new class of material that could have applications in areas such as gas separation and homogeneous catalysis. Here we use a combination of measurement techniques, molecular simulations, and control experiments to advance the quantitative understanding of these liquids. In particular, we show that the cage cavities remain unoccupied in the absence of a suitable guest, and that the liquids can adsorb large quantities of gas, with gas occupancy in the cages as high as 72% and 74% for Xe and SF6, respectively. Gases can be reversibly loaded and released by using non-chemical triggers such as sonication, suggesting potential for gas separation schemes. Diffusion NMR experiments show that gases are in dynamic equilibrium between a bound and unbound state in the cage cavities, in agreement with recent simulations for related porous liquids. Comparison with gas adsorption in porous organic cage solids suggests that porous liquids have similar gas binding affinities, and that the physical properties of the cage molecule are translated into the liquid state. By contrast, some physical properties are different: for example, solid homochiral porous cages show enantioselectivity for chiral aromatic alcohols, whereas the equivalent homochiral porous liquids do not. This can be attributed to a loss of supramolecular organisation in the isotropic porous liquid. PMID:28553499

Narrow groove welding gas diffuser assembly and welding torch

DOEpatents

Rooney, Stephen J.

2001-01-01

A diffuser assembly is provided for narrow groove welding using an automatic gas tungsten arc welding torch. The diffuser assembly includes a manifold adapted for adjustable mounting on the welding torch which is received in a central opening in the manifold. Laterally extending manifold sections communicate with a shield gas inlet such that shield gas supplied to the inlet passes to gas passages of the manifold sections. First and second tapered diffusers are respectively connected to the manifold sections in fluid communication with the gas passages thereof. The diffusers extend downwardly along the torch electrode on opposite sides thereof so as to release shield gas along the length of the electrode and at the distal tip of the electrode. The diffusers are of a transverse width which is on the order of the thickness of the electrode so that the diffusers can, in use, be inserted into a narrow welding groove before and after the electrode in the direction of the weld operation.

Enhanced gas absorption in the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) confined in silica slit pores: a molecular simulation study.

PubMed

Shi, Wei; Luebke, David R

2013-05-07

Two-dimensional NPxyT and isostress-osmotic (N2PxyTf1) Monte Carlo simulations were used to compute the density and gas absorption properties of the ionic liquid (IL) 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) confined in silica slit pores (25-45 Å). Self-diffusivity values for both gas and IL were calculated from NVE molecular dynamics simulations using both smooth and atomistic potential models for silica. The simulations showed that the molar volume of [hmim][Tf2N] confined in 25-45-Å silica slit pores is 12-31% larger than that of the bulk IL at 313-573 K and 1 bar. The amounts of CO2, H2, and N2 absorbed in the confined IL are 1.1-3 times larger than those in the bulk IL because of the larger molar volume of the confined IL compared to the bulk IL. The CO2, N2, and H2 molecules are generally absorbed close to the silica wall where the IL density is very low. This arrangement causes the self-diffusivities of these gases in the confined IL to be 2-8 times larger than those in the bulk IL at 298-573 K. The solubilities of water in the confined and bulk ILs are similar, which is likely due to strong water interactions with [hmim][Tf2N] through hydrogen bonding, so that the molar volume of the confined IL plays a less important role in determining the H2O solubility. Water molecules are largely absorbed in the IL-rich region rather than close to the silica wall. The self-diffusivities of water correlate with those of the confined IL. The confined IL exhibits self-diffusivities larger than those of the bulk IL at lower temperatures, but smaller than those of the bulk IL at higher temperatures. The findings from our simulations are consistent with available experimental data for similar confined IL systems.

Fractal Model of Fission Product Release in Nuclear Fuel

NASA Astrophysics Data System (ADS)

Stankunas, Gediminas

2012-09-01

A model of fission gas migration in nuclear fuel pellet is proposed. Diffusion process of fission gas in granular structure of nuclear fuel with presence of inter-granular bubbles in the fuel matrix is simulated by fractional diffusion model. The Grunwald-Letnikov derivative parameter characterizes the influence of porous fuel matrix on the diffusion process of fission gas. A finite-difference method for solving fractional diffusion equations is considered. Numerical solution of diffusion equation shows correlation of fission gas release and Grunwald-Letnikov derivative parameter. Calculated profile of fission gas concentration distribution is similar to that obtained in the experimental studies. Diffusion of fission gas is modeled for real RBMK-1500 fuel operation conditions. A functional dependence of Grunwald-Letnikov derivative parameter with fuel burn-up is established.

Giant galaxy growing from recycled gas: ALMA maps the circumgalactic molecular medium of the Spiderweb in [C I

NASA Astrophysics Data System (ADS)

Emonts, B. H. C.; Lehnert, M. D.; Dannerbauer, H.; De Breuck, C.; Villar-Martín, M.; Miley, G. K.; Allison, J. R.; Gullberg, B.; Hatch, N. A.; Guillard, P.; Mao, M. Y.; Norris, R. P.

2018-06-01

The circumgalactic medium (CGM) of the massive Spiderweb Galaxy, a conglomerate of merging proto-cluster galaxies at z = 2.2, forms an enriched interface where feedback and recycling act on accreted gas. This is shown by observations of [C I], CO(1-0), and CO(4-3) performed with the Atacama Large Millimeter Array and Australia Telescope Compact Array. [C I] and CO(4-3) are detected across ˜50 kpc, following the distribution of previously detected low-surface-brightness CO(1-0) across the CGM. This confirms our previous results on the presence of a cold molecular halo. The central radio galaxy MRC 1138-262 shows a very high global L^'_CO(4-3)/L^'_CO(1-0) ˜ 1, suggesting that mechanisms other than FUV-heating by star formation prevail at the heart of the Spiderweb Galaxy. Contrary, the CGM has L^'_CO(4-3)/L^'_CO(1-0) and L^'_[C I]/L^'_CO(1-0) similar to the ISM of five galaxies in the wider proto-cluster, and its carbon abundance, X_[C I]/X_H_2, resembles that of the Milky Way and star-forming galaxies. The molecular CGM is thus metal-rich and not diffuse, confirming a link between the cold gas and in situ star formation. Thus, the Spiderweb Galaxy grows not directly through accretion of gas from the cosmic web, but from recycled gas in the CGM.

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

Snyder, L.; Manning, B.; Bowden, N. S.

The MICROMEGAS (MICRO-MEsh GAseous Structure) charge amplification structure has found wide use in many detection applications, especially as a gain stage for the charge readout of Time Projection Chambers (TPCs). We report on the behavior of a MICROMEGAS TPC when operated in a high-energy (up to 800 MeV) neutron beam. It is found that neutron-induced reactions can cause discharges in some drift gas mixtures that are stable in the absence of the neutron beam. The discharges result from recoil ions close to the MICROMEGAS that deposit high specific ionization density and have a limited diffusion time. And for a binarymore » drift gas, increasing the percentage of the molecular component (quench gas) relative to the noble component and operating at lower pressures generally improves stability.« less

Measurement of gas diffusion coefficient in liquid-saturated porous media using magnetic resonance imaging

NASA Astrophysics Data System (ADS)

Song, Yongchen; Hao, Min; Zhao, Yuechao; Zhang, Liang

2014-12-01

In this study, the dual-chamber pressure decay method and magnetic resonance imaging (MRI) were used to dynamically visualize the gas diffusion process in liquid-saturated porous media, and the relationship of concentration-distance for gas diffusing into liquid-saturated porous media at different times were obtained by MR images quantitative analysis. A non-iterative finite volume method was successfully applied to calculate the local gas diffusion coefficient in liquid-saturated porous media. The results agreed very well with the conventional pressure decay method, thus it demonstrates that the method was feasible of determining the local diffusion coefficient of gas in liquid-saturated porous media at different times during diffusion process.

Slow approach to steady motion of a concave body in a free-molecular gas

NASA Astrophysics Data System (ADS)

Tsuji, Tetsuro; Arai, Junichi; Kawano, Satoyuki

2015-07-01

A body in a free-molecular gas accelerated by a constant external force is considered on the basis of kinetic theory. The body is an infinitely long rectangular hollow column with one face removed, and thus it has a squarish U -shaped cross section. The concave part of the body points toward the direction of motion, and thus the gas molecules may be trapped in the concavity. Gas molecules undergo diffuse reflection on a base part, whereas specular reflection on two lateral parts. It is numerically shown that the velocity of the body approaches a terminal velocity, for which a drag force exerted by the gas counterbalances the external force, in such a way that their difference decreases in proportion to the inverse square of time for a large time. This rate of approach is slower than the known rate proportional to the inverse cube of time in the case of a body without concavity [Aoki et al., Phys. Rev. E 80, 016309 (2009), 10.1103/PhysRevE.80.016309]. Based on the detailed investigation on the velocity distribution function of gas molecules impinging on the body, it is clarified that the concavity prevents some molecules from escaping to infinity. This trapping enhances the effect of recollision between the body and the gas molecules, which is the cause of the inverse power laws, and thus leads to the slower approach.

The GBT Diffuse Ionized Gas Survey (GDIGS)

NASA Astrophysics Data System (ADS)

Luisi, Matteo; Anderson, Loren Dean; Liu, Bin; Bania, Thomas; Balser, Dana; Wenger, Trey; Haffner, Lawrence Matthew

2018-01-01

Diffuse ionized gas in the Galactic mid-plane known as the "Warm Ionized Medium" (WIM) makes up ~20% of the gas mass of the Milky Way and >90% of its ionized gas. It is the last major component of the interstellar medium (ISM) that has not yet been studied at high spatial and spectral resolution, and therefore many of its fundamental properties remain unclear. The Green Bank Telescope (GBT) Diffuse Ionized Gas Survey (GDIGS) is a new large survey of the Milky Way disk at C-band (4-8 GHz). The main goals of GDIGS are to investigate the properties of the WIM and to determine the connection between the WIM and high-mass star formation over the Galactic longitude and latitude range of 32 deg > l > -5 deg, |b| < 0.5 deg. We use the new VEGAS spectrometer to simultaneously observe 22 Hn-alpha radio recombination lines, 25 Hn-beta lines, 8 Hn-gamma lines, and 9 molecular lines (namely CH3OH and H2CO), and also continuum at ~60 frequencies. We average the Hn-alpha lines to produce Nyquist-sampled maps on a spatial grid of 1 arcmin, a velocity resolution of 0.5 km/s and rms sensitivities of ~3 mJy per beam. GDIGS observations are currently underway and are expected to be completed by late 2018. These data will allow us to: 1) Study for the first time the inner-Galaxy WIM unaffected by confusion from discrete HII regions, 2) determine the distribution of the inner Galaxy WIM, 3) investigate the ionization state of the WIM, 4) explore the connection between the WIM and HII regions, and 5) analyze the effect of leaked photons from HII regions on ISM dust temperatures.

Three mechanisms model of shale gas in real state transport through a single nanopore

NASA Astrophysics Data System (ADS)

Li, Dongdong; Zhang, Yanyu; Sun, Xiaofei; Li, Peng; Zhao, Fengkai

2018-02-01

At present, the apparent permeability models of shale gas consider only the viscous flow and Knudsen diffusion of free gas, but do not take into account the influence of surface diffusion. Moreover, it is assumed that shale gas is in ideal state. In this paper, shale gas is assumed in real state, a new apparent permeability model for shale gas transport through a single nanopore is developed that captures many important migration mechanisms, such as viscous flow and Knudsen diffusion of free gas, surface diffusion of adsorbed gas. According to experimental data, the accuracy of apparent permeability model was verified. What’s more, the effects of pressure and pore radius on apparent permeability, and the effects on the permeability fraction of viscous flow, Knudsen diffusion and surface diffusion were analysed, separately. Finally, the results indicate that the error of the developed model in this paper was 3.02%, which is less than the existing models. Pressure and pore radius seriously affect the apparent permeability of shale gas. When the pore radius is small or pressure is low, the surface diffusion cannot be ignored. When the pressure and the pore radius is big, the viscous flow occupies the main position.

Temperature effects on multiphase reactions of organic molecular markers: A modeling study

NASA Astrophysics Data System (ADS)

Pratap, Vikram; Chen, Ying; Yao, Guangming; Nakao, Shunsuke

2018-04-01

Various molecular markers are used in source apportionment studies. In early studies, molecular markers were assumed to be inert. However, recent studies suggest that molecular markers can decay rapidly through multiphase reactions, which makes interpretation of marker measurements challenging. This study presents a simplified model to account for the effects of temperature and relative humidity on the lifetime of molecular markers through a shift in gas-particle partitioning as well as a change in viscosity of the condensed phase. As a model case, this study examines the stability of levoglucosan, a key marker species of biomass burning, over a wide temperature range relevant to summertime and wintertime. Despite the importance of wood combustion for space heating in winter, the lifetime of levoglucosan in wintertime is not well understood. The model predicts that in low-temperature conditions, levoglucosan predominantly remains in the particle phase, and therefore its loss due to gas-phase oxidation reactions is significantly reduced. Furthermore, the movement of the levoglucosan from the bulk of the particle to the particle surface is reduced due to low diffusivity in the semi-solid state. The simplified model developed in this study reasonably reproduces upper and lower bounds of the lifetime of levoglucosan investigated in previous studies. The model results show that the levoglucosan depletion after seven days reduces significantly from ∼98% at 25 °C to <1% at 0 °C under dry conditions. The depletion of levoglucosan increases at higher relative humidities. However, at temperatures below 0 °C, levoglucosan appears to be a useful marker (lifetime > 1 week) even at 60% relative humidity irrespective of the assumed fragility parameter D that controls estimated diffusivity. The model shows that lifetime of an organic molecular marker strongly depends on assumed D especially when a semi-volatile marker is in semi-solid organic aerosol.

A robust nanofluidic membrane with tunable zero-order release for implantable dose specific drug delivery.

PubMed

Fine, Daniel; Grattoni, Alessandro; Hosali, Sharath; Ziemys, Arturas; De Rosa, Enrica; Gill, Jaskaran; Medema, Ryan; Hudson, Lee; Kojic, Milos; Milosevic, Miljan; Brousseau Iii, Louis; Goodall, Randy; Ferrari, Mauro; Liu, Xuewu

2010-11-21

This manuscript demonstrates a mechanically robust implantable nanofluidic membrane capable of tunable long-term zero-order release of therapeutic agents in ranges relevant for clinical applications. The membrane, with nanochannels as small as 5 nm, allows for the independent control of both dosage and mechanical strength through the integration of high-density short nanochannels parallel to the membrane surface with perpendicular micro- and macrochannels for interfacing with the ambient solutions. These nanofluidic membranes are created using precision silicon fabrication techniques on silicon-on-insulator substrates enabling exquisite control over the monodispersed nanochannel dimensions and surface roughness. Zero-order release of analytes is achieved by exploiting molecule to surface interactions which dominate diffusive transport when fluids are confined to the nanoscale. In this study we investigate the nanofluidic membrane performance using custom diffusion and gas testing apparatuses to quantify molecular release rate and process uniformity as well as mechanical strength using a gas based burst test. The kinetics of the constrained zero-order release is probed with molecules presenting a range of sizes, charge states, and structural conformations. Finally, an optimal ratio of the molecular hydrodynamic diameter to the nanochannel dimension is determined to assure zero-order release for each tested molecule.

GOT C+: A Herschel Space Observatory Key Program to Study the Diffuse ISM

NASA Astrophysics Data System (ADS)

Langer, William; Goldsmith, P. F.; Li, D.; Velusamy, T.; Yorke, H. W.

2009-01-01

Galactic Observations of the Terahertz C+ Line (GOT C+) is a Herschel Space Observatory (HSO) Key Program to study the diffuse interstellar medium by sampling the C+ fine structure line emission at 1.9 THz (158 microns) in the Galactic disk. Star formation activity is regulated by pressures in the interstellar medium, which in turn depend on heating and cooling rates, modulated by the gravitational potential, and shock and turbulent pressures. To understand these processes we need information about properties of the diffuse atomic and diffuse molecular gas clouds. The 158-micron CII line is an important tracer of diffuse regions, and C+ is a major ISM coolant, the Galaxy's strongest emission line virtually unobscured by dust, with a total luminosity about a 1000 times that of CO J=1-0. The GOT C+ program will obtain high spectral resolution CII spectra using the Heterodyne Instrument for the Far Infrared (HIFI) receiver. It will employ deep integrations, wide velocity coverage (350 km/s) with 0.22 km/s resolution, and systematic sparse sampling of the Galactic disk together with observations of selected targets, of over 900 lines of sight. It will be a resource to determine the properties of the atomic gas, in the (a) overall Galactic disk, (b) central 300pc of the Galactic center, (c) Galactic warp, (d) high latitude HI clouds, and (e) Photon Dominated Regions (PDRs). These spectra will provide the astronomical community with a rich statistical database of diffuse cloud properties, especially those of the atomic gas, sampled throughout the Galaxy for understanding the role of barometric pressure and turbulence in cloud evolution in the Galactic ISM and, by extension, other galaxies. The GOT C+ project will provide a template for future even larger-scale Galactic C+ surveys. This research was conducted at the Jet Propulsion Laboratory and is supported by a NASA grant.

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.

Modeling gas displacement kinetics in coal with Maxwell-Stefan diffusion theory

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

Wei, X.R.; Wang, G.X.; Massarotto, P.

2007-12-15

The kinetics of binary gas counter-diffusion and Darcy flow in a large coal sample were modeled, and the results compared with data from experimental laboratory investigations. The study aimed for a better understanding of the CO{sub 2}-sequestration enhanced coalbed methane (ECBM) recovery process. The transport model used was based on the bidisperse diffusion mechanism and Maxwell-Stefan (MS) diffusion theory. This provides an alternative approach to simulate multicomponent gas diffusion and flow in bulk coals. A series of high-stress core flush tests were performed on a large coal sample sourced from a Bowen Basin coal mine in Queensland, Australia to investigatemore » the kinetics of one gas displacing another. These experimental results were used to derive gas diffusivities, and to examine the predictive capability of the diffusion model. The simulations show good agreements with the displacement experiments revealing that MS diffusion theory is superior for describing diffusion of mixed gases in coals compared with the constant Fick diffusivity model. The optimized effective micropore and macropore diffusivities are comparable with experimental measurements achieved by other researchers.« less

Gamma-ray observations of the Orion Molecular Clouds with the Fermi Large Area Telescope

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

Ackermann, M.; Ajello, M.; Allafort, A.

We report on the gamma-ray observations of giant molecular clouds Orion A and B with the Large Area Telescope (LAT) on board the Fermi Gamma-ray Space Telescope. The gamma-ray emission in the energy band between ~100 MeV and ~100 GeV is predicted to trace the gas mass distribution in the clouds through nuclear interactions between the Galactic cosmic rays (CRs) and interstellar gas. The gamma-ray production cross-section for the nuclear interaction is known to ~10% precision which makes the LAT a powerful tool to measure the gas mass column density distribution of molecular clouds for a known CR intensity. Wemore » present here such distributions for Orion A and B, and correlate them with those of the velocity-integrated CO intensity (W CO) at a 1° × 1° pixel level. The correlation is found to be linear over a W CO range of ~10-fold when divided in three regions, suggesting penetration of nuclear CRs to most of the cloud volumes. The W CO-to-mass conversion factor, X CO, is found to be ~2.3 × 10 20 cm -2(K km s –1) –1 for the high-longitude part of Orion A (l > 212°), ~1.7 times higher than ~1.3 × 10 20 found for the rest of Orion A and B. We interpret the apparent high X CO in the high-longitude region of Orion A in the light of recent works proposing a nonlinear relation between H2 and CO densities in the diffuse molecular gas. W CO decreases faster than the H 2 column density in the region making the gas "darker" to W CO.« less

Gamma-Ray Observations of the Orion Molecular Clouds with the Fermi Large Area Telescope

NASA Technical Reports Server (NTRS)

Ackermann, M.; Ajello, M.; Allafort, A.; Antolini, E.; Baldini, L.; Ballet, J.; Barbiellini, G.; Bastieri, D.; Bechtol, K.; Bellazzini, R.;

FOREST unbiased Galactic plane imaging survey with the Nobeyama 45 m telescope (FUGIN). I. Project overview and initial results

NASA Astrophysics Data System (ADS)

Umemoto, Tomofumi; Minamidani, Tetsuhiro; Kuno, Nario; Fujita, Shinji; Matsuo, Mitsuhiro; Nishimura, Atsushi; Torii, Kazufumi; Tosaki, Tomoka; Kohno, Mikito; Kuriki, Mika; Tsuda, Yuya; Hirota, Akihiko; Ohashi, Satoshi; Yamagishi, Mitsuyoshi; Handa, Toshihiro; Nakanishi, Hiroyuki; Omodaka, Toshihiro; Koide, Nagito; Matsumoto, Naoko; Onishi, Toshikazu; Tokuda, Kazuki; Seta, Masumichi; Kobayashi, Yukinori; Tachihara, Kengo; Sano, Hidetoshi; Hattori, Yusuke; Onodera, Sachiko; Oasa, Yumiko; Kamegai, Kazuhisa; Tsuboi, Masato; Sofue, Yoshiaki; Higuchi, Aya E.; Chibueze, James O.; Mizuno, Norikazu; Honma, Mareki; Muller, Erik; Inoue, Tsuyoshi; Morokuma-Matsui, Kana; Shinnaga, Hiroko; Ozawa, Takeaki; Takahashi, Ryo; Yoshiike, Satoshi; Costes, Jean; Kuwahara, Sho

2017-10-01

The FUGIN project is one of legacy projects using a new multi-beam FOREST (four-beam receiver system on the 45 m telescope). This project aims to simultaneously investigate the distribution, kinematics, and physical properties of both diffuse and dense molecular gases in the Galaxy by observing 12CO, 13CO, and C18O J = 1-0 lines simultaneously. Mapping regions are parts of the first quadrant (10° ≤ l ≤ 50°, |b| ≤ 1°) and the third quadrant (198° ≤ l ≤ 236°, |b| ≤ 1°) of the Galaxy, where spiral arms, bar structure, and the molecular gas ring are included. This survey achieves the highest angular resolution to date (˜20″) for the Galactic plane survey in the CO J = 1-0 lines, which makes it possible to find dense clumps located farther away than the previous surveys. FUGIN will provide us an invaluable dataset for investigating the physics of the Galactic interstellar medium (ISM), particularly the evolution of interstellar gas covering galactic-scale structures to the internal structures of giant molecular clouds, such as small filaments/clumps/cores. We present an overview of the FUGIN project, the observation plan and initial results. These results reveal wide-field and detailed structures of molecular clouds, such as entangled filaments that have not been obvious in previous surveys, and large-scale kinematics of molecular gas, such as spiral arms.

Diffusion of Magnetic Field and Removal of Magnetic Flux from Clouds Via Turbulent Reconnection

NASA Astrophysics Data System (ADS)

Santos-Lima, R.; Lazarian, A.; de Gouveia Dal Pino, E. M.; Cho, J.

2010-05-01

The diffusion of astrophysical magnetic fields in conducting fluids in the presence of turbulence depends on whether magnetic fields can change their topology via reconnection in highly conducting media. Recent progress in understanding fast magnetic reconnection in the presence of turbulence reassures that the magnetic field behavior in computer simulations and turbulent astrophysical environments is similar, as far as magnetic reconnection is concerned. This makes it meaningful to perform MHD simulations of turbulent flows in order to understand the diffusion of magnetic field in astrophysical environments. Our studies of magnetic field diffusion in turbulent medium reveal interesting new phenomena. First of all, our three-dimensional MHD simulations initiated with anti-correlating magnetic field and gaseous density exhibit at later times a de-correlation of the magnetic field and density, which corresponds well to the observations of the interstellar media. While earlier studies stressed the role of either ambipolar diffusion or time-dependent turbulent fluctuations for de-correlating magnetic field and density, we get the effect of permanent de-correlation with one fluid code, i.e., without invoking ambipolar diffusion. In addition, in the presence of gravity and turbulence, our three-dimensional simulations show the decrease of the magnetic flux-to-mass ratio as the gaseous density at the center of the gravitational potential increases. We observe this effect both in the situations when we start with equilibrium distributions of gas and magnetic field and when we follow the evolution of collapsing dynamically unstable configurations. Thus, the process of turbulent magnetic field removal should be applicable both to quasi-static subcritical molecular clouds and cores and violently collapsing supercritical entities. The increase of the gravitational potential as well as the magnetization of the gas increases the segregation of the mass and magnetic flux in the saturated final state of the simulations, supporting the notion that the reconnection-enabled diffusivity relaxes the magnetic field + gas system in the gravitational field to its minimal energy state. This effect is expected to play an important role in star formation, from its initial stages of concentrating interstellar gas to the final stages of the accretion to the forming protostar. In addition, we benchmark our codes by studying the heat transfer in magnetized compressible fluids and confirm the high rates of turbulent advection of heat obtained in an earlier study.

Constraining Gas Diffusivity-Soil Water Content Relationships in Forest Soils Using Surface Chamber Fluxes and Depth Profiles of Multiple Trace Gases

NASA Astrophysics Data System (ADS)

Dore, J. E.; Kaiser, K.; Seybold, E. C.; McGlynn, B. L.

2012-12-01

Forest soils are sources of carbon dioxide (CO2) to the atmosphere and can act as either sources or sinks of methane (CH4) and nitrous oxide (N2O), depending on redox conditions and other factors. Soil moisture is an important control on microbial activity, redox conditions and gas diffusivity. Direct chamber measurements of soil-air CO2 fluxes are facilitated by the availability of sensitive, portable infrared sensors; however, corresponding CH4 and N2O fluxes typically require the collection of time-course physical samples from the chamber with subsequent analyses by gas chromatography (GC). Vertical profiles of soil gas concentrations may also be used to derive CH4 and N2O fluxes by the gradient method; this method requires much less time and many fewer GC samples than the direct chamber method, but requires that effective soil gas diffusivities are known. In practice, soil gas diffusivity is often difficult to accurately estimate using a modeling approach. In our study, we apply both the chamber and gradient methods to estimate soil trace gas fluxes across a complex Rocky Mountain forested watershed in central Montana. We combine chamber flux measurements of CO2 (by infrared sensor) and CH4 and N2O (by GC) with co-located soil gas profiles to determine effective diffusivity in soil for each gas simultaneously, over-determining the diffusion equations and providing constraints on both the chamber and gradient methodologies. We then relate these soil gas diffusivities to soil type and volumetric water content in an effort to arrive at empirical parameterizations that may be used to estimate gas diffusivities across the watershed, thereby facilitating more accurate, frequent and widespread gradient-based measurements of trace gas fluxes across our study system. Our empirical approach to constraining soil gas diffusivity is well suited for trace gas flux studies over complex landscapes in general.

Relevance of anisotropy and spatial variability of gas diffusivity for soil-gas transport

NASA Astrophysics Data System (ADS)

Schack-Kirchner, Helmer; Kühne, Anke; Lang, Friederike

2017-04-01

Models of soil gas transport generally do not consider neither direction dependence of gas diffusivity, nor its small-scale variability. However, in a recent study, we could provide evidence for anisotropy favouring vertical gas diffusion in natural soils. We hypothesize that gas transport models based on gas diffusion data measured with soil rings are strongly influenced by both, anisotropy and spatial variability and the use of averaged diffusivities could be misleading. To test this we used a 2-dimensional model of soil gas transport to under compacted wheel tracks to model the soil-air oxygen distribution in the soil. The model was parametrized with data obtained from soil-ring measurements with its central tendency and variability. The model includes vertical parameter variability as well as variation perpendicular to the elongated wheel track. Different parametrization types have been tested: [i)]Averaged values for wheel track and undisturbed. em [ii)]Random distribution of soil cells with normally distributed variability within the strata. em [iii)]Random distributed soil cells with uniformly distributed variability within the strata. All three types of small-scale variability has been tested for [j)] isotropic gas diffusivity and em [jj)]reduced horizontal gas diffusivity (constant factor), yielding in total six models. As expected the different parametrizations had an important influence to the aeration state under wheel tracks with the strongest oxygen depletion in case of uniformly distributed variability and anisotropy towards higher vertical diffusivity. The simple simulation approach clearly showed the relevance of anisotropy and spatial variability in case of identical central tendency measures of gas diffusivity. However, until now it did not consider spatial dependency of variability, that could even aggravate effects. To consider anisotropy and spatial variability in gas transport models we recommend a) to measure soil-gas transport parameters spatially explicit including different directions and b) to use random-field stochastic models to assess the possible effects for gas-exchange models.

ISM gas studies towards the TeV PWN HESS J1825-137 and northern region

NASA Astrophysics Data System (ADS)

Voisin, F.; Rowell, G.; Burton, M. G.; Walsh, A.; Fukui, Y.; Aharonian, F.

2016-05-01

HESS J1825-137 is a pulsar wind nebula (PWN) whose TeV emission extends across ˜1 . Its large asymmetric shape indicates that its progenitor supernova interacted with a molecular cloud located in the north of the PWN as detected by previous CO Galactic survey (e.g. Lemiere, Terrier & Djannati-Ataï). Here, we provide a detailed picture of the interstellar medium (ISM) towards the region north of HESS J1825-137, with the analysis of the dense molecular gas from our 7 and 12 mm Mopra survey and the more diffuse molecular gas from the Nanten CO(1-0) and GRS 13CO(1-0) surveys. Our focus is the possible association between HESS J1825-137 and the unidentified TeV source to the north, HESS J1826-130. We report several dense molecular regions whose kinematic distance matched the dispersion measured distance of the pulsar. Among them, the dense molecular gas located at (RA, Dec.) = (18h421h,-13.282°) shows enhanced turbulence and we suggest that the velocity structure in this region may be explained by a cloud-cloud collision scenario. Furthermore, the presence of a H α rim may be the first evidence of the progenitor supernova remnant (SNR) of the pulsar PSR J1826-1334 as the distance between the H α rim and the TeV source matched with the predicted SNR radius RSNR ˜ 120 pc. From our ISM study, we identify a few plausible origins of the HESS J1826-130 emission, including the progenitor SNR of PSR J1826-1334 and the PWN G018.5-0.4 powered by PSR J1826-1256. A deeper TeV study however, is required to fully identify the origin of this mysterious TeV source.

Structure prediction and molecular simulation of gases diffusion pathways in hydrogenase.

PubMed

Sundaram, Shanthy; Tripathi, Ashutosh; Gupta, Vipul

2010-10-06

Although hydrogen is considered to be one of the most promising future energy sources and the technical aspects involved in using it have advanced considerably, the future supply of hydrogen from renewable sources is still unsolved. The [Fe]- hydrogenase enzymes are highly efficient H(2) catalysts found in ecologically and phylogenetically diverse microorganisms, including the photosynthetic green alga, Chlamydomonas reinhardtii. While these enzymes can occur in several forms, H(2) catalysis takes place at a unique [FeS] prosthetic group or H-cluster, located at the active site. 3D structure of the protein hydA1 hydrogenase from Chlamydomonas reinhardtti was predicted using the MODELER 8v2 software. Conserved region was depicted from the NCBI CDD Search. Template selection was done on the basis NCBI BLAST results. For single template 1FEH was used and for multiple templates 1FEH and 1HFE were used. The result of the Homology modeling was verified by uploading the file to SAVS server. On the basis of the SAVS result 3D structure predicted using single template was chosen for performing molecular simulation. For performing molecular simulation three strategies were used. First the molecular simulation of the protein was performed in solvated box containing bulk water. Then 100 H(2) molecules were randomly inserted in the solvated box and two simulations of 50 and 100 ps were performed. Similarly 100 O(2) molecules were randomly placed in the solvated box and again 50 and 100 ps simulation were performed. Energy minimization was performed before each simulation was performed. Conformations were saved after each simulation. Analysis of the gas diffusion was done on the basis of RMSD, Radius of Gyration and no. of gas molecule/ps plot.

United polarizable multipole water model for molecular mechanics simulation

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

Qi, Rui; Wang, Qiantao; Ren, Pengyu, E-mail: pren@mail.utexas.edu

2015-07-07

We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interactionmore » site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.« less

Understanding about How Different Foaming Gases Effect the Interfacial Array Behaviors of Surfactants and the Foam Properties.

PubMed

Sun, Yange; Qi, Xiaoqing; Sun, Haoyang; Zhao, Hui; Li, Ying

2016-08-02

In this paper, the detailed behaviors of all the molecules, especially the interfacial array behaviors of surfactants and diffusion behaviors of gas molecules, in foam systems with different gases (N2, O2, and CO2) being used as foaming agents were investigated by combining molecular dynamics simulation and experimental approaches for the purpose of interpreting how the molecular behaviors effect the properties of the foam and find out the key factors which fundamentally determine the foam stability. Sodium dodecyl sulfate SDS was used as the foam stabilizer. The foam decay and the drainage process were determined by Foamscan. A texture analyzer (TA) was utilized to measure the stiffness and viscoelasticity of the foam films. The experimental results agreed very well with the simulation results by which how the different gas components affect the interfacial behaviors of surfactant molecules and thereby bring influence on foam properties was described.

Computation of the properties of liquid neon, methane, and gas helium at low temperature by the Feynman-Hibbs approach.

PubMed

Tchouar, N; Ould-Kaddour, F; Levesque, D

2004-10-15

The properties of liquid methane, liquid neon, and gas helium are calculated at low temperatures over a large range of pressure from the classical molecular-dynamics simulations. The molecular interactions are represented by the Lennard-Jones pair potentials supplemented by quantum corrections following the Feynman-Hibbs approach. The equations of state, diffusion, and shear viscosity coefficients are determined for neon at 45 K, helium at 80 K, and methane at 110 K. A comparison is made with the existing experimental data and for thermodynamical quantities, with results computed from quantum numerical simulations when they are available. The theoretical variation of the viscosity coefficient with pressure is in good agreement with the experimental data when the quantum corrections are taken into account, thus reducing considerably the 60% discrepancy between the simulations and experiments in the absence of these corrections.

Geochemistry of Dissolved Gases in the Hypersaline Orca Basin.

DTIC Science & Technology

1980-12-01

brine (",250%/o) is internally well mixed due to convective overturning, but transfer across the brine-sea water interface is controlled by- molecular ...diffusion. With a molecular diffusivity of l0-cm . sec- , it will take 10 years for all salts to diffuse fro’i-te-basin. Heat diffuses faster than salt...trolled by molecular diffusion. With a molecular diffusivity of 10 cm sec , it will take 10 years for all salts to diffuse from the basin. Heat diffuses

A combined model of heat and mass transfer for the in situ extraction of volatile water from lunar regolith

NASA Astrophysics Data System (ADS)

Reiss, P.

2018-05-01

Chemical analysis of lunar soil samples often involves thermal processing to extract their volatile constituents, such as loosely adsorbed water. For the characterization of volatiles and their bonding mechanisms it is important to determine their desorption temperature. However, due to the low thermal diffusivity of lunar regolith, it might be difficult to reach a uniform heat distribution in a sample that is larger than only a few particles. Furthermore, the mass transport through such a sample is restricted, which might lead to a significant delay between actual desorption and measurable outgassing of volatiles from the sample. The entire volatiles extraction process depends on the dynamically changing heat and mass transfer within the sample, and is influenced by physical parameters such as porosity, tortuosity, gas density, temperature and pressure. To correctly interpret measurements of the extracted volatiles, it is important to understand the interaction between heat transfer, sorption, and gas transfer through the sample. The present paper discusses the molecular kinetics and mechanisms that are involved in the thermal extraction process and presents a combined parametrical computation model to simulate this process. The influence of water content on the gas diffusivity and thermal diffusivity is discussed and the issue of possible resorption of desorbed molecules within the sample is addressed. Based on the multi-physical computation model, a case study for the ProSPA instrument for in situ analysis of lunar volatiles is presented, which predicts relevant dynamic process parameters, such as gas pressure and process duration.

Core-shell fuel cell electrodes

DOEpatents

Adzic, Radoslav; Bliznakov, Stoyan; Vukmirovic, Miomir

2017-07-25

Embodiments of the disclosure relate to electrocatalysts. The electrocatalyst may include at least one gas-diffusion layer having a first side and a second side, and particle cores adhered to at least one of the first and second sides of the at least one gas-diffusion layer. The particle cores includes surfaces adhered to the at least one of the first and second sides of the at least one gas-diffusion layer and surfaces not in contact with the at least one gas-diffusion layer. Furthermore, a thin layer of catalytically atoms may be adhered to the surfaces of the particle cores not in contact with the at least one gas-diffusion layer.

Multiparameter Analysis of Gas Transport Phenomena in Shale Gas Reservoirs: Apparent Permeability Characterization.

PubMed

Shen, Yinghao; Pang, Yu; Shen, Ziqi; Tian, Yuanyuan; Ge, Hongkui

2018-02-08

The large amount of nanoscale pores in shale results in the inability to apply Darcy's law. Moreover, the gas adsorption of shale increases the complexity of pore size characterization and thus decreases the accuracy of flow regime estimation. In this study, an apparent permeability model, which describes the adsorptive gas flow behavior in shale by considering the effects of gas adsorption, stress dependence, and non-Darcy flow, is proposed. The pore size distribution, methane adsorption capacity, pore compressibility, and matrix permeability of the Barnett and Eagle Ford shales are measured in the laboratory to determine the critical parameters of gas transport phenomena. The slip coefficients, tortuosity, and surface diffusivity are predicted via the regression analysis of the permeability data. The results indicate that the apparent permeability model, which considers second-order gas slippage, Knudsen diffusion, and surface diffusion, could describe the gas flow behavior in the transition flow regime for nanoporous shale. Second-order gas slippage and surface diffusion play key roles in the gas flow in nanopores for Knudsen numbers ranging from 0.18 to 0.5. Therefore, the gas adsorption and non-Darcy flow effects, which involve gas slippage, Knudsen diffusion, and surface diffusion, are indispensable parameters of the permeability model for shale.

Electrochemical Device Comprising Composite Bipolar Plate and Method of Using the Same

NASA Technical Reports Server (NTRS)

Mittelsteadt, Cortney K. (Inventor); Braff, William A. (Inventor)

2013-01-01

An electrochemical device and methods of using the same. In one embodiment, the electrochemical device may be used as a fuel cell and/or as an electrolyzer and includes a membrane electrode assembly (MEA), an anodic gas diffusion medium in contact with the anode of the MEA, a cathodic gas diffusion medium in contact with the cathode, a first bipolar plate in contact with the anodic gas diffusion medium, and a second bipolar plate in contact with the cathodic gas diffusion medium. Each of the bipolar plates includes an electrically-conductive, chemically-inert, non-porous, liquid-permeable, substantially gas-impermeable membrane in contact with its respective gas diffusion medium, as well as a fluid chamber and a non-porous an electrically-conductive plate.

Electrochemical Device Comprising Composite Bipolar Plate and Method of Using the Same

NASA Technical Reports Server (NTRS)

Mittelsteadt, Cortney K. (Inventor); Braff, William A. (Inventor)

2017-01-01

An electrochemical device and methods of using the same. In one embodiment, the electrochemical device may be used as a fuel cell and/or as an electrolyzer and includes a membrane electrode assembly (MEA), an anodic gas diffusion medium in contact with the anode of the MEA, a cathodic gas diffusion medium in contact with the cathode, a first bipolar plate in contact with the anodic gas diffusion medium, and a second bipolar plate in contact with the cathodic gas diffusion medium. Each of the bipolar plates includes an electrically-conductive, chemically-inert, non-porous, liquid-permeable, substantially gas-impermeable membrane in contact with its respective gas diffusion medium, as well as a fluid chamber and a non-porous an electrically-conductive plate.

A Systematic Procedure to Describe Shale Gas Permeability Evolution during the Production Process

NASA Astrophysics Data System (ADS)

Jia, B.; Tsau, J. S.; Barati, R.

2017-12-01

Gas flow behavior in shales is complex due to the multi-physics nature of the process. Pore size reduces as the in-situ stress increases during the production process, which will reduce intrinsic permeability of the porous media. Slip flow/pore diffusion enhances gas apparent permeability, especially under low reservoir pressures. Adsorption not only increases original gas in place but also influences gas flow behavior because of the adsorption layer. Surface diffusion between free gas and adsorption phase enhances gas permeability. Pore size reduction and the adsorption layer both have complex impacts on gas apparent permeability and non-Darcy flow might be a major component in nanopores. Previously published literature is generally incomplete in terms of coupling of all these four physics with fluid flow during gas production. This work proposes a methodology to simultaneously take them into account to describe a permeability evolution process. Our results show that to fully describe shale gas permeability evolution during gas production, three sets of experimental data are needed initially: 1) intrinsic permeability under different in-situ stress, 2) adsorption isotherm under reservoir conditions and 3) surface diffusivity measurement by the pulse-decay method. Geomechanical effects, slip flow/pore diffusion, adsorption layer and surface diffusion all play roles affecting gas permeability. Neglecting any of them might lead to misleading results. The increasing in-situ stress during shale gas production is unfavorable to shale gas flow process. Slip flow/pore diffusion is important for gas permeability under low pressures in the tight porous media. They might overwhelm the geomechanical effect and enhance gas permeability at low pressures. Adsorption layer reduces the gas permeability by reducing the effective pore size, but the effect is limited. Surface diffusion increases gas permeability more under lower pressures. The total gas apparent permeability might keep increasing during the gas production process when the surface diffusivity is larger than a critical value. We believe that our workflow proposed in this study will help describe shale gas permeability evolution considering all the underlying physics altogether.

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.

Grain Surface Chemistry and the Composition of Interstellar Ices

NASA Technical Reports Server (NTRS)

Tielens, A. G. G. M.

2006-01-01

Submicron sized dust grains are an important component of the interstellar medium. In particular they provide surface where active chemistry can take place. At the low temperatures (-10 K) of the interstellar medium, colliding gas phase species will stick, diffuse, react, and form an icy mantle on these dust grains. This talk will review the principles of grain surface chemistry and delineate important grain surface routes, focusing on reactions involving H, D, and O among each other and with molecules such as CO. Interstellar ice mantles can be studied through the fundamental vibrations of molecular species in the mid-infrared spectra of sources embedded in or located behind dense molecular clouds. Analysis of this type of data has provided a complex view of the composition of these ices and the processes involved. Specifically, besides grain surface chemistry, the composition of interstellar ices is also affected by thermal processing due to nearby newly formed stars. This leads to segregation between different ice components as well as outgassing. The latter results in the formation of a so-called Hot Core region with a gas phase composition dominated by evaporated mantle species. Studies of such regions provide thus a different view on the ice composition and the chemical processes involved. Interstellar ices can also be processed by FUV photons and high energy cosmic ray ions. Cosmic ray processing likely dominates the return of accreted species to the gas phase where further gas phase reactions can take place. These different chemical routes towards molecular complexity in molecular clouds and particularly regions of star formation will be discussed.

Mechanism for transient migration of xenon in UO{sub 2}

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

Liu, X.-Y.; Uberuaga, B. P.; Andersson, D. A.

2011-04-11

In this letter, we report recent work on atomistic modeling of diffusion migration events of the fission gas product xenon in UO{sub 2} nuclear fuel. Under nonequilibrium conditions, Xe atoms can occupy the octahedral interstitial site, in contrast to the thermodynamically most stable uranium substitutional site. A transient migration mechanism involving Xe and two oxygen atoms is identified using basin constrained molecular dynamics employing a Buckingham type interatomic potential. This mechanism is then validated using density functional theory calculations using the nudged elastic band method. An overall reduction in the migration barrier of 1.6-2.7 eV is obtained compared to vacancy-mediatedmore » diffusion on the uranium sublattice.« less

Theoretical studies in support of the 3M-vapor transport (PVTOS-) experiments

NASA Technical Reports Server (NTRS)

Rosner, Daniel E.; Keyes, David E.

1989-01-01

Results are reported for a preliminary theoretical study of the coupled mass-, momentum-, and heat-transfer conditions expected within small ampoules used to grow oriented organic solid (OS-) films, by physical vapor transport (PVT) in microgravity environments. It is show that previous studies made restrictive assumptions (e.g., smallness of delta T/T, equality of molecular diffusivities) not valid under PVTOS conditions, whereas the important phenomena of sidewall gas creep, Soret transport of the organic vapor, and large vapor phase supersaturations associated with the large prevailing temperature gradients were not previously considered. Rational estimates are made of the molecular transport properties relevant to copper-phthalocyanine monomeric vapor in a gas mixture containing H2(g) and Xe(g). Efficient numerical methods have been developed and are outlined/illustrated here to making steady axisymmetric gas flow calculations within such ampoules, allowing for realistic realistic delta T/T(sub)w-values, and even corrections to Navier-Stokes-Fourier 'closure' for the governing continuum differential equations. High priority follow-on studies are outlined based on these new results.

Bulk diffusion in a kinetically constrained lattice gas

NASA Astrophysics Data System (ADS)

Arita, Chikashi; Krapivsky, P. L.; Mallick, Kirone

2018-03-01

In the hydrodynamic regime, the evolution of a stochastic lattice gas with symmetric hopping rules is described by a diffusion equation with density-dependent diffusion coefficient encapsulating all microscopic details of the dynamics. This diffusion coefficient is, in principle, determined by a Green-Kubo formula. In practice, even when the equilibrium properties of a lattice gas are analytically known, the diffusion coefficient cannot be computed except when a lattice gas additionally satisfies the gradient condition. We develop a procedure to systematically obtain analytical approximations for the diffusion coefficient for non-gradient lattice gases with known equilibrium. The method relies on a variational formula found by Varadhan and Spohn which is a version of the Green-Kubo formula particularly suitable for diffusive lattice gases. Restricting the variational formula to finite-dimensional sub-spaces allows one to perform the minimization and gives upper bounds for the diffusion coefficient. We apply this approach to a kinetically constrained non-gradient lattice gas in two dimensions, viz. to the Kob-Andersen model on the square lattice.

Core-shell fuel cell electrodes

DOEpatents

Adzic, Radoslav; Bliznakov, Stoyan; Vukmirovic, Miomir

2017-12-26

Embodiments of the disclosure relate to membrane electrode assemblies. The membrane electrode assembly may include at least one gas-diffusion layer having a first side and a second side, and particle cores adhered to at least one of the first and second sides of the at least one gas-diffusion layer. The particle cores includes surfaces adhered to the at least one of the first and second sides of the at least one gas-diffusion layer and surfaces not in contact with the at least one gas-diffusion layer. Furthermore, a thin layer of catalytically atoms may be adhered to the surfaces of the particle cores not in contact with the at least one gas-diffusion layer.

Star Formation and Gas Dynamics in Galactic Disks: Physical Processes and Numerical Models

NASA Astrophysics Data System (ADS)

Ostriker, Eve C.

2011-04-01

Star formation depends on the available gaseous ``fuel'' as well as galactic environment, with higher specific star formation rates where gas is predominantly molecular and where stellar (and dark matter) densities are higher. The partition of gas into different thermal components must itself depend on the star formation rate, since a steady state distribution requires a balance between heating (largely from stellar UV for the atomic component) and cooling. In this presentation, I discuss a simple thermal and dynamical equilibrium model for the star formation rate in disk galaxies, where the basic inputs are the total surface density of gas and the volume density of stars and dark matter, averaged over ~kpc scales. Galactic environment is important because the vertical gravity of the stars and dark matter compress gas toward the midplane, helping to establish the pressure, and hence the cooling rate. In equilibrium, the star formation rate must evolve until the gas heating rate is high enough to balance this cooling rate and maintain the pressure imposed by the local gravitational field. In addition to discussing the formulation of this equilibrium model, I review the current status of numerical simulations of multiphase disks, focusing on measurements of quantities that characterize the mean properties of the diffuse ISM. Based on simulations, turbulence levels in the diffuse ISM appear relatively insensitive to local disk conditions and energetic driving rates, consistent with observations. It remains to be determined, both from observations and simulations, how mass exchange processes control the ratio of cold-to-warm gas in the atomic ISM.

Optical analysis of trapped Gas—Gas in Scattering Media Absorption Spectroscopy

NASA Astrophysics Data System (ADS)

Svanberg, S.

2010-01-01

An overview of the new field of Gas in Scattering Media Absorption Spectroscopy (GASMAS) is presented. The technique investigates sharp gas spectral signatures, typically 10000 times sharper than those of the host material, in which the gas is trapped in pores or cavities. The presence of pores causes strong multiple scattering. GASMAS combines narrow-band diode-laser spectroscopy, developed for atmospheric gas monitoring, with diffuse media optical propagation, well-known from biomedical optics. Several applications in materials science, food packaging, pharmaceutics and medicine have been demonstrated. So far molecular oxygen and water vapour have been studied around 760 and 935 nm, respectively. Liquid water, an important constituent in many natural materials, such as tissue, has a low absorption at such wavelengths, and this is also true for haemoglobin, making propagation possible in many natural materials. Polystyrene foam, wood, fruits, food-stuffs, pharmaceutical tablets, and human sinus cavities (frontal, maxillary and mastoideal) have been studied, demonstrating new possibilities for characterization and diagnostics. Transport of gas in porous media (diffusion) can be studied by first subjecting the material to, e.g., pure nitrogen, and then observing the rate at which normal, oxygen-containing air, reinvades the material. The conductance of the passages connecting a sinus with the nasal cavity can be objectively assessed by observing the oxygen gas dynamics when flushing the nose with nitrogen. Drying of materials, when liquid water is replaced by air and water vapour, is another example of dynamic processes which can be studied. The technique has also been extended to remote-sensing applications (LIDAR-GASMAS or Multiple-Scattering LIDAR).

Geochemistry of dissolved gases in the hypersaline Orca basin. Technical report

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

Wiesenburg, D.A.

1980-12-01

Hypersaline, anoxic waters significantly affect the biogeochemistry of dissolved gases in the Orca Basin (Northern Gulf of Mexico). The high stability of the Orca brine pool makes it an ideal laboratory for studying production and consumption of dissolved gases during anaerobic decomposition. Depth distributions were determined for nitrogen, oxygen, argon, methane, ethane, propane, ammonia, hydrogen sulfide, and nitrous oxide. Physical stratification of the water column strongly influences Orca Basin gas distributions. The high salinity brine (approx. 250%) is internally well mixed due to convective overturning, but transfer across the brine-sea water interface is controlled by molecular diffusion. With a molecularmore » diffusivity of 0.00001 sq cm/sec, it will take 1,000,000 years for all salts to diffuse from the basin. Heat diffuses faster than salt and is lost from the basin at a rate of 0.5 microcal sq cm/sec. If geothermal heat input from the sediments is slightly higher, this input could account for the higher temperature in the brine (5.6C) compared to the deep Gulf waters (4.2 C). This study has shown the utility of dissolved gases in examining water chemistry of unusual areas. Since sources of dissolved gases are independent of the sources of major ions in solution, calculations of gas distributions on a salt-free basis are useful in examining production and consumption processes.« less

HYDROGEN CHLORIDE IN DIFFUSE INTERSTELLAR CLOUDS ALONG THE LINE OF SIGHT TO W31C (G10.6-0.4)

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

Monje, R. R.; Lis, D. C.; Phillips, T. G.

2013-04-10

We report the detection of hydrogen chloride, HCl, in diffuse molecular clouds on the line of sight toward the star-forming region W31C (G10.6-0.4). The J = 1-0 lines of the two stable HCl isotopologues, H{sup 35}Cl and H{sup 37}Cl, are observed using the 1b receiver of the Heterodyne Instrument for the Far-Infrared (HIFI) on board the Herschel Space Observatory. The HCl line is detected in absorption, over a wide range of velocities associated with diffuse clouds along the line of sight to W31C. The analysis of the absorption strength yields a total HCl column density of a few 10{sup 13}more » cm{sup -2}, implying that HCl accounts for {approx}0.6% of the total gas-phase chlorine, which exceeds the theoretical model predictions by a factor of {approx}6. This result is comparable to those obtained from the chemically related species H{sub 2}Cl{sup +} and HCl{sup +}, for which large column densities have also been reported on the same line of sight. The source of discrepancy between models and observations is still unknown; however, the detection of these Cl-bearing molecules provides key constraints for the chlorine chemistry in the diffuse gas.« less

On the transition between two-phase and single-phase interface dynamics in multicomponent fluids at supercritical pressures

NASA Astrophysics Data System (ADS)

Dahms, Rainer N.; Oefelein, Joseph C.

2013-09-01

A theory that explains the operating pressures where liquid injection processes transition from exhibiting classical two-phase spray atomization phenomena to single-phase diffusion-dominated mixing is presented. Imaging from a variety of experiments have long shown that under certain conditions, typically when the pressure of the working fluid exceeds the thermodynamic critical pressure of the liquid phase, the presence of discrete two-phase flow processes become diminished. Instead, the classical gas-liquid interface is replaced by diffusion-dominated mixing. When and how this transition occurs, however, is not well understood. Modern theory still lacks a physically based model to quantify this transition and the precise mechanisms that lead to it. In this paper, we derive a new model that explains how the transition occurs in multicomponent fluids and present a detailed analysis to quantify it. The model applies a detailed property evaluation scheme based on a modified 32-term Benedict-Webb-Rubin equation of state that accounts for the relevant real-fluid thermodynamic and transport properties of the multicomponent system. This framework is combined with Linear Gradient Theory, which describes the detailed molecular structure of the vapor-liquid interface region. Our analysis reveals that the two-phase interface breaks down not necessarily due to vanishing surface tension forces, but due to thickened interfaces at high subcritical temperatures coupled with an inherent reduction of the mean free molecular path. At a certain point, the combination of reduced surface tension, the thicker interface, and reduced mean free molecular path enter the continuum length scale regime. When this occurs, inter-molecular forces approach that of the multicomponent continuum where transport processes dominate across the interfacial region. This leads to a continuous phase transition from compressed liquid to supercritical mixture states. Based on this theory, a regime diagram for liquid injection is developed that quantifies the conditions under which classical sprays transition to dense-fluid jets. It is shown that the chamber pressure required to support diffusion-dominated mixing dynamics depends on the composition and temperature of the injected liquid and ambient gas. To illustrate the method and analysis, we use conditions typical of diesel engine injection. We also present a companion set of high-speed images to provide experimental validation of the presented theory. The basic theory is quite general and applies to a wide range of modern propulsion and power systems such as liquid rockets, gas turbines, and reciprocating engines. Interestingly, the regime diagram associated with diesel engine injection suggests that classical spray phenomena at typical injection conditions do not occur.

Performance of a MICROMEGAS-based TPC in a high-energy neutron beam

NASA Astrophysics Data System (ADS)

Snyder, L.; Manning, B.; Bowden, N. S.; Bundgaard, J.; Casperson, R. J.; Cebra, D. A.; Classen, T.; Duke, D. L.; Gearhart, J.; Greife, U.; Hagmann, C.; Heffner, M.; Hensle, D.; Higgins, D.; Isenhower, D.; King, J.; Klay, J. L.; Geppert-Kleinrath, V.; Loveland, W.; Magee, J. A.; Mendenhall, M. P.; Sangiorgio, S.; Seilhan, B.; Schmitt, K. T.; Tovesson, F.; Towell, R. S.; Walsh, N.; Watson, S.; Yao, L.; Younes, W.

2018-02-01

The MICROMEGAS (MICRO-MEsh GAseous Structure) charge amplification structure has found wide use in many detection applications, especially as a gain stage for the charge readout of Time Projection Chambers (TPCs). Here we report on the behavior of a MICROMEGAS TPC when operated in a high-energy (up to 800 MeV) neutron beam. It is found that neutron-induced reactions can cause discharges in some drift gas mixtures that are stable in the absence of the neutron beam. The discharges result from recoil ions close to the MICROMEGAS that deposit high specific ionization density and have a limited diffusion time. For a binary drift gas, increasing the percentage of the molecular component (quench gas) relative to the noble component and operating at lower pressures generally improves stability.

Effect of stress on the diffusion kinetics of methane during gas desorption in coal matrix under different equilibrium pressures

NASA Astrophysics Data System (ADS)

Li, Chengwu; Xue, Honglai; Hu, Po; Guan, Cheng; Liu, Wenbiao

2018-06-01

Stress has a significant influence on gas diffusion, which is a key factor for methane recovery in coal mines. In this study, a series of experiments were performed to investigate effect of stress on the gas diffusivity during desorption in tectonic coal. Additionally, the desorbed data were modeled using the unipore and bidisperse models. The results show that the bidisperse model better describes the diffusion kinetics than the unipore model in this study. Additionally, the modeling results using the bidisperse approach suggest that the stress impact on the macropore diffusivity is greater than the stress on the micropore diffusivity. Under the same equilibrium pressure, the diffusivity varies with stress according to a four-stage function, which shows an ‘M-shape’. As the equilibrium gas pressure increased from 0.6 to 1.7 MPa, the critical point between stage 2 and stage 3 and between stage 3 and stage 4 transferred to a low stress. This difference is attributed to the gas pressure effects on the physical and mechanical properties of coal. These observations indicate that both the stress and gas pressure can significantly impact gas diffusion and may have significant implications on methane recovery in coal mines.

Gas sorption in poly-(2,6-dimethyl-1,4-phenylene)oxide containing nanoporous crystalline phases

NASA Astrophysics Data System (ADS)

Galizia, M.; Daniel, C.; Fasano, G.; Guerra, G.; Mensitieri, G.

2012-07-01

In this contribution is presented an analysis of mass transport properties of low molecular weight compounds in amorphous PPO and in semi-crystalline PPO obtained by treating with benzene and carbon tetrachloride the amorphous sample. It is found that semi-crystalline samples are endowed with larger gas sorption capacity and diffusivity as compared to the amorphous ones: this behaviour has been attributed to the nanoporous nature of the crystalline phases induced by treatment with solvents. In particular, sorption experiments, carried out at 30°C with methane, carbon dioxide, propane and propylene, have shown that both semi-crystalline PPOs display rather interesting features which make them suitable for use as membrane materials in gas separation processes, in view of the relatively high values of solubility and diffusivity. Moreover, these peculiar sorption and mass transport properties have been found to be virtually unaffected by thermal ageing: in fact, sorption experiments conducted on amorphous and semi-crystalline PPO after treatment at 65°C for three months showed that sorption properties of aged samples are the same as for the untreated samples. This is an important feature to assure the stability of performances in membrane applications.

Functional Imaging of the Lungs with Gas Agents

PubMed Central

Kruger, Stanley J.; Nagle, Scott K.; Couch, Marcus J.; Ohno, Yoshiharu; Albert, Mitchell; Fain, Sean B.

2015-01-01

This review focuses on the state-of-the-art of the three major classes of gas contrast agents used in magnetic resonance imaging (MRI) – hyperpolarized (HP) gas, molecular oxygen, and fluorinated gas – and their application to clinical pulmonary research. During the past several years there has been accelerated development of pulmonary MRI. This has been driven in part by concerns regarding ionizing radiation using multi-detector computed tomography (CT). However, MRI also offers capabilities for fast multi-spectral and functional imaging using gas agents that are not technically feasible with CT. Recent improvements in gradient performance and radial acquisition methods using ultra-short echo time (UTE) have contributed to advances in these functional pulmonary MRI techniques. Relative strengths and weaknesses of the main functional imaging methods and gas agents are compared and applications to measures of ventilation, diffusion, and gas exchange are presented. Functional lung MRI methods using these gas agents are improving our understanding of a wide range of chronic lung diseases, including chronic obstructive pulmonary disease (COPD), asthma, and cystic fibrosis (CF) in both adults and children. PMID:26218920

Pulsed-field-gradient measurements of time-dependent gas diffusion

NASA Technical Reports Server (NTRS)

Mair, R. W.; Cory, D. G.; Peled, S.; Tseng, C. H.; Patz, S.; Walsworth, R. L.

1998-01-01

Pulsed-field-gradient NMR techniques are demonstrated for measurements of time-dependent gas diffusion. The standard PGSE technique and variants, applied to a free gas mixture of thermally polarized xenon and O2, are found to provide a reproducible measure of the xenon diffusion coefficient (5.71 x 10(-6) m2 s-1 for 1 atm of pure xenon), in excellent agreement with previous, non-NMR measurements. The utility of pulsed-field-gradient NMR techniques is demonstrated by the first measurement of time-dependent (i.e., restricted) gas diffusion inside a porous medium (a random pack of glass beads), with results that agree well with theory. Two modified NMR pulse sequences derived from the PGSE technique (named the Pulsed Gradient Echo, or PGE, and the Pulsed Gradient Multiple Spin Echo, or PGMSE) are also applied to measurements of time dependent diffusion of laser polarized xenon gas, with results in good agreement with previous measurements on thermally polarized gas. The PGMSE technique is found to be superior to the PGE method, and to standard PGSE techniques and variants, for efficiently measuring laser polarized noble gas diffusion over a wide range of diffusion times. Copyright 1998 Academic Press.

Apparatus for diffusion separation

DOEpatents

Nierenberg, William A.; Pontius, Rex B.

1976-08-10

1. The method of testing the separation efficiency of porous permeable membranes which comprises causing a stream of a gaseous mixture to flow into contact with one face of a finely porous permeable membrane under such conditions that a major fraction of the mixture diffuses through the membrane, maintaining a rectangular cross section of the gaseous stream so flowing past said membrane, continuously recirculating the gas that diffuses through said membrane and continuously withdrawing the gas that does not diffuse through said membrane and maintaining the volume of said recirculating gas constant by continuously introducing into said continuously recirculating gas stream a mass of gas equivalent to that which is continuously withdrawn from said gas stream and comparing the concentrations of the light component in the entering gas, the withdrawn gas and the recirculated gas in order to determine the efficiency of said membrane.

Statistical Mechanical Theory of Penetrant Diffusion in Polymer Melts and Glasses

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth

We generalize our force-level, self-consistent nonlinear Langevin equation theory of activated diffusion of a dilute spherical penetrant in hard sphere fluids to predict the long-time diffusivity of molecular penetrants in supercooled polymer liquids and non-aging glasses. Chemical complexity is treated using an a priori mapping to a temperature-dependent hard sphere mixture model where polymers are disconnected into effective spheres based on the Kuhn length as the relevant coarse graining scale. A key parameter for mobility is the penetrant to polymer segment diameter ratio, R. Our calculations agree well with experimental measurements for a wide range of temperatures, penetrant sizes (from gas molecules with R ~0.3 to aromatic molecules with R ~1) and diverse amorphous polymers, over 10 decades variation of penetrant diffusivity. Structural parameter transferability is good. We have also formulated a theory at finite penetrant loading for the coupled penetrant-polymer dynamics in chemically (nearly) matched mixtures (e.g., toluene-polystyrene) which captures well the increase of penetrant diffusivity and decrease of polymer matrix vitrification temperature with increasing loading.

Modeling diffusion and reaction in soils: 9. The Buckingham-Burdine-Campbell equation for gas diffusivity in undisturbed soil

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

Moldrup, P.; Olesen, T.; Yamaguchi, T.

1999-08-01

Accurate description of gas diffusivity (ratio of gas diffusion coefficients in soil and free air, D{sub s}/D{sub 0}) in undisturbed soils is a prerequisite for predicting in situ transport and fate of volatile organic chemicals and greenhouse gases. Reference point gas diffusivities (R{sub p}) in completely dry soil were estimated for 20 undisturbed soils by assuming a power function relation between gas diffusivity and air-filled porosity ({epsilon}). Among the classical gas diffusivity models, the Buckingham (1904) expression, equal to the soil total porosity squared, best described R{sub p}. Inasmuch, as their previous works implied a soil-type dependency of D{sub s}/D{submore » 0}({epsilon}) in undisturbed soils, the Buckingham R{sub p} expression was inserted in two soil-type-dependent D{sub s}/D{sub 0}({epsilon}) models. One D{sub s}/D{sub 0}({epsilon}) model is a function of pore-size distribution (the Campbell water retention parameter used in a modified Burdine capillary tube model), and the other is a calibrated, empirical function of soil texture (silt + sand fraction). Both the Buckingham-Burdine-Campbell (BBC) and the Buckingham/soil texture-based D{sub s}/D{sub 0}({epsilon}) models described well the observed soil type effects on gas diffusivity and gave improved predictions compared with soil type independent models when tested against an independent data set for six undisturbed surface soils. This study emphasizes that simple but soil-type-dependent power function D{sub s}/D{sub 0}({epsilon}) models can adequately describe and predict gas diffusivity in undisturbed soil. The authors recommend the new BBC model as basis for modeling gas transport and reactions in undisturbed soil systems.« less

Deep ALMA imaging of the merger NGC 1614. Is CO tracing a massive inflow of non-starforming gas?

NASA Astrophysics Data System (ADS)

König, S.; Aalto, S.; Muller, S.; Gallagher, J. S.; Beswick, R. J.; Xu, C. K.; Evans, A.

2016-10-01

Aims: Observations of the molecular gas over scales of ~0.5 to several kpc provide crucial information on how molecular gas moves through galaxies, especially in mergers and interacting systems, where it ultimately reaches the galaxy center, accumulates, and feeds nuclear activity. Studying the processes involved in the gas transport is one of the important steps forward to understand galaxy evolution. Methods: 12CO, 13CO, and C18O 1-0 high-sensitivity ALMA observations (~4'' × 2'') were used to assess the properties of the large-scale molecular gas reservoir and its connection to the circumnuclear molecular ring in the merger NGC 1614. Specifically, the role of excitation and abundances were studied in this context. We also observed the molecular gas high-density tracers CN and CS. Results: The spatial distributions of the detected 12CO 1-0 and 13CO 1-0 emission show significant differences. 12CO traces the large-scale molecular gas reservoir, which is associated with a dust lane that harbors infalling gas, and extends into the southern tidal tails. 13CO emission is for the first time detected in the large-scale dust lane. In contrast to 12CO, its line emission peaks between the dust lane and the circumnuclear molecular ring. A 12CO-to-13CO 1-0 intensity ratio map shows high values in the ring region (~30) that are typical for the centers of luminous galaxy mergers and even more extreme values in the dust lane (>45). Surprisingly, we do not detect C18O emission in NGC 1614, but we do observe gas emitting the high-density tracers CN and CS. Conclusions: We find that the 12CO-to-13CO 1-0 line ratio in NGC 1614 changes from >45 in the 2 kpc dust lane to ~30 in the starburst nucleus. This drop in ratio with decreasing radius is consistent with the molecular gas in the dust lane being kept in a diffuse, unbound state while it is being funneled toward the nucleus. This also explains why there are no (or very faint) signs of star formation in the dust lane, despite its high 12CO luminosity. In the inner 1.5 kpc, the gas is compressed into denser and most likely self-gravitating clouds (traced by CN and CS emission), allowing it to power the intense central starburst. We find a high 16O-to-18O abundance ratio in the starburst region (≥900), typical of quiescent disk gas. This is surprising because by now, the starburst is expected to have enriched the nuclear interstellar medium in 18O relative to 16O. We suggest that the massive inflow of gas may be partially responsible for the low 18O/16O abundance since it will dilute the starburst enrichment with unprocessed gas from greater radial distances. The 12CO-to-13CO abundance of >90 we infer from the line ratio is consistent with this scenario. It suggests that the nucleus of NGC 1614 is in a transient phase of its evolution where the starburst and the nuclear growth is still being fuelled by returning gas from the minor merger event.

Exploring the 13CO/C18O abundance ratio towards Galactic young stellar objects and HII regions

NASA Astrophysics Data System (ADS)

Areal, M. B.; Paron, S.; Celis Peña, M.; Ortega, M. E.

2018-05-01

Aims: Determining molecular abundance ratios is important not only for the study of Galactic chemistry, but also because they are useful to estimate physical parameters in a large variety of interstellar medium environments. One of the most important molecules for tracing the molecular gas in the interstellar medium is CO, and the 13CO/C18O abundance ratio is usually used to estimate molecular masses and densities of regions with moderate to high densities. Nowadays isotope ratios are in general indirectly derived from elemental abundances ratios. We present the first 13CO/C18O abundance ratio study performed from CO isotope observations towards a large sample of Galactic sources of different natures at different locations. Methods: To study the 13CO/C18O abundance ratio, we used 12CO J = 3 - 2 data obtained from the CO High-Resolution Survey, 13CO and C18O J = 3 - 2 data from the 13CO/C18O (J = 3 - 2) Heterodyne Inner Milky Way Plane Survey, and some complementary data extracted from the James Clerk Maxwell Telescope database. We analyzed a sample of 198 sources composed of young stellar objects (YSOs), and HII and diffuse HII regions as catalogued in the Red MSX Source Survey in 27.°5 ≤ l ≤ 46.°5 and |b|0.°5. Results: Most of the analyzed sources are located in the galactocentric distance range 4.0-6.5 kpc. We found that YSOs have, on average, lower 13CO/C18O abundance ratios than HII and diffuse HII regions. Taking into account that the gas associated with YSOs should be less affected by the radiation than in the case of the others sources, selective far-UV photodissociation of C18O is confirmed. The 13CO/C18O abundance ratios obtained in this work are systematically lower than those predicted from the known elemental abundance relations. These results will be useful in future studies of molecular gas related to YSOs and HII regions based on the observation of these isotopes.

Mass Dependency of Isotope Fractionation of Gases Under Thermal Gradient and Its Possible Implications for Planetary Atmosphere Escaping Process

NASA Technical Reports Server (NTRS)

Sun, Tao; Niles, Paul; Bao, Huiming; Socki, Richard

2014-01-01

Physical processes that unmix elements/isotopes of gas molecules involve phase changes, diffusion (chemical or thermal), effusion and gravitational settling. Some of those play significant roles for the evolution of chemical and isotopic compositions of gases in planetary bodies which lead to better understanding of surface paleoclimatic conditions, e.g. gas bubbles in Antarctic ice, and planetary evolution, e.g. the solar-wind erosion induced gas escaping from exosphere on terrestrial planets.. A mass dependent relationship is always expected for the kinetic isotope fractionations during these simple physical processes, according to the kinetic theory of gases by Chapman, Enskog and others [3-5]. For O-bearing (O16, -O17, -O18) molecules the alpha O-17/ alpha O-18 is expected at 0.5 to 0.515, and for S-bearing (S32,-S33. -S34, -S36) molecules, the alpha S-33/ alpha S-34 is expected at 0.5 to 0.508, where alpha is the isotope fractionation factor associated with unmixing processes. Thus, one isotope pair is generally proxied to yield all the information for the physical history of the gases. However, we recently] reported the violation of mass law for isotope fractionation among isotope pairs of multiple isotope system during gas diffusion or convection under thermal gradient (Thermal Gradient Induced Non-Mass Dependent effect, TGI-NMD). The mechanism(s) that is responsible to such striking observation remains unanswered. In our past studies, we investigated polyatomic molecules, O2 and SF6, and we suggested that nuclear spin effect could be responsible to the observed NMD effect in a way of changing diffusion coefficients of certain molecules, owing to the fact of negligible delta S-36 anomaly for SF6.. On the other hand, our results also showed that for both diffusion and convection under thermal gradient, this NMD effect is increased by lower gas pressure, bigger temperature gradient and lower average temperature, which indicate that the nuclear spin effect may not be the significant contributor as the energies involved in the hyperfine effect are much smaller than those with molecular collisions, especially under convective conditions.

Modeling condensation with a noncondensable gas for mixed convection flow

NASA Astrophysics Data System (ADS)

Liao, Yehong

2007-05-01

This research theoretically developed a novel mixed convection model for condensation with a noncondensable gas. The model developed herein is comprised of three components: a convection regime map; a mixed convection correlation; and a generalized diffusion layer model. These components were developed in a way to be consistent with the three-level methodology in MELCOR. The overall mixed convection model was implemented into MELCOR and satisfactorily validated with data covering a wide variety of test conditions. In the development of the convection regime map, two analyses with approximations of the local similarity method were performed to solve the multi-component two-phase boundary layer equations. The first analysis studied effects of the bulk velocity on a basic natural convection condensation process and setup conditions to distinguish natural convection from mixed convection. It was found that the superimposed velocity increases condensation heat transfer by sweeping away the noncondensable gas accumulated at the condensation boundary. The second analysis studied effects of the buoyancy force on a basic forced convection condensation process and setup conditions to distinguish forced convection from mixed convection. It was found that the superimposed buoyancy force increases condensation heat transfer by thinning the liquid film thickness and creating a steeper noncondensable gas concentration profile near the condensation interface. In the development of the mixed convection correlation accounting for suction effects, numerical data were obtained from boundary layer analysis for the three convection regimes and used to fit a curve for the Nusselt number of the mixed convection regime as a function of the Nusselt numbers of the natural and forced convection regimes. In the development of the generalized diffusion layer model, the driving potential for mass transfer was expressed as the temperature difference between the bulk and the liquid-gas interface using the Clausius-Clapeyron equation. The model was developed on a mass basis instead of a molar basis to be consistent with general conservation equations. It was found that vapor diffusion is not only driven by a gradient of the molar fraction but also a gradient of the mixture molecular weight at the diffusion layer.

DNS of High Pressure Supercritical Combustion

NASA Astrophysics Data System (ADS)

Chong, Shao Teng; Raman, Venkatramanan

2016-11-01

Supercritical flows have always been important to rocket motors, and more recently to aircraft engines and stationary gas turbines. The purpose of the present study is to understand effects of differential diffusion on reacting scalars using supercritical isotropic turbulence. Focus is on fuel and oxidant reacting in the transcritical region where density, heat capacity and transport properties are highly sensitive to variations in temperature and pressure. Reynolds and Damkohler number vary as a result and although it is common to neglect differential diffusion effects if Re is sufficiently large, this large variation in temperature with heat release can accentuate molecular transport differences. Direct numerical simulations (DNS) for one step chemistry reaction between fuel and oxidizer are used to examine the differential diffusion effects. A key issue investigated in this paper is if the flamelet progress variable approach, where the Lewis number is usually assumed to be unity and constant for all species, can be accurately applied to simulate supercritical combustion.

A new in-situ method to determine the apparent gas diffusion coefficient of soils

NASA Astrophysics Data System (ADS)

Laemmel, Thomas; Paulus, Sinikka; Schack-Kirchner, Helmer; Maier, Martin

2015-04-01

Soil aeration is an important factor for the biological activity in the soil and soil respiration. Generally, gas exchange between soil and atmosphere is assumed to be governed by diffusion and Fick's Law is used to describe the fluxes in the soil. The "apparent soil gas diffusion coefficient" represents the proportional factor between the flux and the gas concentration gradient in the soil and reflects the ability of the soil to "transport passively" gases through the soil. One common way to determine this coefficient is to take core samples in the field and determine it in the lab. Unfortunately this method is destructive and needs laborious field work and can only reflect a small fraction of the whole soil. As a consequence insecurity about the resulting effective diffusivity on the profile scale must remain. We developed a new in-situ method using new gas sampling device, tracer gas and inverse soil gas modelling. The gas sampling device contains several sampling depths and can be easily installed into vertical holes of an auger, which allows for fast installation of the system. At the lower end of the device inert tracer gas is injected continuously. The tracer gas diffuses into the surrounding soil. The resulting distribution of the tracer gas concentrations is used to deduce the diffusivity profile of the soil. For Finite Element Modeling of the gas sampling device/soil system the program COMSOL is used. We will present the results of a field campaign comparing the new in-situ method with lab measurements on soil cores. The new sampling pole has several interesting advantages: it can be used in-situ and over a long time; so it allows following modifications of diffusion coefficients in interaction with rain but also vegetation cycle and wind.

Theoretical Study of the Effects of Di-Muonic Molecules on Muon-Catalyzed Fusion

DTIC Science & Technology

2012-03-01

For example, synthetic zeolites could be used to separate molecular isotopes of hydrogen [12; 10] as could thermal diffusion and gas chromatography... thermal muon flux is large (see Chapter 8). Reactions which have the potential of increasing the muon-catalyzed fusion rate and reactions that could...the remainder of this document. Changes to the muon-catalyzed fusion cycle, that are expected to occur when the thermal muon flux is high, are

Influence of galactic arm scale dynamics on the molecular composition of the cold and dense ISM. I. Observed abundance gradients in dense clouds

NASA Astrophysics Data System (ADS)

Ruaud, M.; Wakelam, V.; Gratier, P.; Bonnell, I. A.

2018-04-01

Aim. We study the effect of large scale dynamics on the molecular composition of the dense interstellar medium during the transition between diffuse to dense clouds. Methods: We followed the formation of dense clouds (on sub-parsec scales) through the dynamics of the interstellar medium at galactic scales. We used results from smoothed particle hydrodynamics (SPH) simulations from which we extracted physical parameters that are used as inputs for our full gas-grain chemical model. In these simulations, the evolution of the interstellar matter is followed for 50 Myr. The warm low-density interstellar medium gas flows into spiral arms where orbit crowding produces the shock formation of dense clouds, which are held together temporarily by the external pressure. Results: We show that depending on the physical history of each SPH particle, the molecular composition of the modeled dense clouds presents a high dispersion in the computed abundances even if the local physical properties are similar. We find that carbon chains are the most affected species and show that these differences are directly connected to differences in (1) the electronic fraction, (2) the C/O ratio, and (3) the local physical conditions. We argue that differences in the dynamical evolution of the gas that formed dense clouds could account for the molecular diversity observed between and within these clouds. Conclusions: This study shows the importance of past physical conditions in establishing the chemical composition of the dense medium.

Theoretical approach to evaluate graphene/PANI composite as highly selective ammonia sensor

NASA Astrophysics Data System (ADS)

Guo, Zhi; Liao, Ningbo; Zhang, Miao; Xue, Wei

2018-09-01

The incorporation of graphene is an effective way to enhance the sensitivity of polyaniline (PANI) gas sensors, while the interaction mechanism between gas and graphene/PANI composite system is still not clear. In this work, the interaction between NH3, NO, CO, H2 and graphene/PANI are investigated by density functional theory and molecular dynamics simulations. Based on the obtained adsorption energy, Mulliken charge and band gap, graphene/PANI exhibits much higher sensitivity towards NH3 gas than the other three gases. The adsorption of NH3 on graphene/PANI causes a clear increase of the DOS above the Fermi level, thus changing the conductivity of graphene/PANI and making the sensing feasible. The further comparative research on gases diffusion properties demonstrates that the composite show excellent adsorption capacity towards NH3 gas molecules. Our results show graphene/PANI system can detect NH3 gas with high sensitivity and selectivity, enabling it to be a promising sensing material of NH3.

Zeolitic Imidazolate Framework-8 Membrane for H2/CO2 Separation: Experimental and Modeling

NASA Astrophysics Data System (ADS)

Lai, L. S.; Yeong, Y. F.; Lau, K. K.; Azmi, M. S.; Chew, T. L.

2018-03-01

In this work, ZIF-8 membrane synthesized through solvent evaporation secondary seeded growth was tested for single gas permeation and binary gases separation of H2 and CO2. Subsequently, a modified mathematical modeling combining the effects of membrane and support layers was applied to represent the gas transport properties of ZIF-8 membrane. Results showed that, the membrane has exhibited H2/CO2 ideal selectivity of 5.83 and separation factor of 3.28 at 100 kPa and 303 K. Besides, the experimental results were fitted well with the simulated results by demonstrating means absolute error (MAE) values ranged from 1.13 % to 3.88 % for single gas permeation and 10.81 % to 21.22 % for binary gases separation. Based on the simulated data, most of the H2 and CO2 gas molecules have transported through the molecular pores of membrane layer, which was up to 70 %. Thus, the gas transport of the gases is mainly dominated by adsorption and diffusion across the membrane.

Electrochemical Device Comprising an Electrically-Conductive, Selectively-Permeable Membrane

NASA Technical Reports Server (NTRS)

Laicer, Castro S. T. (Inventor); Mittelsteadt, Cortney K. (Inventor); Harrison, Katherine E. (Inventor); McPheeters, Bryn M. (Inventor)

2017-01-01

An electrochemical device, such as a fuel cell or an electrolyzer. In one embodiment, the electrochemical device includes a membrane electrode assembly (MEA), an anodic gas diffusion medium in contact with the anode of the MEA, a cathodic gas diffusion medium in contact with the cathode, a first bipolar plate in contact with the anodic gas diffusion medium, and a second bipolar plate in contact with the cathodic gas diffusion medium. Each of the bipolar plates includes an electrically-conductive, non-porous, liquid-permeable, substantially gas-impermeable membrane in contact with its respective gas diffusion medium, the membrane including a solid polymer electrolyte and a non-particulate, electrically-conductive material, such as carbon nanotubes, carbon nanofibers, and/or metal nanowires. In addition, each bipolar plate also includes an electrically-conductive fluid chamber in contact with the electrically-conductive, selectively-permeable membrane and further includes a non-porous and electrically-conductive plate in contact with the fluid chamber.

Effects of high source flow and high pumping speed on gas source molecular beam epitaxy / chemical beam epitaxy

NASA Astrophysics Data System (ADS)

McCollum, M. J.; Jackson, S. L.; Szafranek, I.; Stillman, G. E.

1990-10-01

We report the growth of GaAs by molecular beam epitaxy (MBE), gas source molecular beam epitaxy (GSMBE), and chemical beam epitaxy (CBE) in an epitaxial III-V reactor which features high pumping speed. The system is comprised of a modified Perkin-Elmer 430P molecular beam epitaxy system and a custom gas source panel from Emcore. The growth chamber is pumped with a 7000 1/s (He) diffusion pump (Varian VHS-10 with Monsanto Santovac 5 oil). The gas source panel includes pressure based flow controllers (MKS 1150) allowing triethylaluminum (TEA), triethylgallium (TEG), and trimethylindium (TMI) to be supplied without the use of hydrogen. All source lines, including arsine and phosphine, are maintained below atmospheric pressure. The high pumping speed allows total system flow rates as high as 100 SCCM and V/III ratios as high as 100. The purity of GaAs grown by MBE in this system increases with pumping speed. GaAs layers grown by GSMBE with arsine flows of 10 and 20 SCCM have electron concentrations of 1 × 10 15 cm -3 (μ 77=48,000 cm 2/V·) and 2 × 10 14 cm -3 (μ 77=78,000 cm 2/V·s) respectively. El ectron concentration varies with hydride injector temperature such that the minimum in electron concentration occurs for less than complete cracking. The effect of V/III ratio and the use of a metal eutectic bubbler on residual carrier concentration in GaAs grown by CBE is presented. Intentional Si and Be doping of CBE grown GaAs is demonstrated at a high growth rate of 5.4 μm/h.

Optimizing Noble Gas-Water Interactions via Monte Carlo Simulations.

PubMed

Warr, Oliver; Ballentine, Chris J; Mu, Junju; Masters, Andrew

2015-11-12

In this work we present optimized noble gas-water Lennard-Jones 6-12 pair potentials for each noble gas. Given the significantly different atomic nature of water and the noble gases, the standard Lorentz-Berthelot mixing rules produce inaccurate unlike molecular interactions between these two species. Consequently, we find simulated Henry's coefficients deviate significantly from their experimental counterparts for the investigated thermodynamic range (293-353 K at 1 and 10 atm), due to a poor unlike potential well term (εij). Where εij is too high or low, so too is the strength of the resultant noble gas-water interaction. This observed inadequacy in using the Lorentz-Berthelot mixing rules is countered in this work by scaling εij for helium, neon, argon, and krypton by factors of 0.91, 0.8, 1.1, and 1.05, respectively, to reach a much improved agreement with experimental Henry's coefficients. Due to the highly sensitive nature of the xenon εij term, coupled with the reasonable agreement of the initial values, no scaling factor is applied for this noble gas. These resulting optimized pair potentials also accurately predict partitioning within a CO2-H2O binary phase system as well as diffusion coefficients in ambient water. This further supports the quality of these interaction potentials. Consequently, they can now form a well-grounded basis for the future molecular modeling of multiphase geological systems.

Gas permeation in a molecular crystal and space expansion.

PubMed

Takasaki, Yuichi; Takamizawa, Satoshi

2014-05-14

A novel single-crystal membrane [Cu(II)2(4-F-bza)4(2-mpyz)]n (4-F-bza = 4-fluorobenzoate; 2-mpyz = 2-methylpyrazine) was synthesized and its identical permeability in any crystal direction in the correction for tortuosity proved that gas diffuses inside the channels without detour. H2 permeated by 1.18 × 10(-12) mol m m(-2) s(-1) Pa(-1) with a high selectivity (Fα: 23.5 for H2/CO and 48.0 for H2/CH4) through its 2D-channels having a minimum diameter of 2.6 Å, which is narrower than the Lennard-Jones diameter of H2 (2.827 Å), CO (3.690 Å), and CH4 (3.758 Å). The high rate of permeation was well explained by a modified Knudsen diffusion model based on the space expansion effect, which agrees with the observed permselectivity enhanced for smaller gases in considering the expansion of a channel resulting from the collision of gas molecules or atoms onto the channel wall. An analysis of single-crystal X-ray data showed the expansion order to be H2 > Ar > CH4, which was expected from the permeation analysis. The permselectivity of a porous solid depends on the elasticity of the pores as well as on the diameter of the vacant channel and the size of the target gas.

InGaAsP-based uni-travelling carrier photodiode structure grown by solid source molecular beam epitaxy.

PubMed

Natrella, Michele; Rouvalis, Efthymios; Liu, Chin-Pang; Liu, Huiyun; Renaud, Cyril C; Seeds, Alwyn J

2012-08-13

We report the first InGaAsP-based uni-travelling carrier photodiode structure grown by Solid Source Molecular Beam Epitaxy; the material contains layers of InGaAsP as thick as 300 nm and a 120 nm thick InGaAs absorber. Large area vertically illuminated test devices have been fabricated and characterised; the devices exhibited 0.1 A/W responsivity at 1550 nm, 12.5 GHz -3 dB bandwidth and -5.8 dBm output power at 10 GHz for a photocurrent of 4.8 mA. The use of Solid Source Molecular Beam Epitaxy enables the major issue associated with the unintentional diffusion of zinc in Metal Organic Vapour Phase Epitaxy to be overcome and gives the benefit of the superior control provided by MBE growth techniques without the costs and the risks of handling toxic gases of Gas Source Molecular Beam Epitaxy.

Molecular dynamics as a foundation for flux prediction through nanoporous membranes: A vectorized, constraint-free approach to conservative simulations

NASA Astrophysics Data System (ADS)

Inman, Matthew Clay

A novel, open-cathode direct methanol fuel cell (DMFC ) has been designed and built by researchers at the University of North Florida and University of Florida. Foremost among the advances of this system over previous DMFC architectures is a passive water recovery system which allows product water to replenish that consumed at the anode. This is enabled by a specially-designed water pathway combined with a liquid barrier layer (LBL ). The LBL membrane is positioned between the cathode catalyst layer and the cathode gas diffusion layer, and must exhibit high permeability and low diffusive resistance to both oxygen and water vapor, bulk hydrophobicity to hold back the product liquid water, and must remain electrically conductive. Maintaining water balance at optimum operating temperatures is problematic with the current LBL design, forcing the system to run at lower temperatures decreasing the overall system efficiency. This research presents a novel approach to nanoporous membrane design whereby flux of a given species is determined based upon the molecular properties of said species and those of the diffusing medium, the pore geometry, and the membrane thickness. A molecular dynamics (MD ) model is developed for tracking Knudsen regime flows of a Lennard-Jones (LJ ) fluid through an atomistic pore structure, hundreds of thousands of wall collision simulations are performed on the University of Florida HiPerGator supercomputer, and the generated trajectory information is used to develop number density and axial velocity profiles for use in a rigorous approach to total flux calculation absent in previously attempted MD models. Results are compared to other published approaches and diffusion data available in the literature. The impact of this study on various applications of membrane design is discussed and additional simulations and model improvements are outlined for future consideration.

Multi-gas interaction modeling on decorated semiconductor interfaces: A novel Fermi distribution-based response isotherm and the inverse hard/soft acid/base concept

NASA Astrophysics Data System (ADS)

Laminack, William; Gole, James

2015-12-01

A unique MEMS/NEMS approach is presented for the modeling of a detection platform for mixed gas interactions. Mixed gas analytes interact with nanostructured decorating metal oxide island sites supported on a microporous silicon substrate. The Inverse Hard/Soft acid/base (IHSAB) concept is used to assess a diversity of conductometric responses for mixed gas interactions as a function of these nanostructured metal oxides. The analyte conductometric responses are well represented using a combination diffusion/absorption-based model for multi-gas interactions where a newly developed response absorption isotherm, based on the Fermi distribution function is applied. A further coupling of this model with the IHSAB concept describes the considerations in modeling of multi-gas mixed analyte-interface, and analyte-analyte interactions. Taking into account the molecular electronic interaction of both the analytes with each other and an extrinsic semiconductor interface we demonstrate how the presence of one gas can enhance or diminish the reversible interaction of a second gas with the extrinsic semiconductor interface. These concepts demonstrate important considerations in the array-based formats for multi-gas sensing and its applications.

Performance of a MICROMEGAS-based TPC in a high-energy neutron beam

DOE PAGES

Snyder, L.; Manning, B.; Bowden, N. S.; ...

2017-11-01

The MICROMEGAS (MICRO-MEsh GAseous Structure) charge amplification structure has found wide use in many detection applications, especially as a gain stage for the charge readout of Time Projection Chambers (TPCs). We report on the behavior of a MICROMEGAS TPC when operated in a high-energy (up to 800 MeV) neutron beam. It is found that neutron-induced reactions can cause discharges in some drift gas mixtures that are stable in the absence of the neutron beam. The discharges result from recoil ions close to the MICROMEGAS that deposit high specific ionization density and have a limited diffusion time. And for a binarymore » drift gas, increasing the percentage of the molecular component (quench gas) relative to the noble component and operating at lower pressures generally improves stability.« less

HOLLOW CARBON ARC DISCHARGE

DOEpatents

Luce, J.S.

1960-10-11

A device is described for producing an energetic, direct current, hollow, carbon-arc discharge in an evacuated container and within a strong magnetic field. Such discharges are particularly useful not only in dissociation and ionization of high energy molecular ion beams, but also in acting as a shield or barrier against the instreaming of lowenergy neutral particles into a plasma formed within the hollow discharge when it is used as a dissociating mechanism for forming the plasma. There is maintained a predetermined ratio of gas particles to carbon particles released from the arc electrodes during operation of the discharge. The carbon particles absorb some of the gas particles and are pumped along and by the discharge out of the device, with the result that smaller diffusion pumps are required than would otherwise be necessary to dispose of the excess gas.

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

Wu, Ting; Feng, Xuhui; Elsaidi, Sameh K.

Herein, we demonstrate that a prototypical type of metal organic framework, zeolitic imidazolate framework-8 (ZIF-8), in membrane form, can effectively separate Kr/Xe gas mixtures at industrially relevant compositions. The best membranes separated Kr/Xe mixtures with average Kr permeances as high as 1.5 × 10 -8 ± 0.2 mol/m 2 s Pa and average separation selectivities of 14.2 ± 1.9 for molar feed compositions corresponding to Kr/Xe ratio encountered typically in air. Molecular sieving, competitive adsorption, and differences in diffusivities were identified as the prevailing separation mechanisms. These membranes potentially represent a less-energy-intensive alternative to cryogenic distillation, which is the benchmarkmore » technology used to separate this challenging gas mixture. To our best knowledge, this is the first example of any metal organic membrane composition displaying separation ability for Kr/Xe gas mixtures.« less

Development of an Advanced Computational Model for OMCVD of Indium Nitride

NASA Technical Reports Server (NTRS)

Cardelino, Carlos A.; Moore, Craig E.; Cardelino, Beatriz H.; Zhou, Ning; Lowry, Sam; Krishnan, Anantha; Frazier, Donald O.; Bachmann, Klaus J.

1999-01-01

An advanced computational model is being developed to predict the formation of indium nitride (InN) film from the reaction of trimethylindium (In(CH3)3) with ammonia (NH3). The components are introduced into the reactor in the gas phase within a background of molecular nitrogen (N2). Organometallic chemical vapor deposition occurs on a heated sapphire surface. The model simulates heat and mass transport with gas and surface chemistry under steady state and pulsed conditions. The development and validation of an accurate model for the interactions between the diffusion of gas phase species and surface kinetics is essential to enable the regulation of the process in order to produce a low defect material. The validation of the model will be performed in concert with a NASA-North Carolina State University project.

Structural arrest in an ideal gas.

PubMed

van Ketel, Willem; Das, Chinmay; Frenkel, Daan

2005-04-08

We report a molecular dynamics study of a simple model system that has the static properties of an ideal gas, yet exhibits nontrivial "glassy" dynamics behavior at high densities. The constituent molecules of this system are constructs of three infinitely thin hard rods of length L, rigidly joined at their midpoints. The crosses have random but fixed orientation. The static properties of this system are those of an ideal gas, and its collision frequency can be computed analytically. For number densities NL(3)/V>1, the single-particle diffusivity goes to zero. As the system is completely structureless, standard mode-coupling theory cannot describe the observed structural arrest. Nevertheless, the system exhibits many dynamical features that appear to be mode-coupling-like. All high-density incoherent intermediate scattering functions collapse onto master curves that depend only on the wave vector.

Multimodel analysis of anisotropic diffusive tracer-gas transport in a deep arid unsaturated zone

USGS Publications Warehouse

Green, Christopher T.; Walvoord, Michelle Ann; Andraski, Brian J.; Striegl, Robert G.; Stonestrom, David A.

2015-01-01

Gas transport in the unsaturated zone affects contaminant flux and remediation, interpretation of groundwater travel times from atmospheric tracers, and mass budgets of environmentally important gases. Although unsaturated zone transport of gases is commonly treated as dominated by diffusion, the characteristics of transport in deep layered sediments remain uncertain. In this study, we use a multimodel approach to analyze results of a gas-tracer (SF6) test to clarify characteristics of gas transport in deep unsaturated alluvium. Thirty-five separate models with distinct diffusivity structures were calibrated to the tracer-test data and were compared on the basis of Akaike Information Criteria estimates of posterior model probability. Models included analytical and numerical solutions. Analytical models provided estimates of bulk-scale apparent diffusivities at the scale of tens of meters. Numerical models provided information on local-scale diffusivities and feasible lithological features producing the observed tracer breakthrough curves. The combined approaches indicate significant anisotropy of bulk-scale diffusivity, likely associated with high-diffusivity layers. Both approaches indicated that diffusivities in some intervals were greater than expected from standard models relating porosity to diffusivity. High apparent diffusivities and anisotropic diffusivity structures were consistent with previous observations at the study site of rapid lateral transport and limited vertical spreading of gas-phase contaminants. Additional processes such as advective oscillations may be involved. These results indicate that gases in deep, layered unsaturated zone sediments can spread laterally more quickly, and produce higher peak concentrations, than predicted by homogeneous, isotropic diffusion models.

Interstellar H3+

PubMed Central

Oka, Takeshi

2006-01-01

Protonated molecular hydrogen, H3+, is the simplest polyatomic molecule. It is the most abundantly produced interstellar molecule, next only to H2, although its steady state concentration is low because of its extremely high chemical reactivity. H3+ is a strong acid (proton donor) and initiates chains of ion-molecule reactions in interstellar space thus leading to formation of complex molecules. Here, I summarize the understandings on this fundamental species in interstellar space obtained from our infrared observations since its discovery in 1996 and discuss the recent observations and analyses of H3+ in the Central Molecular Zone near the Galatic center that led to a revelation of a vast amount of warm and diffuse gas existing in the region. PMID:16894171

Fuel cell membrane humidification

DOEpatents

Wilson, Mahlon S.

1999-01-01

A polymer electrolyte membrane fuel cell assembly has an anode side and a cathode side separated by the membrane and generating electrical current by electrochemical reactions between a fuel gas and an oxidant. The anode side comprises a hydrophobic gas diffusion backing contacting one side of the membrane and having hydrophilic areas therein for providing liquid water directly to the one side of the membrane through the hydrophilic areas of the gas diffusion backing. In a preferred embodiment, the hydrophilic areas of the gas diffusion backing are formed by sewing a hydrophilic thread through the backing. Liquid water is distributed over the gas diffusion backing in distribution channels that are separate from the fuel distribution channels.

METAL DIFFUSION IN SMOOTHED PARTICLE HYDRODYNAMICS SIMULATIONS OF DWARF GALAXIES

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

Williamson, David; Martel, Hugo; Kawata, Daisuke, E-mail: david-john.williamson.1@ulaval.ca

2016-05-10

We perform a series of smoothed particle hydrodynamics simulations of isolated dwarf galaxies to compare different metal mixing models. In particular, we examine the role of diffusion in the production of enriched outflows and in determining the metallicity distributions of gas and stars. We investigate different diffusion strengths by changing the pre-factor of the diffusion coefficient, by varying how the diffusion coefficient is calculated from the local velocity distribution, and by varying whether the speed of sound is included as a velocity term. Stronger diffusion produces a tighter [O/Fe]–[Fe/H] distribution in the gas and cuts off the gas metallicity distributionmore » function at lower metallicities. Diffusion suppresses the formation of low-metallicity stars, even with weak diffusion, and also strips metals from enriched outflows. This produces a remarkably tight correlation between “metal mass-loading” (mean metal outflow rate divided by mean metal production rate) and the strength of diffusion, even when the diffusion coefficient is calculated in different ways. The effectiveness of outflows at removing metals from dwarf galaxies and the metal distribution of the gas is thus dependent on the strength of diffusion. By contrast, we show that the metallicities of stars are not strongly dependent on the strength of diffusion, provided that some diffusion is present.« less

Effective diffusion coefficients of gas mixture in heavy oil under constant-pressure conditions

NASA Astrophysics Data System (ADS)

Li, Huazhou Andy; Sun, Huijuan; Yang, Daoyong

2017-05-01

We develop a method to determine the effective diffusion coefficient for each individual component of a gas mixture in a non-volatile liquid (e.g., heavy oil) at high pressures with compositional analysis. Theoretically, a multi-component one-way diffusion model is coupled with the volume-translated Peng-Robinson equation of state to quantify the mass transfer between gas and liquid (e.g., heavy oil). Experimentally, the diffusion tests have been conducted with a PVT setup for one pure CO2-heavy oil system and one C3H8-CO2-heavy oil system under constant temperature and pressure, respectively. Both the gas-phase volume and liquid-phase swelling effect are simultaneously recorded during the measurement. As for the C3H8-CO2-heavy oil system, the gas chromatography method is employed to measure compositions of the gas phase at the beginning and end of the diffusion measurement, respectively. The effective diffusion coefficients are then determined by minimizing the discrepancy between the measured and calculated gas-phase composition at the end of diffusion measurement. The newly developed technique can quantify the contributions of each component of mixture to the bulk mass transfer from gas into liquid. The effective diffusion coefficient of C3H8 in the C3H8-CO2 mixture at 3945 ± 20 kPa and 293.85 K, i.e., 18.19 × 10^{ - 10} {{m}}^{ 2} / {{s}}, is found to be much higher than CO2 at 3950 ± 18 kPa and 293.85 K, i.e., 8.68 × 10^{ - 10} {{m}}^{ 2} / {{s}}. In comparison with pure CO2, the presence of C3H8 in the C3H8-CO2 mixture contributes to a faster diffusion of CO2 from the gas phase into heavy oil and consequently a larger swelling factor of heavy oil.

Molecular dynamics simulation of diffusion of gases in a carbon-nanotube-polymer composite

NASA Astrophysics Data System (ADS)

Lim, Seong Y.; Sahimi, Muhammad; Tsotsis, Theodore T.; Kim, Nayong

2007-07-01

Extensive molecular dynamics (MD) simulations were carried out to compute the solubilities and self-diffusivities of CO2 and CH4 in amorphous polyetherimide (PEI) and mixed-matrix PEI generated by inserting single-walled carbon nanotubes into the polymer. Atomistic models of PEI and its composites were generated using energy minimizations, MD simulations, and the polymer-consistent force field. Two types of polymer composite were generated by inserting (7,0) and (12,0) zigzag carbon nanotubes into the PEI structure. The morphologies of PEI and its composites were characterized by their densities, radial distribution functions, and the accessible free volumes, which were computed with probe molecules of different sizes. The distributions of the cavity volumes were computed using the Voronoi tessellation method. The computed self-diffusivities of the gases in the polymer composites are much larger than those in pure PEI. We find, however, that the increase is not due to diffusion of the gases through the nanotubes which have smooth energy surfaces and, therefore, provide fast transport paths. Instead, the MD simulations indicate a squeezing effect of the nanotubes on the polymer matrix that changes the composite polymers’ free-volume distributions and makes them more sharply peaked. The presence of nanotubes also creates several cavities with large volumes that give rise to larger diffusivities in the polymer composites. This effect is due to the repulsive interactions between the polymer and the nanotubes. The solubilities of the gases in the polymer composites are also larger than those in pure PEI, hence indicating larger gas permeabilities for mixed-matrix PEI than PEI itself.

Modelling of noble anaesthetic gases and high hydrostatic pressure effects in lipid bilayers

DOE PAGES

Moskovitz, Yevgeny; Yang, Hui

2015-01-08

Our objective was to study molecular processes that might be responsible for inert gas narcosis and high-pressure nervous syndrome. The classical molecular dynamics trajectories (200 ns-long) of dioleoylphosphatidylcholine (DOPC) bilayers simulated by the Berger force field were evaluated for water and the atomic distribution of noble gases around DOPC molecules at a pressure range of 1 - 1000 bar and temperature of 310 Kelvin. Xenon and argon have been tested as model gases for general anesthetics, and neon has been investigated for distortions that are potentially responsible for neurological tremor at hyperbaric conditions. The analysis of stacked radial pair distributionmore » functions of DOPC headgroup atoms revealed the explicit solvation potential of gas molecules, which correlates with their dimensions. The orientational dynamics of water molecules at the biomolecular interface should be considered as an influential factor; while excessive solvation effects appearing in the lumen of membrane-embedded ion channels could be a possible cause of inert gas narcosis. All the noble gases tested exhibit similar patterns of the order parameter for both DOPC acyl chains, which is opposite to the patterns found for the order parameter curve at high hydrostatic pressures in intact bilayers. This finding supports the ‘critical volume’ hypothesis of anesthesia pressure reversal. The irregular lipid headgroup-water boundary observed in DOPC bilayers saturated with neon in the pressure range of 1 - 100 bar could be associated with the possible manifestation of neurological tremor at the atomic scale. The non-immobilizer neon also demonstrated the highest momentum impact on the normal component of the DOPC diffusion coefficient representing monolayers undulations rate, which indicates enhanced diffusivity, rather than atom size, as the key factor.« less

Unifying diffusion and seepage for nonlinear gas transport in multiscale porous media

NASA Astrophysics Data System (ADS)

Song, Hongqing; Wang, Yuhe; Wang, Jiulong; Li, Zhengyi

2016-09-01

We unify the diffusion and seepage process for nonlinear gas transport in multiscale porous media via a proposed new general transport equation. A coherent theoretical derivation indicates the wall-molecule and molecule-molecule collisions drive the Knudsen and collective diffusive fluxes, and constitute the system pressure across the porous media. A new terminology, nominal diffusion coefficient can summarize Knudsen and collective diffusion coefficients. Physical and numerical experiments show the support of the new formulation and provide approaches to obtain the diffusion coefficient and permeability simultaneously. This work has important implication for natural gas extraction and greenhouse gases sequestration in geological formations.

Galactic gamma-ray observations and galactic structure

NASA Technical Reports Server (NTRS)

Stecker, F. W.

1975-01-01

Recent observations of gamma-rays originating in the galactic disk together with radio observations, support an emerging picture of the overall structure of our galaxy with higher interstellar gas densities and star formation rates in a region which corresponds to that of the inner arms. The emerging picture is one where molecular clouds make up the dominant constituent of the interstellar gas in the inner galaxy and play a key role in accounting for the gamma-rays and phenomena associated with the production of young stars and other population 1 objects. In this picture, cosmic rays are associated with supernovae and are primarily of galactic origin. These newly observed phenomena can be understood as consequences of the density wave theories of spiral structure. Based on these new developments, the suggestion is made that a new galactic population class, Population O, be added to the standard Populations 1 and 2 in order to recognize important differences in dynamics and distribution between diffuse galactic H1 and interstellar molecular clouds.

A Model for Atomic and Molecular Interstellar Gas: The Meudon PDR Code

NASA Astrophysics Data System (ADS)

Le Petit, Franck; Nehmé, Cyrine; Le Bourlot, Jacques; Roueff, Evelyne

2006-06-01

We present the revised ``Meudon'' model of photon-dominated region (PDR) code, available on the Web under the GNU Public License. General organization of the code is described down to a level that should allow most observers to use it as an interpretation tool with minimal help from our part. Two grids of models, one for low-excitation diffuse clouds and one for dense highly illuminated clouds, are discussed, and some new results on PDR modelization highlighted.

Computational Investigation of Combustion Dynamics in a Lean-Direct Injection Gas Turbine Combustor

DTIC Science & Technology

2012-11-01

variable vector which includes turbulence kinetic energy and specific dissipation, k and w; In the viscous flux, D is the molecular diffusion coefficient...for the liquid particle. This equation assumes the uniform temperature inside the liquid particle. The source term consist of the net sensible ...Spray Characteristics on Diesel Engine Combustion and Emission, SAE 980131, 1998 24 Fu, Y., “Aerodynamics and Combustion of Axial Swirlers,” Ph . D. dissertation from the University of Cincinnati, 2008.

Numerical and experimental study of the effects of the electrical resistance and diffusivity under clamping pressure on the performance of a metallic gas-diffusion layer in polymer electrolyte fuel cells

NASA Astrophysics Data System (ADS)

Tanaka, Shiro; Bradfield, Warwick W.; Legrand, Cloe; Malan, Arnaud G.

2016-10-01

The performance of a perforated metal-sheet gas-diffusion layer incorporated with a microporous layer in a fuel cell is evaluated with fine-pitch channel/land designs for the gas flow field on a bipolar plate. The combination of metal-sheet gas-diffusion layer and microporous layer exhibits significant performance without a large flooding effect. When comparing the performance with wider and narrower land cases, the land width affects the performance. To investigate the roles of the microporous layer, land width, etc. in the fuel cell with the metal-sheet gas-diffusion layer, a single-phase, isothermal, and multi-physics simulation is developed and coupled with electrical, mechanical, electrochemical and fluid dynamics factors. The simulated current-voltage performance is then compared to the experimentally measure performance. These are shown to be in good agreement apart for very high current-density cases i.e. greater than 1.5 A cm-2. This is due the flooding effect predominantly appearing. It is further demonstrated that the microporous layer serves as the key component in facilitating gas diffusion and for preventing flooding. Furthermore, the pressure is found to have a strong impact on the performance, affecting the gas diffusion and electric resistance around the microporous layer.

CHANGE OF MAGNETIC FIELD-GAS ALIGNMENT AT THE GRAVITY-DRIVEN ALFVÉNIC TRANSITION IN MOLECULAR CLOUDS: IMPLICATIONS FOR DUST POLARIZATION OBSERVATIONS

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

Chen, Che-Yu; King, Patrick K.; Li, Zhi-Yun

Diffuse striations in molecular clouds are preferentially aligned with local magnetic fields, whereas dense filaments tend to be perpendicular to them. When and why this transition occurs remain uncertain. To explore the physics behind this transition, we compute the histogram of relative orientation (HRO) between the density gradient and the magnetic field in three-dimensional magnetohydrodynamic (MHD) simulations of prestellar core formation in shock-compressed regions within giant molecular clouds. We find that, in the magnetically dominated (sub-Alfvénic) post-shock region, the gas structure is preferentially aligned with the local magnetic field. For overdense sub-regions with super-Alfvénic gas, their elongation becomes preferentially perpendicularmore » to the local magnetic field. The transition occurs when self-gravitating gas gains enough kinetic energy from the gravitational acceleration to overcome the magnetic support against the cross-field contraction, which results in a power-law increase of the field strength with density. Similar results can be drawn from HROs in projected two-dimensional maps with integrated column densities and synthetic polarized dust emission. We quantitatively analyze our simulated polarization properties, and interpret the reduced polarization fraction at high column densities as the result of increased distortion of magnetic field directions in trans- or super-Alfvénic gas. Furthermore, we introduce measures of the inclination and tangledness of the magnetic field along the line of sight as the controlling factors of the polarization fraction. Observations of the polarization fraction and angle dispersion can therefore be utilized in studying local magnetic field morphology in star-forming regions.« less

First-principles study of fission gas incorporation and migration in zirconium nitride

DOE PAGES

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

2017-03-24

To evaluate the effectiveness of ZrN as a diffusion barrier against fission gases, we investigate in this paper the incorporation and migration of fission gas atoms, with a focus on Xe, in ZrN by first-principles calculations. The formations of point defects in ZrN, including vacancies, interstitials, divacancies, Frenkel pairs, and Schottky defects, are first studied. Among all the defects, the Schottky defect with two vacancies as first nearest neighbor is predicted to be the most favorable incorporation site for fission gas Xe in ZrN. The migration of Xe gas atom in ZrN is investigated through two diffusion mechanisms, i.e., interstitialmore » and vacancy-assisted diffusions. The migration barrier of Xe gas atom through the intrinsic interstitials in ZrN is considerably lower than that through vacancies. Finally, therefore, at low temperatures fission gas Xe atoms diffuse mainly through interstitials in single crystal ZrN, whereas at high temperatures Xe may diffuse in ZrN assisted by vacancies.« less

Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water.

PubMed

Fredon, A; Cuppen, H M

2018-02-21

Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry where the interstellar grains act as a meeting place and absorbing energy. Here we present the results of thousands of molecular dynamics simulations to quantify the outcome of an energy dissipation process. Admolecules on top of an amorphous solid water surface have been given translational energy between 0.5 and 5 eV. Three different surface species are considered, CO 2 , H 2 O and CH 4 , spanning a range in binding energies, number of internal degrees of freedom and molecular weight. The results are compared against a previous study using a crystalline water ice surface. Possible outcomes of a dissipation process are adsorption - possibly after long-range diffusion-, desorption and desorption of a surface molecule. The three admolecules were found to bind at different locations on the surface, particularly in terms of height. Water preferably binds on top of the surface, whereas methane fills the nanopores on the surface. This has direct consequences for desorption, travelled distance, and kick-out probabilities. The admolecules are found to frequently travel several tens of angstroms before stabilizing on a binding site, allowing follow-up reactions en route. We present kick-out probabilities and we have been able to quantify the desorption probability which depends on the binding energy of the species, the translational excitation, and a factor that accounts for difference in binding site height. We provide expressions that can be incorporated in astrochemical models to predict grain surface formation and return into the gas phase of these products.

Conductive polymer layers to limit transfer of fuel reactants to catalysts of fuel cells to reduce reactant crossover

DOEpatents

Stanis, Ronald J.; Lambert, Timothy N.

2016-12-06

An apparatus of an aspect includes a fuel cell catalyst layer. The fuel cell catalyst layer is operable to catalyze a reaction involving a fuel reactant. A fuel cell gas diffusion layer is coupled with the fuel cell catalyst layer. The fuel cell gas diffusion layer includes a porous electrically conductive material. The porous electrically conductive material is operable to allow the fuel reactant to transfer through the fuel cell gas diffusion layer to reach the fuel cell catalyst layer. The porous electrically conductive material is also operable to conduct electrons associated with the reaction through the fuel cell gas diffusion layer. An electrically conductive polymer material is coupled with the fuel cell gas diffusion layer. The electrically conductive polymer material is operable to limit transfer of the fuel reactant to the fuel cell catalyst layer.

A Study on the Characteristics of Design Variables for IRSS Diffuser

NASA Astrophysics Data System (ADS)

Cho, Yong-Jin; Ko, Dae-Eun

2017-11-01

In modern naval ships, infrared signature suppression systems (IRSS) are installed to decrease the temperature of waste gas generated in propulsion engine and the metallic surface temperature of heated exhaust pipes. Generally, IRSS is composed of eductor, mixing tube, and diffuser. Diffuser serves to reduce the temperature by creating an air film using the pressure difference between internal gas and external air. In this study, design variables were selected by analyzing the diffuser and the characteristics of design variables that affect the performance of diffuser were examined using Taguchi experiment method. For the diffuser performance analysis, a heat flow analysis technique established in previous research was used. The IRSS performance evaluation was carried out based on the average area value of the metal surface temperature and the temperature of the exhaust gas at the outlet of the diffuser, which are variables directly related to the intensity of infrared signature in naval ships. It was verified that the exhaust gas temperature is greatly affected by changes in the diameter of the diffuser outlet, and the metal surface temperature of diffuser is greatly affected by changes in the number of diffuser rings.

Effect of air turbulence on gas transport in soil; comparison of approaches

NASA Astrophysics Data System (ADS)

Pourbakhtiar, Alireza; Papadikis, Konstantinos; Poulsen, Tjalfe; Bridge, Jonathan; Wilkinson, Stephen

2017-04-01

Greenhouse gases are playing the key role in global warming. Soil is a source of greenhouse gases such as methane (CH4). Radon (Rn) which is a radioactive gas can emit form subsurface into the atmosphere and leads to health concerns in urban areas. Temperature, humidity, air pressure and vegetation of soil can affect gas emissions inside soil (Oertel et al., 2016). It's shown in many cases that wind induced fluctuations is an important factor in transport of gas through soil and other porous media. An example is: landfill gas emissions (Poulsen et al., 2001). We applied an experimental equipment for measuring controlled air turbulence on gas transport in soil in relation to the depth of sample. Two approaches for measurement of effect of wind turbulence on gas transport were applied and compared. Experiments were carried out with diffusion of CO2 and air as tracer gases with average vertical wind speeds of 0 to 0.83 m s-1. In approach A, Six different sample thicknesses from 5 to 30 cm were selected and total of 4 different wind conditions with different speed and fluctuations were applied. In approach B, a sample with constant depth was used. Five oxygen sensors were places inside sample at different depths. Total of 111 experiments were carried out. Gas transport is described by advection-dispersion equation. Gas transport is quantified as a dispersion coefficient. Oxygen breakthrough curves as a function of distance to the surface of the sample exposed to wind were derived numerically with an explicit forward time, central space finite-difference based model to evaluate gas transport. We showed that wind turbulence-induced fluctuations is an important factor in gas transport that can increase gas transport with average of 45 times more than molecular diffusion under zero wind condition. Comparison of two strategies for experiments, indicated that, constant deep samples (Approach B) are more reliable for measurement of gas transport under influence of wind turbulence. They are more similar to natural conditions and also the lower layers of soil are affecting the diffusion and dispersion coefficients of soil in the upper layers. Power spectrum density is calculated for all the all wind conditions to determine strength vibration of all the wind speeds and its relation to gas transport. Differential pressure for different wind conditions are measured at two sides of samples. References Oertel, C., Matschullat, J., Zurba, K., Zimmermann, F. & Erasmi, S. 2016. Greenhouse gas emissions from soils—A review. Chemie der Erde - Geochemistry, 76, 327-352. Poulsen, T.G., Christophersen, M., Moldrup, P. & Kjeldsen, P. 2001. Modeling lateral gas transport in soil adjacent to old landfill. Journal of Environmental Engineering (ASCE), 127, 145-153.

Ternary gas mixture for diffuse discharge switch

DOEpatents

Christophorou, Loucas G.; Hunter, Scott R.

1988-01-01

A new diffuse discharge gas switch wherein a mixture of gases is used to take advantage of desirable properties of the respective gases. There is a conducting gas, an insulating gas, and a third gas that has low ionization energy resulting in a net increase in the number of electrons available to produce a current.

Experimental dissection of oxygen transport resistance in the components of a polymer electrolyte membrane fuel cell

NASA Astrophysics Data System (ADS)

Oh, Hwanyeong; Lee, Yoo il; Lee, Guesang; Min, Kyoungdoug; Yi, Jung S.

2017-03-01

Oxygen transport resistance is a major obstacle for obtaining high performance in a polymer electrolyte membrane fuel cell (PEMFC). To distinguish the major components that inhibit oxygen transport, an experimental method is established to dissect the oxygen transport resistance of the components of the PEMFC, such as the substrate, micro-porous layer (MPL), catalyst layer, and ionomer film. The Knudsen numbers are calculated to determine the types of diffusion mechanisms at each layer by measuring the pore sizes with either mercury porosimetry or BET analysis. At the under-saturated condition where condensation is mostly absent, the molecular diffusion resistance is dissected by changing the type of inert gas, and ionomer film permeation is separated by varying the inlet gas humidity. Moreover, the presence of the MPL and the variability of the substrate thickness allow the oxygen transport resistance at each component of a PEMFC to be dissected. At a low relative humidity of 50% and lower, an ionomer film had the largest resistance, while the contribution of the MPL was largest for the other humidification conditions.

Irradiation of FeS: Implications for the Lifecycle of Sulfur in the Interstellar Medium and Presolar FeS Grains

NASA Technical Reports Server (NTRS)

Keller, Lindsay P.; Loeffler, M. J.; Christoffersen, R.; Dukes, C.; Rahman, Z.; Baragiola, R.

2010-01-01

Fe(Ni) sulfides are ubiquitous in chondritic meteorites and cometary samples where they are the dominant host of sulfur. Despite their abundance in these early solar system materials, their presence in interstellar and circumstellar environments is poorly understood. Fe-sulfides have been reported from astronomical observations of pre- and post-main sequence stars [1, 2] and occur as inclusions in bonafide circumstellar silicate grains [3, 4]. In cold, dense molecular cloud (MC) environments, sulfur is highly depleted from the gas phase [e.g. 5], yet observations of sulfur-bearing molecules in dense cores find a total abundance that is only a small fraction of the sulfur seen in diffuse regions [6], therefore the bulk of the depletion must reside in an abundant unobserved phase. In stark contrast, sulfur is essentially undepleted from the gas phase in the diffuse interstellar medium (ISM) [7-9], indicating that little sulfur is incorporated into solid grains in this environment. This is a rather puzzling observation unless Fe-sulfides are not produced in significant quantities in stellar outflows, or their lifetime in the ISM is very short due to rapid destruction. The main destruction mechanism is sputtering due to supernova shocks in the warm, diffuse ISM [10]. This process involves the reduction of Fe-sulfide with the production of Fe metal as a by-product and returning S to the gas phase. In order to test this hypothesis, we irradiated FeS and analyzed the resulting material using X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM).

A Simple and Accurate Network for Hydrogen and Carbon Chemistry in the Interstellar Medium

NASA Astrophysics Data System (ADS)

Gong, Munan; Ostriker, Eve C.; Wolfire, Mark G.

2017-07-01

Chemistry plays an important role in the interstellar medium (ISM), regulating the heating and cooling of the gas and determining abundances of molecular species that trace gas properties in observations. Although solving the time-dependent equations is necessary for accurate abundances and temperature in the dynamic ISM, a full chemical network is too computationally expensive to incorporate into numerical simulations. In this paper, we propose a new simplified chemical network for hydrogen and carbon chemistry in the atomic and molecular ISM. We compare results from our chemical network in detail with results from a full photodissociation region (PDR) code, and also with the Nelson & Langer (NL99) network previously adopted in the simulation literature. We show that our chemical network gives similar results to the PDR code in the equilibrium abundances of all species over a wide range of densities, temperature, and metallicities, whereas the NL99 network shows significant disagreement. Applying our network to 1D models, we find that the CO-dominated regime delimits the coldest gas and that the corresponding temperature tracks the cosmic-ray ionization rate in molecular clouds. We provide a simple fit for the locus of CO-dominated regions as a function of gas density and column. We also compare with observations of diffuse and translucent clouds. We find that the CO, {{CH}}x, and {{OH}}x abundances are consistent with equilibrium predictions for densities n=100{--}1000 {{cm}}-3, but the predicted equilibrium C abundance is higher than that seen in observations, signaling the potential importance of non-equilibrium/dynamical effects.

Diffuse Cosmic Rays Shining in the Galactic Center: A Novel Interpretation of H.E.S.S. and Fermi-LAT γ-Ray Data.

PubMed

Gaggero, D; Grasso, D; Marinelli, A; Taoso, M; Urbano, A

2017-07-21

We present a novel interpretation of the γ-ray diffuse emission measured by Fermi-LAT and H.E.S.S. in the Galactic center (GC) region and the Galactic ridge (GR). In the first part we perform a data-driven analysis based on PASS8 Fermi-LAT data: We extend down to a few GeV the spectra measured by H.E.S.S. and infer the primary cosmic-ray (CR) radial distribution between 0.1 and 3 TeV. In the second part we adopt a CR transport model based on a position-dependent diffusion coefficient. Such behavior reproduces the radial dependence of the CR spectral index recently inferred from the Fermi-LAT observations. We find that the bulk of the GR emission can be naturally explained by the interaction of the diffuse steady-state Galactic CR sea with the gas present in the central molecular zone. Although we confirm the presence of a residual radial-dependent emission associated with a central source, the relevance of the large-scale diffuse component prevents to claim a solid evidence of GC pevatrons.

Transport of volatile organic compounds across the capillary fringe

USGS Publications Warehouse

McCarthy, Kathleen A.; Johnson, Richard L.

1993-01-01

Physical experiments were conducted to investigate the transport of a dissolved volatile organic compound (trichloroethylene, TCE) from shallow groundwater to the unsaturated zone under a variety of conditions including changes in the soil moisture profile and water table position. Experimental data indicated that at moderate groundwater velocities (0.1 m/d), vertical mechanical dispersion was negligible and molecular diffusion was the dominant vertical transport mechanism. Under these conditions, TCE concentrations decreased nearly 3 orders of magnitude across the capillary fringe and soil gas concentrations remained low relative to those of underlying groundwater. Data collected during a water table drop showed a short-term increase in concentrations throughout most of the unsaturated zone, but these concentrations quickly declined and approached initial values after the water table was returned to its original level. In the deep part of the unsaturated zone, the water table drop resulted in a long-term decrease in concentrations, illustrating the effects of hysteresis in the soil moisture profile. A two-dimensional random walk advection-diffusion model was developed to simulate the experimental conditions, and numerical simulations agreed well with experimental data. A simpler, one-dimensional finite-difference diffusion-dispersion model was also developed. One-dimensional simulations based on molecular diffusion also agreed well with experimental data. Simulations which incorporated mechanical dispersion tended to overestimate flux across the capillary fringe. Good agreement between the one- and two-dimensional models suggested that a simple, one-dimensional approximation of vertical transport across the capillary fringe can be useful when conditions are appropriate.

Structural Measurements from Images of Noble Gas Diffusion

NASA Astrophysics Data System (ADS)

Cadman, Robert V.; Kadlecek, Stephen J.; Emami, Kiarash; MacDuffie Woodburn, John; Vahdat, Vahid; Ishii, Masaru; Rizi, Rahim R.

2009-03-01

Magnetic resonance imaging of externally polarized noble gases such as ^3He has been used for pulmonary imaging for more than a decade. Because gas diffusion is impeded by the alveoli, the diffusion coefficient of gas in the lung, measured on a time scale of milliseconds, is reduced compared to that of the same gas mixture in the absence of restrictions. When the alveolar walls decay, as in emphysema, diffusivity in the lung increases. In this paper, the relationship between diffusion measurements and the size of the restricting structures will be discussed. The simple case of diffusion in an impermeable cylinder, a structure similar to the upper respiratory airways in mammals, has been studied. A procedure will be presented by which airways of order 2 mm in diameter may be accurately measured; demonstration experiments with plastic tubes will also be presented. The additional developments needed before this technique becomes practical will be briefly discussed.

A consistent transported PDF model for treating differential molecular diffusion

NASA Astrophysics Data System (ADS)

Wang, Haifeng; Zhang, Pei

2016-11-01

Differential molecular diffusion is a fundamentally significant phenomenon in all multi-component turbulent reacting or non-reacting flows caused by the different rates of molecular diffusion of energy and species concentrations. In the transported probability density function (PDF) method, the differential molecular diffusion can be treated by using a mean drift model developed by McDermott and Pope. This model correctly accounts for the differential molecular diffusion in the scalar mean transport and yields a correct DNS limit of the scalar variance production. The model, however, misses the molecular diffusion term in the scalar variance transport equation, which yields an inconsistent prediction of the scalar variance in the transported PDF method. In this work, a new model is introduced to remedy this problem that can yield a consistent scalar variance prediction. The model formulation along with its numerical implementation is discussed, and the model validation is conducted in a turbulent mixing layer problem.

Macro and micro analysis of small molecule diffusion in amorphous polymers

NASA Astrophysics Data System (ADS)

Putta, Santosh Krishna

In this study, both macroscopic and microscopic numerical techniques have been explored, to model and understand the diffusion behavior of small molecules in amorphous polymers, which very often do not follow the classical Fickian law. It was attempted to understand the influence of various aspects of the molecular structure of a polymer on its macroscopic diffusion behavior. At the macroscopic level, a hybrid finite-element/finite-difference model is developed to implement the coupled diffusion and deformation constitutive equations. A viscoelasticity theory, combined with time-freevolume superposition is used to model the deformation processes. A freevolume-based model is used to model the diffusion processes. The freevolume in the polymer is used as a coupling factor between the deformation and the diffusion processes. The model is shown to qualitatively describe some of the typical non-Fickian diffusion behavior in polymers. However, it does not directly involve the microstructure of a polymer. Further, some of the input parameters to the model are difficult to obtain experimentally. A numerical microscopic approach is therefore adopted to study the molecular structure of polymers. A molecular mechanics and dynamics technique combined with a modified Rotational Isomeric State (RIS) approach, is followed to generate the molecular structure for two types of polycarbonates, and, two types of polyacrylates, starting only with their chemical structures. A new efficient 3-D algorithm for Delaunay Tessellation is developed, and, then applied to discretize the molecular structure into Delaunay Tetrahedra. By using the dicretized molecular structure, size, shape, and, connectivity of free-spaces for small molecule diffusion in the above mentioned polymers, are then studied in relation to their diffusion properties. The influence of polymer and side chain flexibility, and diffusant-diffusant and diffusant-polymer molecular interactions, is also discussed with respect to the diffusion properties.

Characterization of Nanoscale Gas Transport in Shale Formations

NASA Astrophysics Data System (ADS)

Chai, D.; Li, X.

2017-12-01

Non-Darcy flow behavior can be commonly observed in nano-sized pores of matrix. Most existing gas flow models characterize non-Darcy flow by empirical or semi-empirical methods without considering the real gas effect. In this paper, a novel layered model with physical meanings is proposed for both ideal and real gas transports in nanopores. It can be further coupled with hydraulic fracturing models and consequently benefit the storage evaluation and production prediction for shale gas recovery. It is hypothesized that a nanotube can be divided into a central circular zone where the viscous flow behavior mainly exists due to dominant intermolecular collisions and an outer annular zone where the Knudsen diffusion mainly exists because of dominant collisions between molecules and the wall. The flux is derived based on integration of two zones by applying the virtual boundary. Subsequently, the model is modified by incorporating slip effect, real gas effect, porosity distribution, and tortuosity. Meanwhile, a multi-objective optimization method (MOP) is applied to assist the validation of analytical model to search fitting parameters which are highly localized and contain significant uncertainties. The apparent permeability is finally derived and analyzed with various impact factors. The developed nanoscale gas transport model is well validated by the flux data collected from both laboratory experiments and molecular simulations over the entire spectrum of flow regimes. It has a decrease of as much as 43.8% in total molar flux when the real gas effect is considered in the model. Such an effect is found to be more significant as pore size shrinks. Knudsen diffusion accounts for more than 60% of the total gas flux when pressure is lower than 0.2 MPa and pore size is smaller than 50 nm. Overall, the apparent permeability is found to decrease with pressure, though it rarely changes when pressure is higher than 5.0 MPa and pore size is larger than 50 nm.

Gas, dust, stars, star formation, and their evolution in M 33 at giant molecular cloud scales

NASA Astrophysics Data System (ADS)

Komugi, Shinya; Miura, Rie E.; Kuno, Nario; Tosaki, Tomoka

2018-06-01

We report on a multi-parameter analysis of giant molecular clouds (GMCs) in the nearby spiral galaxy M 33. A catalog of GMCs identifed in 12CO(J = 3-2) was used to compile associated 12CO(J = 1-0), dust, stellar mass, and star formation rate. Each of the 58 GMCs are categorized by their evolutionary stage. Applying the principal component analysis on these parameters, we construct two principal components, PC1 and PC2, which retain 75% of the information from the original data set. PC1 is interpreted as expressing the total interstellar matter content, and PC2 as the total activity of star formation. Young (< 10 Myr) GMCs occupy a distinct region in the PC1-PC2 plane, with lower interstellar medium (ISM) content and star formation activity compared to intermediate-age and older clouds. Comparison of average cloud properties in different evolutionary stages imply that GMCs may be heated or grow denser and more massive via aggregation of diffuse material in their first ˜ 10 Myr. The PCA also objectively identified a set of tight relations between ISM and star formation. The ratio of the two CO lines is nearly constant, but weakly modulated by massive star formation. Dust is more strongly correlated with the star formation rate than the CO lines, supporting recent findings that dust may trace molecular gas better than CO. Stellar mass contributes weakly to the star formation rate, reminiscent of an extended form of the Schmidt-Kennicutt relation with the molecular gas term substituted by dust.

Hot, metastable hydronium ion in the Galactic centre: formation pumping in X-ray-irradiated gas?

PubMed

Lis, Dariusz C; Schilke, Peter; Bergin, Edwin A; Emprechtinger, Martin

2012-11-13

With a 3.5 m diameter telescope passively cooled to approximately 80 K, and a science payload comprising two direct detection cameras/medium resolution imaging spectrometers (PACS and SPIRE) and a very high spectral resolution heterodyne spectrometer (HIFI), the Herschel Space Observatory is providing extraordinary observational opportunities in the 55-670 μm spectral range. HIFI has opened for the first time to high-resolution spectroscopy the submillimetre band that includes the fundamental rotational transitions of interstellar hydrides, the basic building blocks of astrochemistry. We discuss a recent HIFI discovery of metastable rotational transitions of the hydronium ion (protonated water, H(3)O(+)), with rotational level energies up to 1200 K above the ground state, in absorption towards Sagittarius B2(N) in the Galactic centre. Hydronium is an important molecular ion in the oxygen chemical network. Earlier HIFI observations have indicated a general deficiency of H(3)O(+) in the diffuse gas in the Galactic disc. The presence of hot H(3)O(+) towards Sagittarius B2(N) thus appears to be related to the unique physical conditions in the central molecular zone, manifested, for example, by the widespread presence of abundant H(3)(+). One intriguing theory for the high rotational temperature characterizing the population of the H(3)O(+) metastable levels may be formation pumping in molecular gas irradiated by X-rays emitted by the Galactic centre black hole. Alternatively, the pervasive presence of enhanced turbulence in the central molecular zone may give rise to shocks in the lower-density medium that is exposed to energetic radiation.

Gas, dust, stars, star formation, and their evolution in M 33 at giant molecular cloud scales

NASA Astrophysics Data System (ADS)

Komugi, Shinya; Miura, Rie E.; Kuno, Nario; Tosaki, Tomoka

2018-04-01

We report on a multi-parameter analysis of giant molecular clouds (GMCs) in the nearby spiral galaxy M 33. A catalog of GMCs identifed in 12CO(J = 3-2) was used to compile associated 12CO(J = 1-0), dust, stellar mass, and star formation rate. Each of the 58 GMCs are categorized by their evolutionary stage. Applying the principal component analysis on these parameters, we construct two principal components, PC1 and PC2, which retain 75% of the information from the original data set. PC1 is interpreted as expressing the total interstellar matter content, and PC2 as the total activity of star formation. Young (< 10 Myr) GMCs occupy a distinct region in the PC1-PC2 plane, with lower interstellar medium (ISM) content and star formation activity compared to intermediate-age and older clouds. Comparison of average cloud properties in different evolutionary stages imply that GMCs may be heated or grow denser and more massive via aggregation of diffuse material in their first ˜ 10 Myr. The PCA also objectively identified a set of tight relations between ISM and star formation. The ratio of the two CO lines is nearly constant, but weakly modulated by massive star formation. Dust is more strongly correlated with the star formation rate than the CO lines, supporting recent findings that dust may trace molecular gas better than CO. Stellar mass contributes weakly to the star formation rate, reminiscent of an extended form of the Schmidt-Kennicutt relation with the molecular gas term substituted by dust.

Solute diffusion in liquid metals

NASA Technical Reports Server (NTRS)

Bhat, B. N.

1973-01-01

A gas model of diffusion in liquid metals is presented. In this model, ions of liquid metals are assumed to behave like the molecules in a dense gas. Diffusion coefficient of solute is discussed with reference to its mass, ionic size, and pair potential. The model is applied to the case of solute diffusion in liquid silver. An attempt was made to predict diffusion coefficients of solutes with reasonable accuracy.

A time fractional convection-diffusion equation to model gas transport through heterogeneous soil and gas reservoirs

NASA Astrophysics Data System (ADS)

Chang, Ailian; Sun, HongGuang; Zheng, Chunmiao; Lu, Bingqing; Lu, Chengpeng; Ma, Rui; Zhang, Yong

2018-07-01

Fractional-derivative models have been developed recently to interpret various hydrologic dynamics, such as dissolved contaminant transport in groundwater. However, they have not been applied to quantify other fluid dynamics, such as gas transport through complex geological media. This study reviewed previous gas transport experiments conducted in laboratory columns and real-world oil-gas reservoirs and found that gas dynamics exhibit typical sub-diffusive behavior characterized by heavy late-time tailing in the gas breakthrough curves (BTCs), which cannot be effectively captured by classical transport models. Numerical tests and field applications of the time fractional convection-diffusion equation (fCDE) have shown that the fCDE model can capture the observed gas BTCs including their apparent positive skewness. Sensitivity analysis further revealed that the three parameters used in the fCDE model, including the time index, the convection velocity, and the diffusion coefficient, play different roles in interpreting the delayed gas transport dynamics. In addition, the model comparison and analysis showed that the time fCDE model is efficient in application. Therefore, the time fractional-derivative models can be conveniently extended to quantify gas transport through natural geological media such as complex oil-gas reservoirs.

Derivation of effective fission gas diffusivities in UO2 from lower length scale simulations and implementation of fission gas diffusion models in BISON

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

Andersson, Anders David Ragnar; Pastore, Giovanni; Liu, Xiang-Yang

2014-11-07

This report summarizes the development of new fission gas diffusion models from lower length scale simulations and assessment of these models in terms of annealing experiments and fission gas release simulations using the BISON fuel performance code. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations, continuum models for diffusion of xenon (Xe) in UO 2 were derived for both intrinsic conditions and under irradiation. The importance of the large X eU3O cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequencemore » of its high mobility and stability. These models were implemented in the MARMOT phase field code, which is used to calculate effective Xe diffusivities for various irradiation conditions. The effective diffusivities were used in BISON to calculate fission gas release for a number of test cases. The results are assessed against experimental data and future directions for research are outlined based on the conclusions.« less

Physical re-examination of parameters on a molecular collisions-based diffusion model for diffusivity prediction in polymers.

PubMed

Ohashi, Hidenori; Tamaki, Takanori; Yamaguchi, Takeo

2011-12-29

Molecular collisions, which are the microscopic origin of molecular diffusive motion, are affected by both the molecular surface area and the distance between molecules. Their product can be regarded as the free space around a penetrant molecule defined as the "shell-like free volume" and can be taken as a characteristic of molecular collisions. On the basis of this notion, a new diffusion theory has been developed. The model can predict molecular diffusivity in polymeric systems using only well-defined single-component parameters of molecular volume, molecular surface area, free volume, and pre-exponential factors. By consideration of the physical description of the model, the actual body moved and which neighbor molecules are collided with are the volume and the surface area of the penetrant molecular core. In the present study, a semiempirical quantum chemical calculation was used to calculate both of these parameters. The model and the newly developed parameters offer fairly good predictive ability. © 2011 American Chemical Society

Formaldehyde in the Diffuse Interstellar Cloud MBM40

NASA Astrophysics Data System (ADS)

Joy, Mackenzie; Magnani, Loris A.

2018-06-01

MBM40, a high-latitude molecular cloud, has been extensively studied using different molecular tracers. It appears that MBM40 is composed of a relatively dense, helical filament embedded in a more diffuse substrate of low density molecular gas. In order to study the transition between the two regimes, this project presents the first high-resolution mapping of MBM40 using the 110-111 hyperfine transition of formaldehyde (H2CO) at 4.83 GHz. We used H2CO spectra obtained with the Arecibo telescope more than a decade ago to construct this map. The results can be compared to previous maps made from the CO(1-0) transition to gain further understanding of the structure of the cloud. The intensity of the H2CO emission was compared to the CO emission. Although a correlation exists between the H2CO and CO emissivity, there seems to be a saturation of H2CO line strength for stronger CO emissivity. This is probably a radiative transfer effect of the CO emission. We have also found that the velocity dispersion of H2CO in the lower ridge of the cloud is significantly lower than in the rest of the cloud. This may indicate that this portion of the cloud is a coherent structure (analogous to an eddy) in a turbulent flow.

Cathodic electrocatalyst layer for electrochemical generation of hydrogen peroxide

NASA Technical Reports Server (NTRS)

Tennakoon, Charles L. K. (Inventor); Singh, Waheguru Pal (Inventor); Rhodes, Christopher P. (Inventor); Anderson, Kelvin C. (Inventor)

2011-01-01

A cathodic gas diffusion electrode for the electrochemical production of aqueous hydrogen peroxide solutions. The cathodic gas diffusion electrode comprises an electrically conductive gas diffusion substrate and a cathodic electrocatalyst layer supported on the gas diffusion substrate. A novel cathodic electrocatalyst layer comprises a cathodic electrocatalyst, a substantially water-insoluble quaternary ammonium compound, a fluorocarbon polymer hydrophobic agent and binder, and a perfluoronated sulphonic acid polymer. An electrochemical cell using the novel cathodic electrocatalyst layer has been shown to produce an aqueous solution having between 8 and 14 weight percent hydrogen peroxide. Furthermore, such electrochemical cells have shown stable production of hydrogen peroxide solutions over 1000 hours of operation including numerous system shutdowns.

Classical transport in disordered systems

NASA Astrophysics Data System (ADS)

Papaioannou, Antonios

This thesis reports on the manifestation of structural disorder on molecular transport and it consists of two parts. Part I discusses the relations between classical transport and the underlying structural complexity of the system. Both types of molecular diffusion, namely Gaussian and non- Gaussian are presented and the relevant time regimes are discussed. In addition the concept of structural universality is introduced and connected with the diffusion metrics. One of the most robust techniques for measuring molecular mean square displacements is magnetic resonance. This method requires encoding and subsequently reading out after an experimentally controlled time, a phase φ to the spins using magnetic field gradients. The main limitation for probing short diffusion lengths L(t) ˜ 1micro m with magnetic resonance is the requirement to encode and decode the phase φ in very short time intervals. Therefore, to probe such displacements a special probe was developed equipped with a gradient coil capable of delivering magnetic field gradients of approximately 90 G/cmA . The design of the probe is reported. Part I also includes a discussion of experiments of transport in two qualitatively different disordered phantoms and reports on a direct observation of universality in one-dimension. The results reveal the universal power law scaling of the diffusion coefficient at the long-time regime and illustrate the essence of structural universality by experimentally determining the structure correlation function of the phantoms. In addition, the scaling of the diffusive permeability of the phantoms with respect to the pore size is investigated. Additional work presented includes a detailed study of adsorption of methane gas in Vycor disordered glass. The techniques described in Part I of this thesis are widely used for measuring structural parameters of porous media, such as the surface-to-volume ratio or diffusive permeability. Part II of this thesis discusses the biophysical application of diffusion in disordered systems in the field of bioengineering. Elastin-based bioengineered scaffolds, which are mainly used for tissue and bone regeneration, must be able to deliver nutrients to the native tissue. It is therefore essential to quantitatively assess their structural parameters such as their surface-to-volume ratio and diffusive permeability. Part II focuses on a detailed study of structure and dynamics of elastin, the principle protein component found in tissues and one of the main components for scaffold engineering, using NMR 13C-MAS techniques. Lastly, the second half of Part II, discusses preliminary experiments of diffusion in elastin-based films.

An approach to spin-resolved molecular gas microscopy

NASA Astrophysics Data System (ADS)

Covey, Jacob P.; De Marco, Luigi; Acevedo, Óscar L.; Rey, Ana Maria; Ye, Jun

2018-04-01

Ultracold polar molecules are an ideal platform for studying many-body physics with long-range dipolar interactions. Experiments in this field have progressed enormously, and several groups are pursuing advanced apparatus for manipulation of molecules with electric fields as well as single-atom-resolved in situ detection. Such detection has become ubiquitous for atoms in optical lattices and tweezer arrays, but has yet to be demonstrated for ultracold polar molecules. Here we present a proposal for the implementation of site-resolved microscopy for polar molecules, and specifically discuss a technique for spin-resolved molecular detection. We use numerical simulation of spin dynamics of lattice-confined polar molecules to show how such a scheme would be of utility in a spin-diffusion experiment.

Leakiness of Pinned Neighboring Surface Nanobubbles Induced by Strong Gas-Surface Interaction.

PubMed

Maheshwari, Shantanu; van der Hoef, Martin; Rodrı Guez Rodrı Guez, Javier; Lohse, Detlef

2018-03-27

The stability of two neighboring surface nanobubbles on a chemically heterogeneous surface is studied by molecular dynamics (MD) simulations of binary mixtures consisting of Lennard-Jones (LJ) particles. A diffusion equation-based stability analysis suggests that two nanobubbles sitting next to each other remain stable, provided the contact line is pinned, and that their radii of curvature are equal. However, many experimental observations seem to suggest some long-term kind of ripening or shrinking of the surface nanobubbles. In our MD simulations we find that the growth/dissolution of the nanobubbles can occur due to the transfer of gas particles from one nanobubble to another along the solid substrate. That is, if the interaction between the gas and the solid is strong enough, the solid-liquid interface can allow for the existence of a "tunnel" which connects the liquid-gas interfaces of the two nanobubbles to destabilize the system. The crucial role of the gas-solid interaction energy is a nanoscopic element that hitherto has not been considered in any macroscopic theory of surface nanobubbles and may help to explain experimental observations of the long-term ripening.

Imaging diffuse clouds: bright and dark gas mapped in CO

NASA Astrophysics Data System (ADS)

Liszt, H. S.; Pety, J.

2012-05-01

Aims: We wish to relate the degree scale structure of galactic diffuse clouds to sub-arcsecond atomic and molecular absorption spectra obtained against extragalactic continuum background sources. Methods: We used the ARO 12 m telescope to map J = 1-0 CO emission at 1' resolution over 30' fields around the positions of 11 background sources occulted by 20 molecular absorption line components, of which 11 had CO emission counterparts. We compared maps of CO emission to sub-arcsec atomic and molecular absorption spectra and to the large-scale distribution of interstellar reddening. Results: 1) The same clouds, identified by their velocity, were seen in absorption and emission and atomic and molecular phases, not necessarily in the same direction. Sub-arcsecond absorption spectra are a preview of what is seen in CO emission away from the continuum. 2) The CO emission structure was amorphous in 9 cases, quasi-periodic or wave-like around B0528+134 and tangled and filamentary around BL Lac. 3) Strong emission, typically 4-5 K at EB - V ≤ 0.15 mag and up to 10-12 K at EB - V ≲ 0.3 mag was found, much brighter than toward the background targets. Typical covering factors of individual features at the 1 K km s-1 level were 20%. 4) CO-H2 conversion factors as much as 4-5 times below the mean value N(H2)/WCO = 2 × 1020 H2 cm-2 (K km s-1)-1 are required to explain the luminosity of CO emission at/above the level of 1 K km s-1. Small conversion factors and sharp variability of the conversion factor on arcminute scales are due primarily to CO chemistry and need not represent unresolved variations in reddening or total column density. Conclusions: Like Fermi and Planck we see some gas that is dark in CO and other gas in which CO is overluminous per H2. A standard CO-H2 conversion factor applies overall owing to balance between the luminosities per H2 and surface covering factors of bright and dark CO, but with wide variations between sightlines and across the faces of individual clouds. Based on observations obtained with the ARO Kitt Peak 12 m telescope.Appendices are available in electronic form at http://www.aanda.org

Negative Ion Drift Velocity and Longitudinal Diffusion in Mixtures of Carbon Disulfide and Methane

NASA Technical Reports Server (NTRS)

Dion, Michael P.; Son, S.; Hunter, S. D.; deNolfo, G. A.

2011-01-01

Negative ion drift velocity and longitudinal diffusion has been measured for gas mixtures of carbon disulfide (CS2) and methane (CH4)' Measurements were made as a function of total pressure, CS2 partial pressure and electric field. Constant mobility and thermal-limit longitudinal diffusion is observed for all gas mixtures tested. Gas gain for some of the mixtures is also included.

Convective mixing of air in firn at four polar sites

NASA Astrophysics Data System (ADS)

Kawamura, Kenji; Severinghaus, Jeffrey P.; Ishidoya, Shigeyuki; Sugawara, Satoshi; Hashida, Gen; Motoyama, Hideaki; Fujii, Yoshiyuki; Aoki, Shuji; Nakazawa, Takakiyo

2006-04-01

Air withdrawn from the firn at four polar sites (Dome Fuji, H72 and YM85, Antarctica and North GRIP, Greenland) was measured for δ15N of N 2 and δ18O of O 2 to test for the presence of convective air mixing in the top part of the firn, known as the "convective zone". Understanding the convective zone and its possible relationship to surface conditions is important for constructing accurate ice-core greenhouse gas chronologies and their phasing with respect to climate change. The thickness of the convective zone was inferred from a regression line with barometric slope of the data in the deep firn. It is less than a few meters at H72 and NGRIP, whereas a substantial convective zone is found at Dome Fuji (8.6 ± 2.6 m) and YM85 (14.0 ± 1.8 m). By matching the outputs of a diffusion model to the data, effective eddy diffusivities required to mix the firn air are found. At the surface of Dome Fuji and YM85, these are found to be several times greater than the molecular diffusivity in free air. The crossover from dominance of convection to molecular diffusion takes place at 7 ± 2, 11 ± 2 and 0.5 ± 0.5 m at Dome Fuji, YM85 and NGRIP, respectively. These depths can be used as an alternative definition of the convective zone thickness. The firn permeability at Dome Fuji is expected to be high because of intense firn metamorphism due to the low accumulation rate and large seasonal air temperature variation at the site. The firn layers in the top several meters are exposed to strong temperature gradients for several decades, leading to large firn grains and depth hoar that enhance permeability. The thick convective zone at YM85 is unexpected because the temperature, accumulation rate and near-surface density are comparable to NGRIP. The strong katabatic wind at YM85 is probably responsible for creating the deep convection. The largest convective zone found in this study is still only half of the current inconsistency implied from the deep ice core gas isotopes and firn densification models.

The narrow pulse approximation and long length scale determination in xenon gas diffusion NMR studies of model porous media

NASA Technical Reports Server (NTRS)

Mair, R. W.; Sen, P. N.; Hurlimann, M. D.; Patz, S.; Cory, D. G.; Walsworth, R. L.

2002-01-01

We report a systematic study of xenon gas diffusion NMR in simple model porous media, random packs of mono-sized glass beads, and focus on three specific areas peculiar to gas-phase diffusion. These topics are: (i) diffusion of spins on the order of the pore dimensions during the application of the diffusion encoding gradient pulses in a PGSE experiment (breakdown of the narrow pulse approximation and imperfect background gradient cancellation), (ii) the ability to derive long length scale structural information, and (iii) effects of finite sample size. We find that the time-dependent diffusion coefficient, D(t), of the imbibed xenon gas at short diffusion times in small beads is significantly affected by the gas pressure. In particular, as expected, we find smaller deviations between measured D(t) and theoretical predictions as the gas pressure is increased, resulting from reduced diffusion during the application of the gradient pulse. The deviations are then completely removed when water D(t) is observed in the same samples. The use of gas also allows us to probe D(t) over a wide range of length scales and observe the long time asymptotic limit which is proportional to the inverse tortuosity of the sample, as well as the diffusion distance where this limit takes effect (approximately 1-1.5 bead diameters). The Pade approximation can be used as a reference for expected xenon D(t) data between the short and the long time limits, allowing us to explore deviations from the expected behavior at intermediate times as a result of finite sample size effects. Finally, the application of the Pade interpolation between the long and the short time asymptotic limits yields a fitted length scale (the Pade length), which is found to be approximately 0.13b for all bead packs, where b is the bead diameter. c. 2002 Elsevier Sciences (USA).

The narrow pulse approximation and long length scale determination in xenon gas diffusion NMR studies of model porous media.

PubMed

Mair, R W; Sen, P N; Hürlimann, M D; Patz, S; Cory, D G; Walsworth, R L

2002-06-01

We report a systematic study of xenon gas diffusion NMR in simple model porous media, random packs of mono-sized glass beads, and focus on three specific areas peculiar to gas-phase diffusion. These topics are: (i) diffusion of spins on the order of the pore dimensions during the application of the diffusion encoding gradient pulses in a PGSE experiment (breakdown of the narrow pulse approximation and imperfect background gradient cancellation), (ii) the ability to derive long length scale structural information, and (iii) effects of finite sample size. We find that the time-dependent diffusion coefficient, D(t), of the imbibed xenon gas at short diffusion times in small beads is significantly affected by the gas pressure. In particular, as expected, we find smaller deviations between measured D(t) and theoretical predictions as the gas pressure is increased, resulting from reduced diffusion during the application of the gradient pulse. The deviations are then completely removed when water D(t) is observed in the same samples. The use of gas also allows us to probe D(t) over a wide range of length scales and observe the long time asymptotic limit which is proportional to the inverse tortuosity of the sample, as well as the diffusion distance where this limit takes effect (approximately 1-1.5 bead diameters). The Padé approximation can be used as a reference for expected xenon D(t) data between the short and the long time limits, allowing us to explore deviations from the expected behavior at intermediate times as a result of finite sample size effects. Finally, the application of the Padé interpolation between the long and the short time asymptotic limits yields a fitted length scale (the Padé length), which is found to be approximately 0.13b for all bead packs, where b is the bead diameter. c. 2002 Elsevier Sciences (USA).

Isotope effect of mercury diffusion in air

PubMed Central

Koster van Groos, Paul G.; Esser, Bradley K.; Williams, Ross W.; Hunt, James R.

2014-01-01

Identifying and reducing impacts from mercury sources in the environment remains a considerable challenge and requires process based models to quantify mercury stocks and flows. The stable isotope composition of mercury in environmental samples can help address this challenge by serving as a tracer of specific sources and processes. Mercury isotope variations are small and result only from isotope fractionation during transport, equilibrium, and transformation processes. Because these processes occur in both industrial and environmental settings, knowledge of their associated isotope effects is required to interpret mercury isotope data. To improve the mechanistic modeling of mercury isotope effects during gas phase diffusion, an experimental program tested the applicability of kinetic gas theory. Gas-phase elemental mercury diffusion through small bore needles from finite sources demonstrated mass dependent diffusivities leading to isotope fractionation described by a Rayleigh distillation model. The measured relative atomic diffusivities among mercury isotopes in air are large and in agreement with kinetic gas theory. Mercury diffusion in air offers a reasonable explanation of recent field results reported in the literature. PMID:24364380

Isotope effect of mercury diffusion in air.

PubMed

Koster van Groos, Paul G; Esser, Bradley K; Williams, Ross W; Hunt, James R

2014-01-01

Identifying and reducing impacts from mercury sources in the environment remains a considerable challenge and requires process based models to quantify mercury stocks and flows. The stable isotope composition of mercury in environmental samples can help address this challenge by serving as a tracer of specific sources and processes. Mercury isotope variations are small and result only from isotope fractionation during transport, equilibrium, and transformation processes. Because these processes occur in both industrial and environmental settings, knowledge of their associated isotope effects is required to interpret mercury isotope data. To improve the mechanistic modeling of mercury isotope effects during gas phase diffusion, an experimental program tested the applicability of kinetic gas theory. Gas-phase elemental mercury diffusion through small bore needles from finite sources demonstrated mass dependent diffusivities leading to isotope fractionation described by a Rayleigh distillation model. The measured relative atomic diffusivities among mercury isotopes in air are large and in agreement with kinetic gas theory. Mercury diffusion in air offers a reasonable explanation of recent field results reported in the literature.

The interstellar N2 abundance towards HD 124314 from far-ultraviolet observations.

PubMed

Knauth, David C; Andersson, B-G; McCandliss, Stephan R; Moos, H Warren

2004-06-10

The abundance of interstellar molecular nitrogen (N2) is of considerable importance: models of steady-state gas-phase interstellar chemistry, together with millimetre-wavelength observations of interstellar N2H+ in dense molecular clouds predict that N2 should be the most abundant nitrogen-bearing molecule in the interstellar medium. Previous attempts to detect N2 absorption in the far-ultraviolet or infrared (ice features) have hitherto been unsuccessful. Here we report the detection of interstellar N2 at far-ultraviolet wavelengths towards the moderately reddened star HD 124314 in the constellation of Centaurus. The N2 column density is larger than expected from models of diffuse clouds and significantly smaller than expected for dense molecular clouds. Moreover, the N2 abundance does not explain the observed variations in the abundance of atomic nitrogen (N I) towards high-column-density sightlines, implying that the models of nitrogen chemistry in the interstellar medium are incomplete.

Single-shot diffusion measurement in laser-polarized Gas

NASA Technical Reports Server (NTRS)

Peled, S.; Tseng, C. H.; Sodickson, A. A.; Mair, R. W.; Walsworth, R. L.; Cory, D. G.

1999-01-01

A single-shot pulsed gradient stimulated echo sequence is introduced to address the challenges of diffusion measurements of laser polarized 3He and 129Xe gas. Laser polarization enhances the NMR sensitivity of these noble gases by >10(3), but creates an unstable, nonthermal polarization that is not readily renewable. A new method is presented which permits parallel acquisition of the several measurements required to determine a diffusive attenuation curve. The NMR characterization of a sample's diffusion behavior can be accomplished in a single measurement, using only a single polarization step. As a demonstration, the diffusion coefficient of a sample of laser-polarized 129Xe gas is measured via this method. Copyright 1999 Academic Press.

Fundamental Study of Disposition and Release of Methane in a Shale Gas Reservoir

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

Wang, Yifeng; Xiong, Yongliang; Criscenti, Louise J.

The recent boom in shale gas production through hydrofracturing has reshaped the energy production landscape in the United States. Wellbore production rates vary greatly among the wells within a single field and decline rapidly with time, thus bring up a serious concern with the sustainability of shale gas production. Shale gas production starts with creating a fracture network by injecting a pressurized fluid in a wellbore. The induced fractures are then held open by proppant particles. During production, gas releases from the mudstone matrix, migrates to nearby fractures, and ultimately reaches a production wellbore. Given the relatively high permeability ofmore » the induced fractures, gas release and migration in low-permeability shale matrix is likely to be a limiting step for long-term wellbore production. Therefore, a clear understanding of the underlying mechanisms of methane disposition and release in shale matrix is crucial for the development of new technologies to maximize gas production and recovery. Shale is a natural nanocomposite material with distinct characteristics of nanometer-scale pore sizes, extremely low permeability, high clay contents, significant amounts of organic carbon, and large spatial heterogeneities. Our work has shown that nanopore confinement plays an important role in methane disposition and release in shale matrix. Using molecular simulations, we show that methane release in nanoporous kerogen matrix is characterized by fast release of pressurized free gas (accounting for ~ 30 - 47% recovery) followed by slow release of adsorbed gas as the gas pressure decreases. The first stage is driven by the gas pressure gradient while the second stage is controlled by gas desorption and diffusion. The long-term production decline appears controlled by the second stage of gas release. We further show that diffusion of all methane in nanoporous kerogen behaves differently from the bulk phase, with much smaller diffusion coefficients. The MD simulations also indicate that a significant fraction (3 - 35%) of methane deposited in kerogen can potentially become trapped in isolated nanopores and thus not recoverable. We have successfully established experimental capabilities for measuring gas sorption and desorption on shale and model materials under a wide range of physical and chemical conditions. Both low and high pressure measurements show significant sorption of CH 4 and CO 2 onto clays, implying that methane adsorbed on clay minerals could contribute a significant portion of gas-in-place in an unconventional reservoir. We have also studied the potential impact of the interaction of shale with hydrofracking fluid on gas sorption. We have found that the CH 4-CO 2 sorption capacity for the reacted sample is systematically lower (by a factor of ~2) than that for the unreacted (raw) sample. This difference in sorption capacity may result from a mineralogical or surface chemistry change of the shale sample induced by fluid-rock interaction. Our results shed a new light on mechanistic understanding gas release and production decline in unconventional reservoirs.« less

Coupling between geochemical reactions and multicomponent gas and solute transport in unsaturated media: A reactive transport modeling study

USGS Publications Warehouse

Molins, S.; Mayer, K.U.

2007-01-01

The two‐way coupling that exists between biogeochemical reactions and vadose zone transport processes, in particular gas phase transport, determines the composition of soil gas. To explore these feedback processes quantitatively, multicomponent gas diffusion and advection are implemented into an existing reactive transport model that includes a full suite of geochemical reactions. Multicomponent gas diffusion is described on the basis of the dusty gas model, which accounts for all relevant gas diffusion mechanisms. The simulation of gas attenuation in partially saturated landfill soil covers, methane production, and oxidation in aquifers contaminated by organic compounds (e.g., an oil spill site) and pyrite oxidation in mine tailings demonstrate that both diffusive and advective gas transport can be affected by geochemical reactions. Methane oxidation in landfill covers reduces the existing upward pressure gradient, thereby decreasing the contribution of advective methane emissions to the atmosphere and enhancing the net flux of atmospheric oxygen into the soil column. At an oil spill site, methane oxidation causes a reversal in the direction of gas advection, which results in advective transport toward the zone of oxidation both from the ground surface and the deeper zone of methane production. Both diffusion and advection contribute to supply atmospheric oxygen into the subsurface, and methane emissions to the atmosphere are averted. During pyrite oxidation in mine tailings, pressure reduction in the reaction zone drives advective gas flow into the sediment column, enhancing the oxidation process. In carbonate‐rich mine tailings, calcite dissolution releases carbon dioxide, which partly offsets the pressure reduction caused by O2 consumption.

Proceedings of the 1987 Scientific Conference on Obscuration and Aerosol Research

DTIC Science & Technology

1988-10-01

anodized aluminum plate on the other, is intended to simulate a semi-infinite medium. The mirrors M1 and M2, aperture, and lens L3 collect the light... OXIDATION OF SULFUR DIOXIDE WITH OH RADICAL IN THE PRESENCE OF WATER VAPOUR AND AMMlONIA TO FORM CONDENSATION NUCLEI Patrick M. Nolan and James P. Friend...determined from the relation p pRT Aao 2D,Mf ý_t where temperature, Dg is the gas phase diffusion coefficient, and Mw is the molecular weight of the

Scientists Find X Rays from Stellar Winds That May Play Significant Role in Galactic Evolution

NASA Astrophysics Data System (ADS)

2001-09-01

Colorful star-forming regions that have captivated stargazers since the advent of the telescope 400 years ago contain gas thousands of times more energetic than previously recognized, powered by colliding stellar winds. This multimillion-degree gas radiated as X rays is one of the long-sought sources of energy and elements in the Milky Way galaxy's interstellar medium. A team led by Leisa Townsley, a senior research associate in astronomy and astrophysics at Penn State University, uncovered this wind phenomenon in the Rosette Nebula, a stellar nursery. With the Chandra X-ray Observatory, the team found that the most massive stars in the nebula produce winds that slam into each other, create violent shocks, and infuse the region with 6-million-degree gas. The findings are presented in Washington, D.C., today at a conference entitled "Two Years of Science with Chandra." "A ghostly glow of diffuse X-ray emission pervades the Rosette Nebula and perhaps many other similar star-forming regions throughout the Galaxy," said Townsley. "We now have a new view of the engine lighting the beautiful Rosette Nebula and new evidence for how the interstellar medium may be energized." Townsley and her colleagues created a striking X-ray panorama of the Rosette Molecular Cloud from four images with Chandra's Advanced CCD Imaging Spectrometer. This is a swath of the sky nearly 100 light years across sprayed with hundreds of X-ray-emitting young stars. In one corner of the Rosette Molecular Cloud lies the Rosette Nebula, called an "H II region" because the hydrogen gas there has been stripped of its electrons due to the strong ultraviolet radiation from its young stars. This region, about 5,000 light years away in the constellation Monoceros, the Unicorn, has long been a favorite among amateur astronomers. The wispy, colorful display is visible with small telescopes. The Chandra survey reveals, for the first time, 6-million-degree gas at the center of the Rosette Nebula, occupying a volume of about 3,000 cubic light years. Fueling the fury are a handful of massive type-O and type-B stars at the core of the nebula, the most massive members of a populous "OB association" that also includes hundreds of lower- mass stars. Rosette Nebula Optical/X-ray Composite Press Image and Caption "Until this observation, no one really knew where the energy of the powerful OB stellar winds goes," said Eric Feigelson, professor of astronomy and astrophysics at Penn State and a co-investigator in the study. "Theorists have speculated about this for decades, and we now see with Chandra the heat from the winds slamming into the cooler gas." Earlier X-ray telescopes did not have the resolution to differentiate between point sources and diffuse emission in the Rosette Nebula to the extent that Chandra has. Chandra imaged over 300 individual young stars in the Rosette Nebula, plus hundreds more in the Rosette Molecular Cloud. "We were able to identify the faint, diffuse radiation by subtracting out these point sources and looking at what was left over," explains team member Patrick Broos, a research assistant in astronomy and astrophysics at Penn State. The diffuse emission is not likely to be from supernova remnants left over from exploded stars because the Rosette Nebula is too young to have produced these, according to You- Hua Chu, of the University of Illinois at Urbana-Champaign. Rather, the diffuse emission must be related to the way the stellar winds from OB associations dissipate their energy. Understanding the detailed processes involved will rely on front-line research done in the laboratory on energy transport in very hot gases, according to Thierry Montmerle, of the Centre d'Etudes de Saclay in France. Chu and Montmerle have joined the research team to help interpret the Chandra results. The observations were made with Chandra's Advanced CCD Imaging Spectrometer, which was conceived and developed for NASA by Penn State and Massachusetts Institute of Technology under the leadership of Gordon Garmire, the Evan Pugh Professor of Astronomy and Astrophysics at Penn State.

Anomalous diffusion of brain metabolites evidenced by diffusion-weighted magnetic resonance spectroscopy in vivo

PubMed Central

Marchadour, Charlotte; Brouillet, Emmanuel; Hantraye, Philippe; Lebon, Vincent; Valette, Julien

2012-01-01

Translational displacement of molecules within cells is a key process in cellular biology. Molecular motion potentially depends on many factors, including active transport, cytosol viscosity and molecular crowding, tortuosity resulting from cytoskeleton and organelles, and restriction barriers. However, the relative contribution of these factors to molecular motion in the cytoplasm remains poorly understood. In this work, we designed an original diffusion-weighted magnetic resonance spectroscopy strategy to probe molecular motion at subcellular scales in vivo. This led to the first observation of anomalous diffusion, that is, dependence of the apparent diffusion coefficient (ADC) on the diffusion time, for endogenous intracellular metabolites in the brain. The observed increase of the ADC at short diffusion time yields evidence that metabolite motion is characteristic of hindered random diffusion rather than active transport, for time scales up to the dozen milliseconds. Armed with this knowledge, data modeling based on geometrically constrained diffusion was performed. Results suggest that metabolite diffusion occurs in a low-viscosity cytosol hindered by ∼2-μm structures, which is consistent with known intracellular organization. PMID:22929443

Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes.

PubMed

Malek, Kourosh; Sahimi, Muhammad

2010-01-07

Silicon carbide nanotubes (SiCNTs) are new materials with excellent properties, such as high thermal stability and mechanical strength, which are much improved over those of their carboneous counterparts, namely, carbon nanotubes (CNTs). Gas separation processes at high temperatures and pressures may be improved by developing mixed-matrix membranes that contain SiCNTs. Such nanotubes are also of interest in other important processes, such as hydrogen production and its storage, as well as separation by supercritical adsorption. The structural parameters of the nanotubes, i.e., their diameter, curvature, and chirality, as well as the interaction strength between the gases and the nanotubes' walls, play a fundamental role in efficient use of the SiCNTs in such processes. We employ molecular dynamics simulations in order to examine the adsorption and diffusion of N(2), H(2), CO(2), CH(4), and n-C(4)H(10) in the SiCNTs, as a function of the pressure and the type of the nanotubes, namely, the zigzag, armchair, and chiral tubes. The simulations indicate the strong effect of the nanotubes' chirality and curvature on the pressure dependence of the adsorption isotherms and the self-diffusivities. Detailed comparison is made between the results and those for the CNTs. In particular, we find that the adsorption capacity of the SiCNTs for hydrogen is higher than the CNTs' under the conditions that we have studied.

Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes

NASA Astrophysics Data System (ADS)

Malek, Kourosh; Sahimi, Muhammad

2010-01-01

Silicon carbide nanotubes (SiCNTs) are new materials with excellent properties, such as high thermal stability and mechanical strength, which are much improved over those of their carboneous counterparts, namely, carbon nanotubes (CNTs). Gas separation processes at high temperatures and pressures may be improved by developing mixed-matrix membranes that contain SiCNTs. Such nanotubes are also of interest in other important processes, such as hydrogen production and its storage, as well as separation by supercritical adsorption. The structural parameters of the nanotubes, i.e., their diameter, curvature, and chirality, as well as the interaction strength between the gases and the nanotubes' walls, play a fundamental role in efficient use of the SiCNTs in such processes. We employ molecular dynamics simulations in order to examine the adsorption and diffusion of N2, H2, CO2, CH4, and n-C4H10 in the SiCNTs, as a function of the pressure and the type of the nanotubes, namely, the zigzag, armchair, and chiral tubes. The simulations indicate the strong effect of the nanotubes' chirality and curvature on the pressure dependence of the adsorption isotherms and the self-diffusivities. Detailed comparison is made between the results and those for the CNTs. In particular, we find that the adsorption capacity of the SiCNTs for hydrogen is higher than the CNTs' under the conditions that we have studied.

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.

Predictive Finite Rate Model for Oxygen-Carbon Interactions at High Temperature

NASA Astrophysics Data System (ADS)

Poovathingal, Savio

An oxidation model for carbon surfaces is developed to predict ablation rates for carbon heat shields used in hypersonic vehicles. Unlike existing empirical models, the approach used here was to probe gas-surface interactions individually and then based on an understanding of the relevant fundamental processes, build a predictive model that would be accurate over a wide range of pressures and temperatures, and even microstructures. Initially, molecular dynamics was used to understand the oxidation processes on the surface. The molecular dynamics simulations were compared to molecular beam experiments and good qualitative agreement was observed. The simulations reproduced cylindrical pitting observed in the experiments where oxidation was rapid and primarily occurred around a defect. However, the studies were limited to small systems at low temperatures and could simulate time scales only of the order of nanoseconds. Molecular beam experiments at high surface temperature indicated that a majority of surface reaction products were produced through thermal mechanisms. Since the reactions were thermal, they occurred over long time scales which were computationally prohibitive for molecular dynamics to simulate. The experiments provided detailed dynamical data on the scattering of O, O2, CO, and CO2 and it was found that the data from molecular beam experiments could be used directly to build a model. The data was initially used to deduce surface reaction probabilities at 800 K. The reaction probabilities were then incorporated into the direct simulation Monte Carlo (DSMC) method. Simulations were performed where the microstructure was resolved and dissociated oxygen convected and diffused towards it. For a gas-surface temperature of 800 K, it was found that despite CO being the dominant surface reaction product, a gas-phase reaction forms significant CO2 within the microstructure region. It was also found that surface area did not play any role in concentration of reaction products because the reaction probabilities were in the diffusion dominant regime. The molecular beam data at different surface temperatures was then used to build a finite rate model. Each reaction mechanism and all rate parameters of the new model were determined individually based on the molecular beam data. Despite the experiments being performed at near vacuum conditions, the finite rate model developed using the data could be used at pressures and temperatures relevant to hypersonic conditions. The new model was implemented in a computational fluid dynamics (CFD) solver and flow over a hypersonic vehicle was simulated. The new model predicted similar overall mass loss rates compared to existing models, however, the individual species production rates were completely different. The most notable difference was that the new model (based on molecular beam data) predicts CO as the oxidation reaction product with virtually no CO2 production, whereas existing models predict the exact opposite trend. CO being the dominant oxidation product is consistent with recent high enthalpy wind tunnel experiments. The discovery that measurements taken in molecular beam facilities are able to determine individual reaction mechanisms, including dependence on surface coverage, opens up an entirely new way of constructing ablation models.

ORION’S VEIL: MAGNETIC FIELD STRENGTHS AND OTHER PROPERTIES OF A PDR IN FRONT OF THE TRAPEZIUM CLUSTER

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

Troland, T. H.; Goss, W. M.; Brogan, C. L.

2016-07-01

We present an analysis of physical conditions in the Orion Veil, an atomic photon-dominated region (PDR) that lies just in front (≈2 pc) of the Trapezium stars of Orion. This region offers an unusual opportunity to study the properties of PDRs, including the magnetic field. We have obtained 21 cm H i and 18 cm (1665 and 1667 MHz) OH Zeeman effect data that yield images of the line-of-sight magnetic field strength B {sub los} in atomic and molecular regions of the Veil. We find B {sub los} ≈ −50 to −75 μ G in the atomic gas across muchmore » of the Veil (25″ resolution) and B {sub los} ≈ −350 μ G at one position in the molecular gas (40″ resolution). The Veil has two principal H i velocity components. Magnetic and kinematical data suggest a close connection between these components. They may represent gas on either side of a shock wave preceding a weak-D ionization front. Magnetic fields in the Veil H i components are 3–5 times stronger than they are elsewhere in the interstellar medium where N (H) and n (H) are comparable. The H i components are magnetically subcritical (magnetically dominated), like the cold neutral medium, although they are about 1 dex denser. Comparatively strong fields in the Veil H i components may have resulted from low-turbulence conditions in the diffuse gas that gave rise to OMC-1. Strong fields may also be related to magnetostatic equilibrium that has developed in the Veil since star formation. We also consider the location of the Orion-S molecular core, proposing a location behind the main Orion H{sup +} region.« less

Effects of molecular weight on the diffusion coefficient of aquatic dissolved organic matter and humic substances.

PubMed

Balch, J; Guéguen, C

2015-01-01

In situ measurements of labile metal species using diffusive gradients in thin films (DGT) passive samplers are based on the diffusion rates of individual species. Although most studies have dealt with chemically isolated humic substances, the diffusion of dissolved organic matter (DOM) across the hydrogel is not well understood. In this study, the diffusion coefficient (D) and molecular weight (MW) of 11 aquatic DOM and 4 humic substances (HS) were determined. Natural, unaltered aquatic DOM was capable of diffusing across the diffusive gel membrane with D values ranging from 2.48×10(-6) to 5.31×10(-6) cm(2) s(-1). Humic substances had diffusion coefficient values ranging from 3.48×10(-6) to 6.05×10(-6) cm(2) s(-1), congruent with previous studies. Molecular weight of aquatic DOM and HS samples (∼500-1750 Da) measured using asymmetrical flow field-flow fractionation (AF4) strongly influenced D, with larger molecular weight DOM having lower D values. No noticeable changes in DOM size properties were observed during the diffusion process, suggesting that DOM remains intact following diffusion across the diffusive gel. The influence of molecular weight on DOM mobility will assist in further understanding and development of the DGT technique and the uptake and mobility of contaminants associated with DOM in aquatic environments. Copyright © 2014 Elsevier Ltd. All rights reserved.

Heat flow diagnostics for helicon plasmas.

PubMed

Berisford, Daniel F; Bengtson, Roger D; Raja, Laxminarayan L; Cassady, Leonard D; Chancery, William J

2008-10-01

We present experimental studies of power balance in an argon helicon discharge. An infrared camera measures the heating of the dielectric tube containing a helicon discharge based on measurement of temperature profiles of the tube surface before and after a rf pulse. Using this diagnostic, we have measured surface heating trends at a variety of operating conditions on two helicon systems: the 10 kW VASIMR VX-50 experiment and the University of Texas at Austin 1 kW helicon experiment. Power losses downstream from the antenna are measured using thermocouples and probes. The heating of the dielectric tube increases with decreasing magnetic fields, higher gas flow rates, and higher molecular mass of the gas. These preliminary results suggest that cross-field particle diffusion contributes a significant proportion of the energy flux to the wall.

Characterising the Dense Molecular Gas in Exceptional Local Galaxies

NASA Astrophysics Data System (ADS)

Tunnard, Richard C. A.

2016-08-01

The interferometric facilities now coming online (the Atacama Large Millimetre Array (ALMA) and the NOrthern Extended Millimeter Array (NOEMA)) and those planned for the coming decade (the Next Generation Very Large Array (ngVLA) and the Square Kilometre Array (SKA)) in the radio to sub-millimetre regimes are opening a window to the molecular gas in high-redshift galaxies. However, our understanding of similar galaxies in the local universe is still far from complete and the data analysis techniques and tools needed to interpret the observations in consistent and comparable ways are yet to be developed. I first describe the Monte Carlo Markov Chain (MCMC) script developed to empower a public radiative transfer code. I characterise both the public code and MCMC script, including an exploration of the effect of observing molecular lines at high redshift where the Cosmic Microwave Background (CMB) can provide a significant background, as well as the effect this can have on well-known local correlations. I present two studies of ultraluminous infrared galaxies (ULIRGs) in the local universe making use of literature and collaborator data. In the first of these, NGC6240, I use the wealth of available data and the geometry of the source to develop a multi-phase, multi-species model, finding evidence for a complex medium of hot diffuse and cold dense gas in pressure equilibrium. Next, I study the prototypical ULIRG Arp 220; an extraordinary galaxy rendered especially interesting by the controversy over the power source of the western of the two merger nuclei and its immense luminosity and dust obscuration. Using traditional grid based methods I explore the molecular gas conditions within the nuclei and find evidence for chemical differentiation between the two nuclei, potentially related to the obscured power source. Finally, I investigate the potential evolution of proto-clusters over cosmic time with sub-millimetre observations of 14 radio galaxies, unexpectedly finding little to no evidence for cluster evolution.

Under What Conditions Can Equilibrium Gas-Particle Partitioning Be Expected to Hold in the Atmosphere?

PubMed

Mai, Huajun; Shiraiwa, Manabu; Flagan, Richard C; Seinfeld, John H

2015-10-06

The prevailing treatment of secondary organic aerosol formation in atmospheric models is based on the assumption of instantaneous gas-particle equilibrium for the condensing species, yet compelling experimental evidence indicates that organic aerosols can exhibit the properties of highly viscous, semisolid particles, for which gas-particle equilibrium may be achieved slowly. The approach to gas-particle equilibrium partitioning is controlled by gas-phase diffusion, interfacial transport, and particle-phase diffusion. Here we evaluate the controlling processes and the time scale to achieve gas-particle equilibrium as a function of the volatility of the condensing species, its surface accommodation coefficient, and its particle-phase diffusivity. For particles in the size range of typical atmospheric organic aerosols (∼50-500 nm), the time scale to establish gas-particle equilibrium is generally governed either by interfacial accommodation or particle-phase diffusion. The rate of approach to equilibrium varies, depending on whether the bulk vapor concentration is constant, typical of an open system, or decreasing as a result of condensation into the particles, typical of a closed system.

Ubiquitous Argonium, ArH^+, in the Diffuse Interstellar Medium

NASA Astrophysics Data System (ADS)

Schilke, P.; Müller, Holger S. P.; Comito, C.; Sanchez-Monge, A.; Neufeld, D. A.; Indriolo, Nick; Bergin, Edwin; Lis, D. C.; Gerin, Maryvonne; Black, J. H.; Wolfire, M. G.; Pearson, John; Menten, Karl; Winkel, B.

2014-06-01

ArH^+ is isoelectronic with HCl. The J = 1 - 0 and 2 - 1 transitions of 36ArH^+ near 617.5 and 1234.6 GHz, respectively, have been identified very recently as emission lines in spectra obtained with Herschel toward the Crab Nebula supernova remnant. On Earth, 40Ar is by far the most abundant isotope, being almost exclusively formed by the radioactive decay of 40K. However, 36Ar is the dominant isotope in the Universe. In the course of unbiased line surveys of the massive and very luminous Galactic Center star-forming regions Sagittarius B2(M) and (N) with the high-resolution instrument HIFI on board of Herschel, we detected the J = 1 - 0 transition of 36ArH^+ as a moderately strong absorption line initially associated with an unidentified carrier. In both cases, the absorption feature is unique in its appearance at all velocity components associated with diffuse foreground molecular clouds, together with its conspicuous absence at velocities related to the denser sources themselves. Model calculations are able to reproduce the derived ArH^+ column densities and suggest that argonium resides in the largely atomic, diffuse interstellar medium with a molecular fraction of no more than ˜10-4. The 38ArH^+ isotopolog was also detected. Subsequent observations toward the continuum sources W51, W49, W31C, and G34.3+0.1 resulted in unequivocal detections of 36ArH^+ absorption. Hence, argonium is a good probe of the transition zone between atomic and molecular gas, in particular in combination with OH^+ and H_2O^+, whose abundances peak at a molecular fraction of ˜0.1. Moreover, argonium is a good indicator of an enhanced cosmic ray ionization rate. Therefore, it may be prominent toward, e.g., active galactic nuclei (AGNs) in addition to supernova remnants. M. J. Barlow et al., Science 342 (2013) 1343. H. S. P. Müller et al., Proceedings of the IAU Symposium 297, 2013, "The Diffuse Interstellar Bands", Eds. J. Cami & N. Cox.

Surface morphology and molecular bonding of CaCO3 nanocrystallites by gas diffusion method

NASA Astrophysics Data System (ADS)

Sulimai, N. H.; Rani, Rozina Abdul; Khusaimi, Z.; Abdullah, S.; Salifairus, M. J.; Alrokayan, Salman; Khan, Haseeb; Rusop, M.

2018-05-01

Calcium carbonate with the chemical formula of (CaCO3) is the most abundant element in the world. Its usage on certain applications is largely affected by its properties. The best means to control its properties is through controlled preparation of CaCO3. This study uses diffusion method between the precursors Calcium Chloride and Ammonium Carbonate. Instead of using water, ethanol was used to prepare the salt. Reaction was done in room temperature (RT) for 6h-24h. Smallest average crystallite size measured by FESEM micrograph is 500nm produced by synthesis of CaCO3 reacted for 168 hours. From energy-dispersive X-ray spectrum also indicated the smallest particle size is by CaCO3 reacted for 168 hours. Changes was seen for element Ca at 3.7keV.

Molecular dynamics simulations of substitutional diffusion

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

Zhou, Xiaowang; Jones, Reese E.; Gruber, Jacob

2016-12-18

In atomistic simulations, diffusion energy barriers are usually calculated for each atomic jump path using a nudged elastic band method. Practical materials often involve thousands of distinct atomic jump paths that are not known a priori. Hence, it is often preferred to determine an overall diffusion energy barrier and an overall pre-exponential factor from the Arrhenius equation constructed through molecular dynamics simulations of mean square displacement of the diffusion species at different temperatures. This approach has been well established for interstitial diffusion, but not for substitutional diffusion at the same confidence. Using In 0.1 Ga 0.9 N as an example,more » we have identified conditions where molecular dynamics simulations can be used to calculate highly converged Arrhenius plots for substitutional alloys. As a result, this may enable many complex diffusion problems to be easily and reliably studied in the future using molecular dynamics, provided that moderate computing resources are available.« less

MUTUAL DIFFUSION OF PAIRS OF RARE GASES AT DIFFERENT TEMPERATURES

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

Srivastava, B.N.; Srivastava, K.P.

1959-04-01

The eoefficient of mutual diffusion of the binary gas mixtures Ne--Ar, Ar--Krs and Ne--Kr has been determined at 0, 15, 30s and 45 C. Diffusion is allowed to take place between two diffusion bulbs through a precision capillary tube and samples of gas are withdrawn from one bulb at different times and analyzed by a differential conductivity analyzer. From the experimentally determined values of the diffusion coefficient at different temperatures the unlike interaction parameters for the above gas pairs have been calculated by two different methods on the Lennard-Jones I2:6 model. These values of the force parameters are found tomore » be in good agreement with those obtained from the usual combination rules and also from the thermal diffusion data following the method of Srivastava and Madan. These values are found to reproduce the experimental data on mutual diffusion quite satisfactorily. With Kelvin's method, these data have also been utilized to calculate the self-diffusion coefficient of neon, argons and krypton. (auth)« less

A molecular dynamic study on the dissociation mechanism of SI methane hydrate in inorganic salt aqueous solutions.

PubMed

Xu, Jiafang; Chen, Zhe; Liu, Jinxiang; Sun, Zening; Wang, Xiaopu; Zhang, Jun

2017-08-01

Gas hydrate is not only a potential energy resource, but also almost the biggest challenge in oil/gas flow assurance. Inorganic salts such as NaCl, KCl and CaCl 2 are widely used as the thermodynamic inhibitor to reduce the risk caused by hydrate formation. However, the inhibition mechanism is still unclear. Therefore, molecular dynamic (MD) simulation was performed to study the dissociation of structure I (SI) methane hydrate in existence of inorganic salt aqueous solution on a micro-scale. The simulation results showed that, the dissociation became stagnant due to the presence of liquid film formed by the decomposed water molecules, and more inorganic ions could shorten the stagnation-time. The diffusion coefficients of ions and water molecules were the largest in KCl system. The structures of ion/H 2 O and H 2 O/H 2 O were the most compact in hydrate/NaCl system. The ionic ability to decompose hydrate cells followed the sequence of: Ca 2+ >2K + >2Cl - >2Na + . Copyright © 2017 Elsevier Inc. All rights reserved.

Outflowing OH+ in Markarian 231: The Ionization Rate of the Molecular Gas

NASA Astrophysics Data System (ADS)

González-Alfonso, E.; Fischer, J.; Bruderer, S.; Ashby, M. L. N.; Smith, H. A.; Veilleux, S.; Müller, H. S. P.; Stewart, K. P.; Sturm, E.

2018-04-01

The oxygen-bearing molecular ions OH+, H2O+, and H3O+ are key species that probe the ionization rate of (partially) molecular gas that is ionized by X-rays and cosmic-rays permeating the interstellar medium. We report Herschel far-infrared and submillimeter spectroscopic observations of OH+ in Mrk 231, showing both ground-state P-Cygni profiles, and excited line profiles with blueshifted absorption wings extending up to ≈1000 km s‑1. In addition, OH+ probes an excited component peaking at central velocities, likely arising from the torus probed by the OH centimeter-wave megamaser. Four lines of H2O+ are also detected at systemic velocities, but H3O+ is undetected. Based on our earlier OH studies, we estimate an abundance ratio of {OH}/{OH}}+∼ 5{--}10 for the outflowing components and ≈20 for the torus, and an OH+ abundance relative to H nuclei of ≳10‑7. We also find high OH+/H2O+ and OH+/H3O+ ratios; both are ≳4 in the torus and ≳10–20 in the outflowing gas components. Chemical models indicate that these high OH+ abundances relative to OH, H2O+, and H3O+ are characteristic of gas with a high ionization rate per unit density, \\zeta /{n}{{H}}∼ (1{--}5)× {10}-17 cm3 s‑1 and ∼(1–2) × 10‑16 cm3 s‑1 for the above components, respectively, an ionization rate of ζ ∼ (0.5–2) × 10‑12 s‑1, and a low molecular fraction, {f}{{{H}}2}∼ 0.25. X-rays appear to be unable to explain the inferred ionization rate, and thus we suggest that low-energy (10–400 MeV) cosmic-rays are primarily responsible for the ionization, with {\\dot{M}}CR}∼ 0.01 M ⊙ yr‑1 and {\\dot{E}}CR}∼ {10}44 erg s‑1 the latter corresponds to ∼1% of the luminosity of the active galactic nucleus and is similar to the energetics of the molecular outflow. We suggest that cosmic-rays accelerated in the forward shock associated with the molecular outflow are responsible for the ionization, as they diffuse through the outflowing molecular phase downstream.

Diffusion of biomass pyrolysis products in H-ZSM-5 by molecular dynamics simulations

DOE PAGES

Bu, Lintao; Nimlos, Mark R.; Robichaud, David J.; ...

2016-12-13

Diffusion of biomass pyrolysis vapors and their upgraded products is an essential catalytic property of zeolites during catalytic fast pyrolysis and likely plays a critical role in the selectivity of these catalysts. Characterizing the diffusivities of representative biofuel molecules is critical to understand shape selectivity and interpret product distribution. Yet, experimental measurements on the diffusivities of oxygenated biofuel molecules at pyrolysis temperatures are very limited in the literature. As an alternative approach, we conducted MD simulations to measure the diffusion coefficients of several selected molecules that are representative of biomass pyrolysis vapors, namely water, methanol, glycolaldehyde, and toluene in H-ZSM-5more » zeolite. The results show the diffusion coefficients calculated via MD simulations are consistent with available NMR measurements at room temperature. The effect of molecular weight and molecular critical diameter on the diffusivity among the chosen model compounds is also examined. Furthermore, we have characterized the diffusivities of representative biofuel molecules, namely xylene isomers, in H-ZSM-5. Our calculations determined that the ratio of the diffusion coefficients for xylene isomers is p-xylene: o-xylene: m-xylene ≈ 83:3:1 at 700 K. Furthermore, our results also demonstrate the different diffusivity between p-xylene and toluene is due to the molecular orientations when the molecules diffuse along the channels in H-ZSM-5 and provide deep insight into the effect of molecular orientation on its diffusivity.« less

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.

Predicting the influence of long-range molecular interactions on macroscopic-scale diffusion by homogenization of the Smoluchowski equation

NASA Astrophysics Data System (ADS)

Kekenes-Huskey, P. M.; Gillette, A. K.; McCammon, J. A.

2014-05-01

The macroscopic diffusion constant for a charged diffuser is in part dependent on (1) the volume excluded by solute "obstacles" and (2) long-range interactions between those obstacles and the diffuser. Increasing excluded volume reduces transport of the diffuser, while long-range interactions can either increase or decrease diffusivity, depending on the nature of the potential. We previously demonstrated [P. M. Kekenes-Huskey et al., Biophys. J. 105, 2130 (2013)] using homogenization theory that the configuration of molecular-scale obstacles can both hinder diffusion and induce diffusional anisotropy for small ions. As the density of molecular obstacles increases, van der Waals (vdW) and electrostatic interactions between obstacle and a diffuser become significant and can strongly influence the latter's diffusivity, which was neglected in our original model. Here, we extend this methodology to include a fixed (time-independent) potential of mean force, through homogenization of the Smoluchowski equation. We consider the diffusion of ions in crowded, hydrophilic environments at physiological ionic strengths and find that electrostatic and vdW interactions can enhance or depress effective diffusion rates for attractive or repulsive forces, respectively. Additionally, we show that the observed diffusion rate may be reduced independent of non-specific electrostatic and vdW interactions by treating obstacles that exhibit specific binding interactions as "buffers" that absorb free diffusers. Finally, we demonstrate that effective diffusion rates are sensitive to distribution of surface charge on a globular protein, Troponin C, suggesting that the use of molecular structures with atomistic-scale resolution can account for electrostatic influences on substrate transport. This approach offers new insight into the influence of molecular-scale, long-range interactions on transport of charged species, particularly for diffusion-influenced signaling events occurring in crowded cellular environments.

Numerical study of influence of molecular diffusion in the Mild combustion regime

NASA Astrophysics Data System (ADS)

Mardani, Amir; Tabejamaat, Sadegh; Ghamari, Mohsen

2010-09-01

In this paper, the importance of molecular diffusion versus turbulent transport in the moderate or intense low-oxygen dilution (Mild) combustion mode has been numerically studied. The experimental conditions of Dally et al. [Proc. Combust. Inst. 29 (2002) 1147-1154] were used for modelling. The EDC model was used to describe the turbulence-chemistry interaction. The DRM-22 reduced mechanism and the GRI 2.11 full mechanism were used to represent the chemical reactions of an H2/methane jet flame. The importance of molecular diffusion for various O2 levels, jet Reynolds numbers and H2 fuel contents was investigated. Results show that the molecular diffusion in Mild combustion cannot be ignored in comparison with the turbulent transport. Also, the method of inclusion of molecular diffusion in combustion modelling has a considerable effect on the accuracy of numerical modelling of Mild combustion. By decreasing the jet Reynolds number, decreasing the oxygen concentration in the airflow or increasing H2 in the fuel mixture, the influence of molecular diffusion on Mild combustion increases.

Interaction of D2 with H2O amorphous ice studied by temperature-programmed desorption experiments.

PubMed

Amiaud, L; Fillion, J H; Baouche, S; Dulieu, F; Momeni, A; Lemaire, J L

2006-03-07

The gas-surface interaction of molecular hydrogen D2 with a thin film of porous amorphous solid water (ASW) grown at 10 K by slow vapor deposition has been studied by temperature-programmed-desorption (TPD) experiments. Molecular hydrogen diffuses rapidly into the porous network of the ice. The D2 desorption occurring between 10 and 30 K is considered here as a good probe of the effective surface of ASW interacting with the gas. The desorption kinetics have been systematically measured at various coverages. A careful analysis based on the Arrhenius plot method has provided the D2 binding energies as a function of the coverage. Asymmetric and broad distributions of binding energies were found, with a maximum population peaking at low energy. We propose a model for the desorption kinetics that assumes a complete thermal equilibrium of the molecules with the ice film. The sample is characterized by a distribution of adsorption sites that are filled according to a Fermi-Dirac statistic law. The TPD curves can be simulated and fitted to provide the parameters describing the distribution of the molecules as a function of their binding energy. This approach contributes to a correct description of the interaction of molecular hydrogen with the surface of possibly porous grain mantles in the interstellar medium.

Multidiffusion mechanisms for noble gases (He, Ne, Ar) in silicate glasses and melts in the transition temperature domain: Implications for glass polymerization

NASA Astrophysics Data System (ADS)

Amalberti, Julien; Burnard, Pete; Laporte, Didier; Tissandier, Laurent; Neuville, Daniel R.

2016-01-01

Noble gases are ideal probes to study the structure of silicate glasses and melts as the modifications of the silicate network induced by the incorporation of noble gases are negligible. In addition, there are systematic variations in noble gas atomic radii and several noble gas isotopes with which the influence of the network itself on diffusion may be investigated. Noble gases are therefore ideally suited to constrain the time scales of magma degassing and cooling. In order to document noble gas diffusion behavior in silicate glass, we measured the diffusivities of three noble gases (4He, 20Ne and 40Ar) and the isotopic diffusivities of two Ar isotopes (36Ar and 40Ar) in two synthetic basaltic glasses (G1 and G2; 20Ne and 36Ar were only measured in sample G1). These new diffusion results are used to re-interpret time scales of the acquisition of fractionated atmospheric noble gas signatures in pumices. The noble gas bearing glasses were synthesized by exposing the liquids to high noble gas partial pressures at high temperature and pressure (1750-1770 K and 1.2 GPa) in a piston-cylinder apparatus. Diffusivities were measured by step heating the glasses between 423 and 1198 K and measuring the fraction of gas released at each temperature step by noble gas mass spectrometry. In addition we measured the viscosity of G1 between 996 and 1072 K in order to determine the precise glass transition temperature and to estimate network relaxation time scales. The results indicate that, to a first order, that the smaller the size of the diffusing atom, the greater its diffusivity at a given temperature: D(He) > D(Ne) > D(Ar) at constant T. Significantly, the diffusivities of the noble gases in the glasses investigated do not display simple Arrhenian behavior: there are well-defined departures from Arrhenian behavior which occur at lower temperatures for He than for Ne or Ar. We propose that the non-Arrhenian behavior of noble gases can be explained by structural modifications of the silicate network itself as the glass transition temperature is approached: as the available free volume (available site for diffusive jumps) is modified, noble gas diffusion is no longer solely temperature-activated but also becomes sensitive to the kinetics of network rearrangements. The non-Arrhenian behavior of noble gas diffusion close to Tg is well described by a modified Vogel-Tammann-Fulcher (VTF) equation: Finally, our step heating diffusion experiments suggest that at T close to Tg, noble gas isotopes may suffer kinetic fractionation at a degree larger than that predicted by Graham's law. In the case of 40Ar and 36Ar, the traditional assumption based on Graham's law is that the ratio D40Ar/D36Ar should be equal to 0.95 (the square root of the ratio of the mass of 36Ar over the mass of 40Ar). In our experiment with glass G1, D40Ar/D36Ar rapidly decreased with decreasing temperature, from near unity (0.98 ± 0.14) at T > 1040 K to 0.76 when close to Tg (T = 1003 K). Replicate experiments are needed to confirm the strong kinetic fractionation of heavy noble gases close to the transition temperature.

Turbine exhaust diffuser with region of reduced flow area and outer boundary gas flow

DOEpatents

Orosa, John

2014-03-11

An exhaust diffuser system and method for a turbine engine. The outer boundary may include a region in which the outer boundary extends radially inwardly toward the hub structure and may direct at least a portion of an exhaust flow in the diffuser toward the hub structure. At least one gas jet is provided including a jet exit located on the outer boundary. The jet exit may discharge a flow of gas downstream substantially parallel to an inner surface of the outer boundary to direct a portion of the exhaust flow in the diffuser toward the outer boundary to effect a radially outward flow of at least a portion of the exhaust gas flow toward the outer boundary to balance an aerodynamic load between the outer and inner boundaries.

OT2_tvelusam_4: Probing Galactic Spiral Arm Tangencies with [CII

NASA Astrophysics Data System (ADS)

Velusamy, T.

2011-09-01

We propose to use the unique viewing geometry of the Galactic spiral arm tangents , which provide an ideal environment for studying the effects of density waves on spiral structure. We propose a well-sampled map of the[C II] 1.9 THz line emission along a 15-degree longitude region across the Norma-3kpc arm tangential, which includes the edge of the Perseus Arm. The COBE-FIRAS instrument observed the strongest [C II] and [N II] emission along these spiral arm tangencies.. The Herschel Open Time Key Project Galactic Observations of Terahertz C+ (GOT C+), also detects the strongest [CII] emission near these spiral arm tangential directions in its sparsely sampled HIFI survey of [CII] in the Galactic plane survey. The [C II] 158-micron line is the strongest infrared line emitted by the ISM and is an excellent tracer and probe of both the diffuse gases in the cold neutral medium (CNM) and the warm ionized medium (WIM). Furthermore, as demonstrated in the GOTC+ results, [C II] is an efficient tracer of the dark H2 gas in the ISM that is not traced by CO or HI observations. Thus, taking advantage of the long path lengths through the spiral arm across the tangencies, we can use the [C II] emission to trace and characterize the diffuse atomic and ionized gas as well as the diffuse H2 molecular gas in cloud transitions from HI to H2 and C+ to C and CO, throughout the ISM. The main goal of our proposal is to use the well sampled (at arcmin scale) [C II] to study these gas components of the ISM in the spiral-arm, and inter-arm regions, to constrain models of the spiral structure and to understand the influence of spiral density waves on the Galactic gas and the dynamical interaction between the different components. The proposed HIFI observations will consist of OTF 15 degree longitude scans and one 2-degree latitude scan sampled every 40arcsec across the Norma- 3kpc Perseus Spiral tangency.

Experimental studies and model analysis of noble gas fractionation in porous media

USGS Publications Warehouse

Ding, Xin; Kennedy, B. Mack.; Evans, William C.; Stonestrom, David A.

2016-01-01

The noble gases, which are chemically inert under normal terrestrial conditions but vary systematically across a wide range of atomic mass and diffusivity, offer a multicomponent approach to investigating gas dynamics in unsaturated soil horizons, including transfer of gas between saturated zones, unsaturated zones, and the atmosphere. To evaluate the degree to which fractionation of noble gases in the presence of an advective–diffusive flux agrees with existing theory, a simple laboratory sand column experiment was conducted. Pure CO2 was injected at the base of the column, providing a series of constant CO2 fluxes through the column. At five fixed sampling depths within the system, samples were collected for CO2 and noble gas analyses, and ambient pressures were measured. Both the advection–diffusion and dusty gas models were used to simulate the behavior of CO2 and noble gases under the experimental conditions, and the simulations were compared with the measured depth-dependent concentration profiles of the gases. Given the relatively high permeability of the sand column (5 ´ 10−11 m2), Knudsen diffusion terms were small, and both the dusty gas model and the advection–diffusion model accurately predicted the concentration profiles of the CO2 and atmospheric noble gases across a range of CO2 flux from ?700 to 10,000 g m−2 d−1. The agreement between predicted and measured gas concentrations demonstrated that, when applied to natural systems, the multi-component capability provided by the noble gases can be exploited to constrain component and total gas fluxes of non-conserved (CO2) and conserved (noble gas) species or attributes of the soil column relevant to gas transport, such as porosity, tortuosity, and gas saturation.

A study of the polyethylene membrane used in diffusion chambers for radon gas concentration measurements

NASA Astrophysics Data System (ADS)

Leung, S. Y. Y.; Nikezic, D.; Leung, J. K. C.; Yu, K. N.

2007-10-01

Solid-state nuclear track detectors (SSNTDs) in diffusion chambers have been routinely used for long-term measurements of radon gas concentrations. In usual practice, a filter is added across the top of the diffusion chamber to stop the progeny from entering. Thoron can also be deterred from entering the diffusion chamber by using a polyethylene (PE) membrane. However, the thickness of the PE membrane is rarely specified in the literature. In this paper, we will present our experimental results for a radon exposure that the number of alpha-particle tracks registered by the LR 115 SSNTD in a Karlsruhe diffusion chamber covered with one layer of PE membrane is actually enhanced. This is explained by enhanced deposition of radon progeny on the outside surface of the PE membrane and the insufficient thickness of the PE membrane to stop the alpha particles emitted from these deposited radon progeny to reach the SSNTD. We will present the PE thickness which can stop the alpha particles emitted from the deposited radon or thoron progeny. For the "twin diffusion chambers method", one of the diffusion chambers is covered with PE membranes. The optimal number of thickness of PE membranes will be determined, which allows the largest amount of radon gas to diffuse into the diffusion chamber while at the same time screening out the largest amount of thoron gas.

Diffuse galactic gamma rays at intermediate and high latitudes. I. Constraints on the ISM properties

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

Cholis, Ilias; Tavakoli, Maryam; Evoli, Carmelo

2012-05-01

We study the high latitude (|b| > 10°) diffuse γ-ray emission in the Galaxy in light of the recently published data from the Fermi collaboration at energies between 100 MeV and 100 GeV. The unprecedented accuracy in these measurements allows to probe and constrain the properties of sources and propagation of cosmic rays (CRs) in the Galaxy, as well as confirming conventional assumptions made on the interstellar medium (ISM). Using the publicly available DRAGON code, that has been shown to reproduce local measurements of CRs, we study assumptions made in the literature on atomic (HI) and molecular hydrogen (H2) gasmore » distributions in the ISM, and non spatially uniform models of diffusion in the Galaxy. By performing a combined analysis of CR and γ-ray spectra, we derive constraints on the properties of the ISM gas distribution and the vertical scale height of galactic CR diffusion, which may have implications also on indirect Dark Matter detection. We also discuss some of the possible interpretations of the break at high rigidity in CR protons and helium spectra, recently observed by PAMELA and their impact on γ-rays.« less

Copper Gas Diffusers For Purging Line-Focus Laser Welds

NASA Technical Reports Server (NTRS)

Fonteyne, Steve L.; Hosking, Timothy J.; Shelley, D. Mark

1996-01-01

Modified flow diffusers built for inert-gas purging of welds made with 5-kW CO(2) lasers operating with line-focus optics in conduction mode instead of with point-focus optics in customary keyhole mode. Diffusers made of copper components brazed together, robust enough to withstand strong reflections of line-focused laser energy.

Diffuse Galactic gamma rays from shock-accelerated cosmic rays.

PubMed

Dermer, Charles D

2012-08-31

A shock-accelerated particle flux is proportional to p(-s), where p is the particle momentum, follows from simple theoretical considerations of cosmic-ray acceleration at nonrelativistic shocks followed by rigidity-dependent escape into the Galactic halo. A flux of shock-accelerated cosmic-ray protons with s≈2.8 provides an adequate fit to the Fermi Large Area Telescope γ-ray emission spectra of high-latitude and molecular cloud gas when uncertainties in nuclear production models are considered. A break in the spectrum of cosmic-ray protons claimed by Neronov, Semikoz, and Taylor [Phys. Rev. Lett. 108, 051105 (2012)] when fitting the γ-ray spectra of high-latitude molecular clouds is a consequence of using a cosmic-ray proton flux described by a power law in kinetic energy.

Isolation of Streptococcus pyogenes from children with pharyngitis and emm type analysis.

PubMed

Khosravi, Azar D; Ebrahimifard, Nasim; Shamsizadeh, Ahmad; Shoja, Saeed

2016-05-01

The group A streptococcus (GAS) M protein, encoded by the emm gene, acts as a major virulence factor. Emm-typing is the GAS gold standard molecular typing and is based on the DNA sequence of the nucleotides of the emm gene. The aim of the present study was to isolate GAS from patients and to detect the emm types of the isolates using emm typing. A total of 1000 throat samples were collected from patients with pharyngitis referred to Aboozar Children's Hospital in Ahvaz, Iran. We performed antimicrobial susceptibility testing on all isolates using the Kirby-Bauer disk diffusion method. Additionally, amplification of the emm gene was performed using polymerase chain reaction using the standard primers and described protocol. From all throat samples screened, 25 isolates (2.5%) were identified as GAS. Antibiotic susceptibility testing revealed that all the GAS isolates were susceptible to penicillin and erythromycin, but 44% showed resistance to vancomycin. Based on polymerase chain reaction for the emm gene, the obtained emm types were: emm-3, observed in 20 isolates (80%); emm-1 observed in four isolates (16%); and emm-75 observed in one isolate (4%). The result of the present study showed that penicillin and erythromycin are still the most effective antibiotics against the organism. The emm typing revealed that emm type-3 was detected in most of the isolates from patients with purulent pharyngitis. On the basis of the findings of this study, we may conclude that emm typing provides new insights on the genetic diversity of the M proteins, and is of demonstrable value for molecular studies of GAS. Copyright © 2016. Published by Elsevier Taiwan LLC.

Emission of Methane and Heavier Alkanes From the La Brea Tar Pits Seepage Area, Los Angeles

NASA Astrophysics Data System (ADS)

Etiope, G.; Doezema, L. A.; Pacheco, C.

2017-11-01

Natural hydrocarbon (oil and gas) seeps are widespread in Los Angeles, California, due to gas migration, along faults, from numerous subsurface petroleum fields. These seeps may represent important natural contributors of methane (CH4) and heavier alkanes (C2-C4) to the atmosphere, in addition to anthropogenic fossil fuel and biogenic sources. We measured the CH4 flux by closed-chamber method from the La Brea Tar Pits park (0.1 km2), one of the largest seepage sites in Los Angeles. The gas seepage occurs throughout the park, not only from visible oil-asphalt seeps but also diffusely from the soil, affecting grass physiology. About 500 kg CH4 d-1 is emitted from the park, especially along a belt of enhanced degassing that corresponds to the 6th Street Fault. Additional emissions are from bubble plumes in the lake within the park (order of 102-103 kg d-1) and at the intersection of Wilshire Boulevard and Curson Avenue (>130 kg d-1), along the same fault. The investigated area has the highest natural gas flux measured thus far for any onshore seepage zone in the USA. Gas migration, oil biodegradation, and secondary methanogenesis altered the molecular composition of the original gas accumulated in the Salt Lake Oil Field (>300 m deep), leading to high C1/C2+ and i-butane/n-butane ratios. These molecular alterations can be important tracers of natural seepage and should be considered in the atmospheric modeling of the relative contribution of fossil fuel (anthropogenic fugitive emission and natural geologic sources) versus biogenic sources of methane, on local and global scales.

Lung Morphometry with Hyperpolarized 129Xe: Theoretical Background

PubMed Central

Sukstanskii, A.L.; Yablonskiy, D.A.

2011-01-01

The 3He lung morphometry technique, based on MRI measurements of hyperpolarized 3He gas diffusion in lung airspaces, provides unique information on the lung microstructure at the alveolar level. In vivo 3D tomographic images of standard morphological parameters (airspace chord length, lung parenchyma surface-to-volume ratio, number of alveoli per unit volume) can be generated from a rather short (several seconds) MRI scan. The technique is based on a theory of gas diffusion in lung acinar airways and experimental measurements of diffusion attenuated MRI signal. The present work aims at developing the theoretical background of a similar technique based on hyperpolarized 129Xe gas. As the diffusion coefficient and gyromagnetic ratio of 129Xe gas are substantially different from those of 3He gas, the specific details of the theory and experimental measurements with 129Xe should be amended. We establish phenomenological relationships between acinar airway geometrical parameters and the diffusion attenuated MR signal for human and small animal lungs, both normal lungs and lungs with mild emphysema. Optimal diffusion times are shown to be about 5 ms for human and 1.3 ms for small animals. The expected uncertainties in measuring main morphometrical parameters of the lungs are estimated in the framework of Bayesian probability theory. PMID:21713985

Methane Hydrate Formation in Thick Sand Reservoirs: Long-range Gas Transport or Short-range Methane Diffusion?

NASA Astrophysics Data System (ADS)

You, K.; Flemings, P. B.

2016-12-01

We developed two 2-D numerical models to simulate hydrate formation by long range methane gas transport and short-range methane diffusion. We interpret that methane hydrates in thick sands are most likely formed by long range gas transport where methane gas is transported upward into the hydrate stability zone (HSZ) under buoyancy and locally forms hydrate to its stability limit. In short-range methane diffusion, methane is generated locally by biodegradation of organic matter in mud and diffused into bounding sands where it forms hydrate. We could not simulate enough methane transport by diffusion to account for its observed concentration in thick sands. In our models, we include the capillary effect on dissolved methane solubility and on the hydrate phase boundary, sedimentation and different compaction in sand and mud, fracture generation as well as the fully coupled multiphase flow and multicomponent transport. We apply our models to a 12 meter-thick hydrate-bearing sand layer at Walker Ridge 313, Northern Gulf of Mexico. With the long-range gas transport, hydrate saturation is greater than 90% and salinity is increased from seawater to about 8 wt.% through the entire sand. With short-range diffusion, hydrate saturation is more than 90% at the sand base and is less than 10% in the overlying section; salinity is close to seawater when sand is deposited to 800 meter below seafloor by short-range methane diffusion. With short-range diffusion, the amount of hydrate formed is much less than that interpreted from the well log data. Two transient gas layers separated by a hydrate layer are formed from short-range diffusion caused by capillary effect. This could be interpreted as a double bottom simulating reflector. This study provides further insights into different hydrate formation mechanisms, and could serve as a base to confirm the hydrate formation mechanism in fields.

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

Pauly, Tyler; Garrod, Robin T., E-mail: tap74@cornell.edu

Computational models of interstellar gas-grain chemistry have historically adopted a single dust-grain size of 0.1 micron, assumed to be representative of the size distribution present in the interstellar medium. Here, we investigate the effects of a broad grain-size distribution on the chemistry of dust-grain surfaces and the subsequent build-up of molecular ices on the grains, using a three-phase gas-grain chemical model of a quiescent dark cloud. We include an explicit treatment of the grain temperatures, governed both by the visual extinction of the cloud and the size of each individual grain-size population. We find that the temperature difference plays amore » significant role in determining the total bulk ice composition across the grain-size distribution, while the effects of geometrical differences between size populations appear marginal. We also consider collapse from a diffuse to a dark cloud, allowing dust temperatures to fall. Under the initial diffuse conditions, small grains are too warm to promote grain-mantle build-up, with most ices forming on the mid-sized grains. As collapse proceeds, the more abundant, smallest grains cool and become the dominant ice carriers; the large population of small grains means that this ice is distributed across many grains, with perhaps no more than 40 monolayers of ice each (versus several hundred assuming a single grain size). This effect may be important for the subsequent processing and desorption of the ice during the hot-core phase of star formation, exposing a significant proportion of the ice to the gas phase, increasing the importance of ice-surface chemistry and surface–gas interactions.« less

Full-disc 13CO(1-0) mapping across nearby galaxies of the EMPIRE survey and the CO-to-H2 conversion factor

NASA Astrophysics Data System (ADS)

Cormier, D.; Bigiel, F.; Jiménez-Donaire, M. J.; Leroy, A. K.; Gallagher, M.; Usero, A.; Sandstrom, K.; Bolatto, A.; Hughes, A.; Kramer, C.; Krumholz, M. R.; Meier, D. S.; Murphy, E. J.; Pety, J.; Rosolowsky, E.; Schinnerer, E.; Schruba, A.; Sliwa, K.; Walter, F.

2018-04-01

Carbon monoxide (CO) provides crucial information about the molecular gas properties of galaxies. While 12CO has been targeted extensively, isotopologues such as 13CO have the advantage of being less optically thick and observations have recently become accessible across full galaxy discs. We present a comprehensive new data set of 13CO(1-0) observations with the IRAM 30-m telescope of the full discs of nine nearby spiral galaxies from the EMPIRE survey at a spatial resolution of ˜1.5 kpc. 13CO(1-0) is mapped out to 0.7 - 1 r25 and detected at high signal-to-noise ratio throughout our maps. We analyse the 12CO(1-0)-to-13CO(1-0) ratio (ℜ) as a function of galactocentric radius and other parameters such as the 12CO(2-1)-to-12CO(1-0) intensity ratio, the 70-to-160 μm flux density ratio, the star formation rate surface density, the star formation efficiency, and the CO-to-H2 conversion factor. We find that ℜ varies by a factor of 2 at most within and amongst galaxies, with a median value of 11 and larger variations in the galaxy centres than in the discs. We argue that optical depth effects, most likely due to changes in the mixture of diffuse/dense gas, are favoured explanations for the observed ℜ variations, while abundance changes may also be at play. We calculate a spatially resolved 13CO(1-0)-to-H2 conversion factor and find an average value of 1.0 × 1021 cm-2 (K km s-1)-1 over our sample with a standard deviation of a factor of 2. We find that 13CO(1-0) does not appear to be a good predictor of the bulk molecular gas mass in normal galaxy discs due to the presence of a large diffuse phase, but it may be a better tracer of the mass than 12CO(1-0) in the galaxy centres where the fraction of dense gas is larger.

Investigation of the ellipsoidal-statistical Bhatnagar-Gross-Krook kinetic model applied to gas-phase transport of heat and tangential momentum between parallel walls

NASA Astrophysics Data System (ADS)

Gallis, M. A.; Torczynski, J. R.

2011-03-01

The ellipsoidal-statistical Bhatnagar-Gross-Krook (ES-BGK) kinetic model is investigated for steady gas-phase transport of heat, tangential momentum, and mass between parallel walls (i.e., Fourier, Couette, and Fickian flows). This investigation extends the original study of Cercignani and Tironi, who first applied the ES-BGK model to heat transport (i.e., Fourier flow) shortly after this model was proposed by Holway. The ES-BGK model is implemented in a molecular-gas-dynamics code so that results from this model can be compared directly to results from the full Boltzmann collision term, as computed by the same code with the direct simulation Monte Carlo (DSMC) algorithm of Bird. A gas of monatomic molecules is considered. These molecules collide in a pairwise fashion according to either the Maxwell or the hard-sphere interaction and reflect from the walls according to the Cercignani-Lampis-Lord model with unity accommodation coefficients. Simulations are performed at pressures from near-free-molecular to near-continuum. Unlike the BGK model, the ES-BGK model produces heat-flux and shear-stress values that both agree closely with the DSMC values at all pressures. However, for both interactions, the ES-BGK model produces molecular-velocity-distribution functions that are qualitatively similar to those determined for the Maxwell interaction from Chapman-Enskog theory for small wall temperature differences and moment-hierarchy theory for large wall temperature differences. Moreover, the ES-BGK model does not produce accurate values of the mass self-diffusion coefficient for either interaction. Nevertheless, given its reasonable accuracy for heat and tangential-momentum transport, its sound theoretical foundation (it obeys the H-theorem), and its available extension to polyatomic molecules, the ES-BGK model may be a useful method for simulating certain classes of single-species noncontinuum gas flows, as Cercignani suggested.

A continuous stochastic model for non-equilibrium dense gases

NASA Astrophysics Data System (ADS)

Sadr, M.; Gorji, M. H.

2017-12-01

While accurate simulations of dense gas flows far from the equilibrium can be achieved by direct simulation adapted to the Enskog equation, the significant computational demand required for collisions appears as a major constraint. In order to cope with that, an efficient yet accurate solution algorithm based on the Fokker-Planck approximation of the Enskog equation is devised in this paper; the approximation is very much associated with the Fokker-Planck model derived from the Boltzmann equation by Jenny et al. ["A solution algorithm for the fluid dynamic equations based on a stochastic model for molecular motion," J. Comput. Phys. 229, 1077-1098 (2010)] and Gorji et al. ["Fokker-Planck model for computational studies of monatomic rarefied gas flows," J. Fluid Mech. 680, 574-601 (2011)]. The idea behind these Fokker-Planck descriptions is to project the dynamics of discrete collisions implied by the molecular encounters into a set of continuous Markovian processes subject to the drift and diffusion. Thereby, the evolution of particles representing the governing stochastic process becomes independent from each other and thus very efficient numerical schemes can be constructed. By close inspection of the Enskog operator, it is observed that the dense gas effects contribute further to the advection of molecular quantities. That motivates a modelling approach where the dense gas corrections can be cast in the extra advection of particles. Therefore, the corresponding Fokker-Planck approximation is derived such that the evolution in the physical space accounts for the dense effects present in the pressure, stress tensor, and heat fluxes. Hence the consistency between the devised Fokker-Planck approximation and the Enskog operator is shown for the velocity moments up to the heat fluxes. For validation studies, a homogeneous gas inside a box besides Fourier, Couette, and lid-driven cavity flow setups is considered. The results based on the Fokker-Planck model are compared with respect to benchmark simulations, where good agreement is found for the flow field along with the transport properties.

Radiative Feedback from Massive Stars as Traced by Multiband Imaging and Spectroscopic Mosaics

NASA Astrophysics Data System (ADS)

Tielens, Alexander; "PDRs4ever" team

2018-06-01

Massive stars disrupt their natal molecular cloud material by dissociating molecules, ionizing atoms and molecules, and heating the gas and dust. These processes drive the evolution of interstellar matter in our Galaxy and throughout the Universe from the era of vigorous star formation at redshifts of 1-3, to the present day. Much of this interaction occurs in Photo-Dissociation Regions (PDRs) where far-ultraviolet photons of these stars create a largely neutral, but warm region of gas and dust. PDR emission dominates the IR spectra of star-forming galaxies and also provides a unique tool to study in detail the physical and chemical processes that are relevant for inter- and circumstellar media including diffuse clouds, molecular cloud and protoplanetary disk surfaces, globules, planetary nebulae, and starburst galaxies.We propose to provide template datasets designed to identify key PDR characteristics in the full 1-28 μm JWST spectra in order to guide the preparation of Cycle 2 proposals on star-forming regions in our Galaxy and beyond. We plan to obtain the first spatially resolved, high spectral resolution IR observations of a PDR using NIRCam, NIRSpec and MIRI. We will observe a nearby PDR with well-defined UV illumination in a typical massive star-forming region. JWST observations will, for the first time, spatially resolve and perform a tomography of the PDR, revealing the individual IR spectral signatures from the key zones and sub-regions within the ionized gas, the PDR and the molecular cloud. These data will test widely used theoretical models and extend them into the JWST era. We will assist the community interested in JWST observations of PDRs through several science-enabling products (maps of spectral features, template spectra, calibration of narrow/broad band filters in gas lines and PAH bands, data-interpretation tools e.g. to infer gas physical conditions or PAH and dust characteristics). This project is supported by a large international team of one hundred scientists collaborators.

Atomic Oxygen Abundance in Molecular Clouds: Absorption Toward Sagittarius B2

NASA Technical Reports Server (NTRS)

Lis, D. C.; Keene, Jocelyn; Phillips, T. G.; Schilke, P.; Werner, M. W.; Zmuidzinas, J.

2001-01-01

We have obtained high-resolution (approximately 35 km/s) spectra toward the molecular cloud Sgr B2 at 63 micrometers, the wavelength of the ground-state fine-structure line of atomic oxygen (O(I)), using the ISO-LWS instrument. Four separate velocity components are seen in the deconvolved spectrum, in absorption against the dust continuum emission of Sgr B2. Three of these components, corresponding to foreground clouds, are used to study the O(I) content of the cool molecular gas along the line of sight. In principle, the atomic oxygen that produces a particular velocity component could exist in any, or all, of three physically distinct regions: inside a dense molecular cloud, in the UV illuminated surface layer (PDR) of a cloud, and in an atomic (H(I)) gas halo. For each of the three foreground clouds, we estimate, and subtract from the observed O(I) column density, the oxygen content of the H(I) halo gas, by scaling from a published high-resolution 21 cm spectrum. We find that the remaining O(I) column density is correlated with the observed (13)CO column density. From the slope of this correlation, an average [O(I)]/[(13)CO] ratio of 270 +/- 120 (3-sigma) is derived, which corresponds to [O(I)]/[(13)CO] = 9 for a CO to (13)CO abundance ratio of 30. Assuming a (13)CO abundance of 1x10(exp -6) with respect to H nuclei, we derive an atomic oxygen abundance of 2.7x10(exp -4) in the dense gas phase, corresponding to a 15% oxygen depletion compared to the diffuse ISM in our Galactic neighborhood. The presence of multiple, spectrally resolved velocity components in the Sgr B2 absorption spectrum allows, for the first time, a direct determination of the PDR contribution to the O(I) column density. The PDR regions should contain O(I) but not (13)CO, and would thus be expected to produce an offset in the O(I)-(13)CO correlation. Our data do not show such an offset, suggesting that within our beam O(I) is spatially coexistent with the molecular gas, as traced by (13)CO. This may be a result of the inhomogeneous nature of the clouds.

New Gas Polarographic Hydrogen Sensor

NASA Technical Reports Server (NTRS)

Dominguez, Jesus A.; Barile, Ron

2004-01-01

Polarography is the measurement of the current that flows in solution as a function of an applied voltage. The actual form of the observed polarographic current depends upon the manner in which the voltage is applied and on the characteristics of the working electrode. The new gas polarographic H2 sensor shows a current level increment with concentration of the gaseous H2 similar to those relating to metal ions in liquid electrolytes in well-known polarography. This phenomenon is caused by the fact that the diffusion of the gaseous H2 through a gas diffusion hole built in the sensor is a rate-determining step in the gaseous-hydrogen sensing mechanism. The diffusion hole artificially limits the diffusion of the gaseous H2 toward the electrode located at the sensor cavity. This gas polarographic H2 sensor. is actually an electrochemical-pumping cell since the gaseous H2 is in fact pumped via the electrochemical driving force generated between the electrodes. Gaseous H2 enters the diffusion hole and reaches the first electrode (anode) located in the sensor cavity to be transformed into an H+ ions or protons; H+ ions pass through the electrolyte and reach the second electrode (cathode) to be reformed to gaseous H2. Gas polarographic 02 sensors are commercially available; a gas polarographic 02 sensor was used to prove the feasibility of building a new gas polarographic H2 sensor.

Inert-Gas Diffuser For Plasma Or Arc Welding

NASA Technical Reports Server (NTRS)

Gilbert, Jeffrey L.; Spencer, Carl N.; Hosking, Timothy J.

1994-01-01

Inert-gas diffuser provides protective gas cover for weld bead as it cools. Follows welding torch, maintaining continuous flow of argon over newly formed joint and prevents it from oxidizing. Helps to ensure welds of consistently high quality. Devised for plasma arc keyhole welding of plates of 0.25-in. or greater thickness, also used in tungsten/inert-gas and other plasma or arc welding processes.

Chemical desorption and diffusive dust chemistry

NASA Astrophysics Data System (ADS)

Dulieu, Francois; Pirronello, Valerio; Minissale, Marco; Congiu, Emanuele; Baouche, Saoud; Chaabouni, Henda; Moudens, Audrey; Accolla, Mario; Cazaux, Stephanie; Manicò, Giulio

In molecular clouds, gaseous species can accrete efficiently on the cold surfaces of dust grains. As for radical-radical reactions, the surface of the grains acts as a third body, and changes dramatically the efficiency of the reactions (i.e., H2 formation), or lowers considerably the barrier to formation (i.e., H2O synthesis) in comparison with gas phase reaction processes. These properties make dust grains efficient catalytic templates. However, the chemical role of dust grains depends on the diffusive properties of the reactive partners. Over the last years, we have developed experimental tools and methods to explore the chemistry occurring on cold (6-50K) surfaces. We have obtained some hints about the diffusivity of H on amorphous ice, and studied in detail the diffusion of O atoms. The latter species appears to have a hopping rate in the range 0.01-100 hops/sec. The diffusion rate of O atoms is dependent on the surface morphology and on the surface temperature. The diffusion law is compatible with a diffusion dominated by quantum tunnelling rather than classical thermal hopping. Using H, O, N atoms and, indirectly, OH and HCO radicals, we have begun to explore many chemical reactive networks. In this presentation, I will focus on the formation of H2O and CO2, and will propose many possible formation routes to obtain these chemical traps. The molecules formed on surfaces have a certain probability of desorbing upon their formation. This non-thermal desorption mechanism, or chemical desorption, has been proposed to explain why some molecules can be detected in the gas phase of those region where they were believed to be part of the icy mantles covering dust grains. We have shown that this process can be very efficient, but is very sensitive to the substrate and the surroundings of the reaction site, is dependent on the kind of molecule formed and its chemical pathway. In my presentation I will present how the surface coverage and the type of reaction can play a major role in the chemical desorption process. I will discuss of possible key parameters that rule this process.

ALMA finds dew drops in the dusty spider's web

NASA Astrophysics Data System (ADS)

Gullberg, Bitten; Lehnert, Matthew D.; De Breuck, Carlos; Branchu, Steve; Dannerbauer, Helmut; Drouart, Guillaume; Emonts, Bjorn; Guillard, Pierre; Hatch, Nina; Nesvadba, Nicole P. H.; Omont, Alain; Seymour, Nick; Vernet, Joël

2016-06-01

We present 0.̋5 resolution ALMA detections of the observed 246 GHz continuum, [CI] 3P2→3P1 fine structure line ([CI]2-1), CO(7-6), and H2O lines in the z = 2.161 radio galaxy MRC1138-262, the so-called Spiderweb galaxy. We detect strong [CI]2-1 emission both at the position of the radio core, and in a second component ~4 kpc away from it. The 1100 km s-1 broad [CI]2-1 line in this latter component, combined with its H2 mass of 1.6 × 1010 M⊙, implies that this emission must come from a compact region <60 pc, possibly containing a second active galactic nucleus (AGN). The combined H2 mass derived for both objects, using the [CI]2-1 emission, is 3.3 × 1010 M⊙. The total CO(7-6)/[CI]2-1 line flux ratio of 0.2 suggests a low excitation molecular gas reservoir and/or enhanced atomic carbon in cosmic ray dominated regions. We detect spatially-resolved H2O 211-202 emission - for the first time in a high-z unlensed galaxy - near the outer radio lobe to the east, and near the bend of the radio jet to the west of the radio galaxy. No underlying 246 GHz continuum emission is seen at either position. We suggest that the H2O emission is excited in the cooling region behind slow (10-40 km s-1) shocks in dense molecular gas (103-5 cm-3). The extended water emission is likely evidence of the radio jet's impact on cooling and forming molecules in the post-shocked gas in the halo and inter-cluster gas, similar to what is seen in low-z clusters and other high-z radio galaxies. These observations imply that the passage of the radio jet in the interstellar and inter-cluster medium not only heats gas to high temperatures, as is commonly assumed or found in simulations, but also induces cooling and dissipation, which can lead to substantial amounts of cold dense molecular gas. The formation of molecules and strong dissipation in the halo gas of MRC1138-262 may explain both the extended diffuse molecular gas and the young stars observed around MRC1138-262. The reduced data cubes are 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/591/A73

Gaseous diffusion system

DOEpatents

Garrett, George A.; Shacter, John

1978-01-01

1. A gaseous diffusion system comprising a plurality of diffusers connected in cascade to form a series of stages, each of said diffusers having a porous partition dividing it into a high pressure chamber and a low pressure chamber, and means for combining a portion of the enriched gas from a succeeding stage with a portion of the enriched gas from the low pressure chamber of each stage and feeding it into one extremity of the high pressure chamber thereof.

Noble gas loss may indicate groundwater flow across flow barriers in southern Nevada

USGS Publications Warehouse

Thomas, J.M.; Bryant, Hudson G.; Stute, M.; Clark, J.F.

2003-01-01

Average calculated noble gas temperatures increase from 10 to 22oC in groundwater from recharge to discharge areas in carbonate-rock aquifers of southern Nevada. Loss of noble gases from groundwater in these regional flow systems at flow barriers is the likely process that produces an increase in recharge noble gas temperatures. Emplacement of low permeability rock into high permeability aquifer rock and the presence of low permeability shear zones reduce aquifer thickness from thousands to tens of meters. At these flow barriers, which are more than 1,000 m lower than the average recharge altitude, noble gases exsolve from the groundwater by inclusion in gas bubbles formed near the barriers because of greatly reduced hydrostatic pressure. However, re-equilibration of noble gases in the groundwater with atmospheric air at the low altitude spring discharge area, at the terminus of the regional flow system, cannot be ruled out. Molecular diffusion is not an important process for removing noble gases from groundwater in the carbonate-rock aquifers because concentration gradients are small.

Validation of a Computational Model for the SLS Core Stage Oxygen Tank Diffuser Concept and the Low Profile Diffuser - An Advanced Development Design for the SLS

NASA Technical Reports Server (NTRS)

Brodnick, Jacob; Richardson, Brian; Ramachandran, Narayanan

2015-01-01

The Low Profile Diffuser (LPD) project originated as an award from the Marshall Space Flight Center (MSFC) Advanced Development (ADO) office to the Main Propulsion Systems Branch (ER22). The task was created to develop and test an LPD concept that could produce comparable performance to a larger, traditionally designed, ullage gas diffuser while occupying a smaller volume envelope. Historically, ullage gas diffusers have been large, bulky devices that occupy a significant portion of the propellant tank, decreasing the tank volume available for propellant. Ullage pressurization of spacecraft propellant tanks is required to prevent boil-off of cryogenic propellants and to provide a positive pressure for propellant extraction. To achieve this, ullage gas diffusers must slow hot, high-pressure gas entering a propellant tank from supersonic speeds to only a few meters per second. Decreasing the incoming gas velocity is typically accomplished through expansion to larger areas within the diffuser which has traditionally led to large diffuser lengths. The Fluid Dynamics Branch (ER42) developed and applied advanced Computational Fluid Dynamics (CFD) analysis methods in order to mature the LPD design from and initial concept to an optimized test prototype and to provide extremely accurate pre-test predictions of diffuser performance. Additionally, the diffuser concept for the Core Stage of the Space Launch System (SLS) was analyzed in a short amount of time to guide test data collection efforts of the qualification of the device. CFD analysis of the SLS diffuser design provided new insights into the functioning of the device and was qualitatively validated against hot wire anemometry of the exterior flow field. Rigorous data analysis of the measurements was performed on static and dynamic pressure data, data from two microphones, accelerometers and hot wire anemometry with automated traverse. Feasibility of the LPD concept and validation of the computational model were demonstrated by the test data.

Development of a coupled diffusion denuder system combined with gas chromatography/mass spectrometry for the separation and quantification of molecular iodine and the activated iodine compounds iodine monochloride and hypoiodous acid in the marine atmosphere.

PubMed

Huang, Ru-Jin; Hoffmann, Thorsten

2009-03-01

This study concerns the development of a coupled diffusion denuder system capable of separating and quantifying gaseous molecular iodine (I(2)) and two other highly reactive iodine species, ICl and HOI, which are collectively named activated iodine compounds (AIC). Both I(2) and AIC are key species in the atmospheric chemistry of iodine. 1,3,5-Trimethoxybenzene (1,3,5-TMB)- and alpha-cyclodextrin/(129)I(-) (alpha-CD/(129)I(-))-coated denuders proved to be suitable for the collection of gaseous AIC and I(2), respectively. The experimental collection efficiencies for AIC (tested as ICl) and I(2) agreed well with the theoretical values for gas flow rates in the range between 300 and 1800 mL min(-1). The coupled denuder system (1,3,5-TMB-coated denuder as front-denuder coupled upstream of an alpha-CD/(129)I(-)-coated denuder) was applied successfully to separate test gas mixtures of ICl and I(2) at various mixing ratios in the laboratory. The operation of both denuder systems was demonstrated to be independent of relative humidity (0-100%) and storage period (at least 2 weeks prior to and after sampling). Detection limits were achieved at sub-parts-per-trillion-by-volume (sub-pptv) level. The presented method provides a reliable and practical approach for the speciation of gaseous iodine compounds. In addition, we report for the first time ambient air measurements of AIC mixing ratios, carried out at the atmospheric research station in Mace Head, Ireland. A maximum concentration of AIC of 30.2 pptv was observed for nighttime measurements and 6.0 pptv for daytime measurements. A similar diurnal pattern was found for I(2) with an average concentration level of 23.2 pptv during daytime and 85.1 pptv during nighttime, indicating a strong correlation with AIC.

Finite Element Analysis Modeling of Chemical Vapor Deposition of Silicon Carbide

DTIC Science & Technology

2014-06-19

thesis primarily focuses on mass transport by gas -phase flow and diffusion , chemical reaction in gas phase and on solid surfaces, and thin film...chemical vapor deposition (CVD). This thesis primarily focuses on mass transport by gas -phase flow and diffusion , chemical reaction in gas phase and...9 Fluid Flow…………………………………………..…………………..…………….9 Thermodynamics………………………………………..………………….….…….11 Chemical Reaction and Diffusion

Diffusion limit of Lévy-Lorentz gas is Brownian motion

NASA Astrophysics Data System (ADS)

Magdziarz, Marcin; Szczotka, Wladyslaw

2018-07-01

In this paper we analyze asymptotic behaviour of a stochastic process called Lévy-Lorentz gas. This process is aspecial kind of continuous-time random walk in which walker moves in the fixed environment composed of scattering points. Upon each collision the walker performs a flight to the nearest scattering point. This type of dynamics is observed in Lévy glasses or long quenched polymers. We show that the diffusion limit of Lévy-Lorentz gas with finite mean distance between scattering centers is the standard Brownian motion. Thus, for long times the behaviour of the Lévy-Lorentz gas is close to the diffusive regime.

Precise measurement of the self-diffusion coefficient for poly(ethylene glycol) in aqueous solution using uniform oligomers

NASA Astrophysics Data System (ADS)

Shimada, Kayori; Kato, Haruhisa; Saito, Takeshi; Matsuyama, Shigetomo; Kinugasa, Shinichi

2005-06-01

Uniform poly(ethylene glycol) (PEG) oligomers, with a degree of polymerization n =1-40, were separated by preparative supercritical fluid chromatography from commercial monodispersed samples. Diffusion coefficients, D, for separated uniform PEG oligomers were measured in dilute solutions of deuterium oxide (D2O) at 30 ° C, using pulsed-field gradient nuclear magnetic resonance. The measured D for each molecular weight was extrapolated to infinite dilution. Diffusion coefficients obtained at infinite dilution follow the scaling behavior of Zimm-type diffusion, even in the lower molecular weight range. Molecular-dynamics simulations for PEG in H2O also showed this scaling behavior, and reproduced close hydrodynamic interactions between PEG and water. These findings suggest that diffusion of PEG in water is dominated by hydrodynamic interaction over a wide molecular weight range, including at low molecular weights around 1000.

Diffusion NMR methods applied to xenon gas for materials study

NASA Technical Reports Server (NTRS)

Mair, R. W.; Rosen, M. S.; Wang, R.; Cory, D. G.; Walsworth, R. L.

2002-01-01

We report initial NMR studies of (i) xenon gas diffusion in model heterogeneous porous media and (ii) continuous flow laser-polarized xenon gas. Both areas utilize the pulsed gradient spin-echo (PGSE) techniques in the gas phase, with the aim of obtaining more sophisticated information than just translational self-diffusion coefficients--a brief overview of this area is provided in the Introduction. The heterogeneous or multiple-length scale model porous media consisted of random packs of mixed glass beads of two different sizes. We focus on observing the approach of the time-dependent gas diffusion coefficient, D(t) (an indicator of mean squared displacement), to the long-time asymptote, with the aim of understanding the long-length scale structural information that may be derived from a heterogeneous porous system. We find that D(t) of imbibed xenon gas at short diffusion times is similar for the mixed bead pack and a pack of the smaller sized beads alone, hence reflecting the pore surface area to volume ratio of the smaller bead sample. The approach of D(t) to the long-time limit follows that of a pack of the larger sized beads alone, although the limiting D(t) for the mixed bead pack is lower, reflecting the lower porosity of the sample compared to that of a pack of mono-sized glass beads. The Pade approximation is used to interpolate D(t) data between the short- and long-time limits. Initial studies of continuous flow laser-polarized xenon gas demonstrate velocity-sensitive imaging of much higher flows than can generally be obtained with liquids (20-200 mm s-1). Gas velocity imaging is, however, found to be limited to a resolution of about 1 mm s-1 owing to the high diffusivity of gases compared with liquids. We also present the first gas-phase NMR scattering, or diffusive-diffraction, data, namely flow-enhanced structural features in the echo attenuation data from laser-polarized xenon flowing through a 2 mm glass bead pack. c2002 John Wiley & Sons, Ltd.

Modeling of molecular diffusion and thermal conduction with multi-particle interaction in compressible turbulence

NASA Astrophysics Data System (ADS)

Tai, Y.; Watanabe, T.; Nagata, K.

2018-03-01

A mixing volume model (MVM) originally proposed for molecular diffusion in incompressible flows is extended as a model for molecular diffusion and thermal conduction in compressible turbulence. The model, established for implementation in Lagrangian simulations, is based on the interactions among spatially distributed notional particles within a finite volume. The MVM is tested with the direct numerical simulation of compressible planar jets with the jet Mach number ranging from 0.6 to 2.6. The MVM well predicts molecular diffusion and thermal conduction for a wide range of the size of mixing volume and the number of mixing particles. In the transitional region of the jet, where the scalar field exhibits a sharp jump at the edge of the shear layer, a smaller mixing volume is required for an accurate prediction of mean effects of molecular diffusion. The mixing time scale in the model is defined as the time scale of diffusive effects at a length scale of the mixing volume. The mixing time scale is well correlated for passive scalar and temperature. Probability density functions of the mixing time scale are similar for molecular diffusion and thermal conduction when the mixing volume is larger than a dissipative scale because the mixing time scale at small scales is easily affected by different distributions of intermittent small-scale structures between passive scalar and temperature. The MVM with an assumption of equal mixing time scales for molecular diffusion and thermal conduction is useful in the modeling of the thermal conduction when the modeling of the dissipation rate of temperature fluctuations is difficult.

The molecular universe: from astronomy to laboratory astrophysics and back

NASA Astrophysics Data System (ADS)

van Dishoeck, Ewine

2015-08-01

Molecules are found in a wide range of astronomical environments, fromour Solar System to distant starburst galaxies at the highest redshifts. Thanks to the opening up of the infrared and (sub)millimeter wavelength regime, culminating with Herschel and ALMA, more than 180 different species have now been found throughout the various stages of stellar birth and death: diffuse and dense interstellar clouds, protostars and disks, the envelopes of evolved stars and planetary nebulae, and exo-planetary atmospheres. Molecules and solid-state features are now also routinely detected in the interstellar medium of external galaxies, near and far.There are many motivations for studying this molecular universe. From the chemical perspective, interstellar space provides a unique laboratory to study basic molecular processes under very different conditions from those normally found in a laboratory on Earth. For astronomers, molecules are unique probes of the many environments where they are found, providing information on density, temperature, dynamics, ionization fractions and magnetic fields. Molecules also play an important role in the cooling of clouds allowing them to collapse, including the formation of the very first stars and galaxies. Finally, the molecular composition is sensitive to the history of the material, and ultimately provides critical information on our origins.This talk will summarize a number of recent observational highlights and provide examples of cases where the availability of new laboratory data proved crucial in the analysis. This includes basic data such as spectroscopy and collisional rate coefficients, but also an improved understanding of photoprocesses in the gaseous and solid state. Much of the chemistry in star- and planet-forming regions is now thought to be driven by gas-grain chemistry rather than pure gas-phase chemistry, and a few examples of the close link between models and laboratory experiments will be given. In spite of lingering uncertainties, the future of molecular astrophysics is bright and will allow increased understanding of the journey of gas and solids from clouds to comets and planets.

13CO 1-0 imaging of the Medusa merger, NGC 4194. Large scale variations in molecular cloud properties

NASA Astrophysics Data System (ADS)

Aalto, S.; Beswick, R.; Jütte, E.

2010-11-01

Aims: Studying molecular gas properties in merging galaxies gives important clues to the onset and evolution of interaction-triggered starbursts. The frac{12CO}{13CO} line intensity ratio can be used as a tracer of how dynamics and star formation processes impact the gas properties. The Medusa merger (NGC 4194) is particularly interesting to study since its {L_FIRover L_CO} ratio rivals that of ultraluminous galaxies (ULIRGs), despite the comparatively modest luminosity, indicating an exceptionally high star formation efficiency (SFE) in the Medusa merger. Methods: High resolution OVRO (Owens Valley Radio Observatory) observations of the 13CO 1-0 have been obtained and compared with matched resolution OVRO 12CO 1-0 data to investigate the molecular gas cloud properties in the Medusa merger. Results: Interferometric observations of 12CO and 13CO 1-0 in the Medusa (NGC 4194) merger show the {{12CO} over {13CO}} 1-0 intensity ratio ({\\cal R}) increases from normal, quiescent values (7-10) in the outer parts (r > 2 kpc) of the galaxy to high (16 to > 40) values in the central (r < 1 kpc) starburst region. In the central two kpc there is an east-west gradient in {\\cal R} where the line ratio changes by more than a factor of three over 5” (945 pc). The integrated 13CO emission peaks in the north-western starburst region while the central 12CO emission is strongly associated with the prominent crossing dust-lane. Conclusions: We discuss the central east-west gradient in {\\cal R} in the context of gas properties in the starburst and the central dust lane. We suggest that the central gradient in {\\cal R} is mainly caused by diffuse gas in the dust lane. In this scenario, the actual molecular mass distribution is better traced by the 13CO 1-0 emission than the 12CO. The possibilities of temperature and abundance gradients are also discussed. We compare the central gas properties of the Medusa to those of other minor mergers and suggest that the extreme and transient phase of the Medusa star formation activity has similar traits to those of high-redshift galaxies.

A low-luminosity type-1 QSO sample . IV. Molecular gas contents and conditions of star formation in three nearby Seyfert galaxies

NASA Astrophysics Data System (ADS)

Moser, Lydia; Krips, Melanie; Busch, Gerold; Scharwächter, Julia; König, Sabine; Eckart, Andreas; Smajić, Semir; García-Marin, Macarena; Valencia-S., Mónica; Fischer, Sebastian; Dierkes, Jens

2016-03-01

We present a pilot study of ~3'' resolution observations of low CO transitions with the Submillimeter Array in three nearby Seyfert galaxies, which are part of the low-luminosity quasi-stellar object (LLQSOs) sample consisting of 99 nearby (z = 0.06) type-1 active galactic nuclei (AGN) taken from the Hamburg/ESO quasi-stellar object (QSO) survey. Two sources were observed in 12CO(2-1) and 13CO(2-1) and the third in 12CO(3-2) and HCO+(4-3). None of the sources is detected in continuum emission. More than 80% of the 12CO detected molecular gas is concentrated within a diameter (FWHM) < 1.8 kpc. 13CO is tentatively detected, while HCO+ emission could not be detected. All three objects show indications of a kinematically decoupled central unresolved molecular gas component. The molecular gas masses of the three galaxies are in the range Mmol = (0.7-8.7) × 109M⊙. We give lower limits for the dynamical masses of Mdyn> 1.5 × 109M⊙ and for the dust masses of Mdust> 1.6 × 106M⊙. The R21 = 12CO/13CO(2-1) line luminosity ratios show Galactic values of R21 ~ 5-7 in the outskirts and R21 ≳ 20 in the central region, similar to starbursts and (ultra)luminous infrared galaxies ((U)LIRGs; I.e. LIRGs and ULIRGs), implying higher temperatures and stronger turbulence. All three sources show indications of 12CO(2-1)/12CO(1-0) ratios of ~0.5, suggesting a cold or diffuse gas phase. Strikingly, the 12CO(3-2)/(1-0) ratio of ~1 also indicates a higher excited phase. Since these galaxies have high infrared luminosities of LIR ≥ 1011L⊙ and seem to contain a circumnuclear starburst with minimum surface densities of gas and star formation rate (SFR) around Σmol = 50-550 M⊙pc-2 and ΣSFR = 1.1-3.1 M⊙ kpc-2 yr-1, we conclude that the interstellar medium in the centers of these LIRG Seyferts is strongly affected by violent star formation and better described by the ULIRG mass conversion factor.

Gas depletion through single gas bubble diffusive growth and its effect on subsequent bubbles

NASA Astrophysics Data System (ADS)

Moreno Soto, Alvaro; Prosperetti, Andrea; Lohse, Detlef; van der Meer, Devaraj; Physics of Fluid Group Collaboration; MCEC Netherlands CenterMultiscale Catalytic Energy Conversion Collaboration

2016-11-01

In weakly supersaturated mixtures, bubbles are known to grow quasi-statically as diffusion-driven mass transfer governs the process. In the final stage of the evolution, before detachment, there is an enhancement of mass transfer, which changes from diffusion to natural convection. Once the bubble detaches, it leaves behind a gas-depleted area. The diffusive mass transfer towards that region cannot compensate for the amount of gas which is taken away by the bubble. Consequently, the consecutive bubble will grow in an environment which contains less gas than for the previous one. This reduces the local supersaturation of the mixture around the nucleation site, leading to a reduced bubble growth rate. We present quantitative experimental data on this effect and the theoretical model for depletion during the bubble growth rate. This work was supported by the Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO Gravitation programme funded by the Ministry of Education, Culture and Science of the government of the Netherlands.

A UAV-Mounted Whole Cell Biosensor System for Environmental Monitoring Applications

PubMed Central

Lu, Yi; Macias, Dominique; Dean, Zachary S.; Kreger, Nicole R.; Wong, Pak Kin

2016-01-01

This study reports the development of a portable whole cell biosensor system for environmental monitoring applications, such as air quality control, water pollution monitoring and radiation leakage detection. The system consists of a lightweight mechanical housing, a temperature regulating system, and a microfluidic bacterial inoculation channel. The overall system, which is less than 200 g, serves as a portable incubator for cell inoculation and can be mounted on an unmanned aerial vehicle for monitoring remote and unreachable locations. The feedback control system maintains the inoculation temperature within 0.05 degree Celsius. The large surface-to-volume ratio of the polydimethylsiloxane microchannel facilitates effective gas exchange for rapid bacterial growth. Molecular dynamic simulation shows effective diffusion of major gas pollutants in PDMS toward gas sensing applications. By optimizing the design, we demonstrate the operation of the system in ambient temperatures from 5°C to 32°C and rapid bacterial growth in microchannels compared to standard bacterial culture techniques. PMID:26584498

Early-stage aggregation in three-dimensional charged granular gas.

PubMed

Singh, Chamkor; Mazza, Marco G

2018-02-01

Neutral grains made of the same dielectric material can attain considerable charges due to collisions and generate long-range interactions. We perform molecular dynamic simulations in three dimensions for a dilute, freely cooling granular gas of viscoelastic particles that exchange charges during collisions. As compared to the case of clustering of viscoelastic particles solely due to dissipation, we find that the electrostatic interactions due to collisional charging alter the characteristic size, morphology, and growth rate of the clusters. The average cluster size grows with time as a power law, whose exponent is relatively larger in the charged gas than the neutral case. The growth of the average cluster size is found to be independent of the ratio of characteristic Coulomb to kinetic energy, or equivalently, of the typical Bjerrum length. However, this ratio alters the crossover time of the growth. Both simulations and mean-field calculations based on Smoluchowski's equation suggest that a suppression of particle diffusion due to the electrostatic interactions helps in the aggregation process.

Early-stage aggregation in three-dimensional charged granular gas

NASA Astrophysics Data System (ADS)

Singh, Chamkor; Mazza, Marco G.

2018-02-01

Neutral grains made of the same dielectric material can attain considerable charges due to collisions and generate long-range interactions. We perform molecular dynamic simulations in three dimensions for a dilute, freely cooling granular gas of viscoelastic particles that exchange charges during collisions. As compared to the case of clustering of viscoelastic particles solely due to dissipation, we find that the electrostatic interactions due to collisional charging alter the characteristic size, morphology, and growth rate of the clusters. The average cluster size grows with time as a power law, whose exponent is relatively larger in the charged gas than the neutral case. The growth of the average cluster size is found to be independent of the ratio of characteristic Coulomb to kinetic energy, or equivalently, of the typical Bjerrum length. However, this ratio alters the crossover time of the growth. Both simulations and mean-field calculations based on Smoluchowski's equation suggest that a suppression of particle diffusion due to the electrostatic interactions helps in the aggregation process.

Airfoil for a turbine of a gas turbine engine

DOEpatents

Liang, George

2010-12-21

An airfoil for a turbine of a gas turbine engine is provided. The airfoil comprises a main body comprising a wall structure defining an inner cavity adapted to receive a cooling air. The wall structure includes a first diffusion region and at least one first metering opening extending from the inner cavity to the first diffusion region. The wall structure further comprises at least one cooling circuit comprising a second diffusion region and at least one second metering opening extending from the first diffusion region to the second diffusion region. The at least one cooling circuit may further comprise at least one third metering opening, at least one third diffusion region and a fourth diffusion region.

Purging of a multilayer insulation with dacron tuft spacer by gas diffusion

NASA Technical Reports Server (NTRS)

Sumner, I. E.; Fisk, W. J.

1976-01-01

The time and purge gas usage required to purge a multilayer insulation (MLI) panel with gaseous helium by means of gas diffusion to obtain a condensable gas (nitrogen) concentration of less than 1 percent within the panel are stipulated. Two different, flat, rectangular MLI panels, one incorporating a butt joint, were constructed of of 11 double-aluminized Mylar (DAM) radiation shields separated by Dacron tuft spacers. The DAM/Dacron tuft concept is known commercially as Superfloc. The nitrogen gas concentration as a function of time within the MLI panel could be adequately predicted by using a simple, one dimensional gas diffusion model in which the boundary conditions at the edge of the MLI panel were time dependent. The time and purge gas usage required to achieve 1 percent nitrogen gas concentration within the MLI panel varied from 208 to 86 minutes and 34.1 to 56.5 MLI panel purge volumes, respectively, for gaseous helium purge rates from 10 to 40 MLI panel volumes per hour.

Fuel cell assembly unit for promoting fluid service and electrical conductivity

DOEpatents

Jones, Daniel O.

1999-01-01

Fluid service and/or electrical conductivity for a fuel cell assembly is promoted. Open-faced flow channel(s) are formed in a flow field plate face, and extend in the flow field plate face between entry and exit fluid manifolds. A resilient gas diffusion layer is located between the flow field plate face and a membrane electrode assembly, fluidly serviced with the open-faced flow channel(s). The resilient gas diffusion layer is restrained against entering the open-faced flow channel(s) under a compressive force applied to the fuel cell assembly. In particular, a first side of a support member abuts the flow field plate face, and a second side of the support member abuts the resilient gas diffusion layer. The support member is formed with a plurality of openings extending between the first and second sides of the support member. In addition, a clamping pressure is maintained for an interface between the resilient gas diffusion layer and a portion of the membrane electrode assembly. Preferably, the support member is spikeless and/or substantially flat. Further, the support member is formed with an electrical path for conducting current between the resilient gas diffusion layer and position(s) on the flow field plate face.

Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations.

PubMed

Lin, Shiang-Tai; Maiti, Prabal K; Goddard, William A

2010-06-24

Presented here is the two-phase thermodynamic (2PT) model for the calculation of energy and entropy of molecular fluids from the trajectory of molecular dynamics (MD) simulations. In this method, the density of state (DoS) functions (including the normal modes of translation, rotation, and intramolecular vibration motions) are determined from the Fourier transform of the corresponding velocity autocorrelation functions. A fluidicity parameter (f), extracted from the thermodynamic state of the system derived from the same MD, is used to partition the translation and rotation modes into a diffusive, gas-like component (with 3Nf degrees of freedom) and a nondiffusive, solid-like component. The thermodynamic properties, including the absolute value of entropy, are then obtained by applying quantum statistics to the solid component and applying hard sphere/rigid rotor thermodynamics to the gas component. The 2PT method produces exact thermodynamic properties of the system in two limiting states: the nondiffusive solid state (where the fluidicity is zero) and the ideal gas state (where the fluidicity becomes unity). We examine the 2PT entropy for various water models (F3C, SPC, SPC/E, TIP3P, and TIP4P-Ew) at ambient conditions and find good agreement with literature results obtained based on other simulation techniques. We also validate the entropy of water in the liquid and vapor phases along the vapor-liquid equilibrium curve from the triple point to the critical point. We show that this method produces converged liquid phase entropy in tens of picoseconds, making it an efficient means for extracting thermodynamic properties from MD simulations.

RESOLVING THE BRIGHT HCN(1–0) EMISSION TOWARD THE SEYFERT 2 NUCLEUS OF M51: SHOCK ENHANCEMENT BY RADIO JETS AND WEAK MASING BY INFRARED PUMPING?

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

Matsushita, Satoki; Trung, Dinh-V-; Boone, Frédéric

2015-01-20

We present high angular resolution observations of the HCN(1-0) emission (at ∼1'' or ∼34 pc), together with CO J = 1-0, 2-1, and 3-2 observations, toward the Seyfert 2 nucleus of M51 (NGC 5194). The overall HCN(1-0) distribution and kinematics are very similar to that of the CO lines, which have been indicated as the jet-entrained molecular gas in our past observations. In addition, high HCN(1-0)/CO(1-0) brightness temperature ratio of about unity is observed along the jets, similar to that observed at the shocked molecular gas in our Galaxy. These results strongly indicate that both diffuse and dense gases are entrained bymore » the jets and outflowing from the active galactic nucleus. The channel map of HCN(1-0) at the systemic velocity shows a strong emission right at the nucleus, where no obvious emission has been detected in the CO lines. The HCN(1-0)/CO(1-0) brightness temperature ratio at this region reaches >2, a value that cannot be explained considering standard physical/chemical conditions. Based on our calculations, we suggest infrared pumping and possibly weak HCN masing, but still requiring an enhanced HCN abundance for the cause of this high ratio. This suggests the presence of a compact dense obscuring molecular gas in front of the nucleus of M51, which remains unresolved at our ∼1'' (∼34 pc) resolution, and consistent with the Seyfert 2 classification picture.« less

Reduced xenon diffusion for quantitative lung study--the role of SF(6)

NASA Technical Reports Server (NTRS)

Mair, R. W.; Hoffmann, D.; Sheth, S. A.; Wong, G. P.; Butler, J. P.; Patz, S.; Topulos, G. P.; Walsworth, R. L.

2000-01-01

The large diffusion coefficients of gases result in significant spin motion during the application of gradient pulses that typically last a few milliseconds in most NMR experiments. In restricted environments, such as the lung, this rapid gas diffusion can lead to violations of the narrow pulse approximation, a basic assumption of the standard Stejskal-Tanner NMR method of diffusion measurement. We therefore investigated the effect of a common, biologically inert buffer gas, sulfur hexafluoride (SF(6)), on (129)Xe NMR and diffusion. We found that the contribution of SF(6) to (129)Xe T(1) relaxation in a 1:1 xenon/oxygen mixture is negligible up to 2 bar of SF(6) at standard temperature. We also measured the contribution of SF(6) gas to (129)Xe T(2) relaxation, and found it to scale inversely with pressure, with this contribution approximately equal to 1 s for 1 bar SF(6) pressure and standard temperature. Finally, we found the coefficient of (129)Xe diffusion through SF(6) to be approximately 4.6 x 10(-6) m(2)s(-1) for 1 bar pressure of SF(6) and standard temperature, which is only 1.2 times smaller than the (129)Xe self diffusion coefficient for 1 bar (129)Xe pressure and standard temperature. From these measurements we conclude that SF(6) will not sufficiently reduce (129)Xe diffusion to allow accurate surface-area/volume ratio measurements in human alveoli using time-dependent gas diffusion NMR.

Molecular Dynamics Simulation of Salt Diffusion in Polyelectrolyte Assemblies.

PubMed

Zhang, Ran; Duan, Xiaozheng; Ding, Mingming; Shi, Tongfei

2018-06-05

The diffusion of salt ions and charged probe molecules in polyelectrolyte assemblies is often assumed to follow a theoretical hopping model, in which the diffusing ion is hopping between charged sites of chains based on electroneutrality. However, experimental verification of diffusing pathway at such microscales is difficult, and the corresponding molecular mechanisms remain elusive. In this study, we perform all-atom molecular dynamics (MD) simulations of salt diffusion in polyelectrolyte (PE) assembly of poly (sodium 4-styrenesulfonate) (PSS) and poly (diallyldimethylammonium chloride) (PDAC). Besides the ion hopping mode, the diffusing trajectories are found presenting common features of a jump process, i.e., subjecting to PE relaxation, water pockets in the structure open and close, thus the ion can move from one pocket to another. Anomalous subdiffusion of ions and water is observed due to the trapping scenarios in these water pockets. The jump events are much rarer compared with ion hopping but significantly increases salt diffusion with increasing temperature. Our result strongly indicates that salt diffusion in hydrated PDAC/PSS is a combined process of ion hopping and jump motion. This provides new molecular explanation for the coupling of salt motion with chain motion and the nonlinear increase of salt diffusion at glass transition temperature.

Heat flow diagnostics for helicon plasmas

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

Berisford, Daniel F.; Bengtson, Roger D.; Raja, Laxminarayan L.

2008-10-15

We present experimental studies of power balance in an argon helicon discharge. An infrared camera measures the heating of the dielectric tube containing a helicon discharge based on measurement of temperature profiles of the tube surface before and after a rf pulse. Using this diagnostic, we have measured surface heating trends at a variety of operating conditions on two helicon systems: the 10 kW VASIMR VX-50 experiment and the University of Texas at Austin 1 kW helicon experiment. Power losses downstream from the antenna are measured using thermocouples and probes. The heating of the dielectric tube increases with decreasing magneticmore » fields, higher gas flow rates, and higher molecular mass of the gas. These preliminary results suggest that cross-field particle diffusion contributes a significant proportion of the energy flux to the wall.« less

The Abundance of Molecular Hydrogen and Its Correlation with Midplane Pressure in Galaxies: Non-equilibrium, Turbulent, Chemical Models

NASA Astrophysics Data System (ADS)

Mac Low, Mordecai-Mark; Glover, Simon C. O.

2012-02-01

Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including simplified treatments of non-equilibrium chemistry and the propagation of dissociating radiation, to follow the formation of H2 from cold atomic gas. The formation timescale for H2 is sufficiently long that equilibrium is not reached within the 20-30 Myr lifetimes of molecular clouds. The equilibrium balance between radiative dissociation and H2 formation on dust grains fails to predict the time-dependent molecular fractions we find. A simple, time-dependent model of H2 formation can reproduce the gross behavior, although turbulent density perturbations increase molecular fractions by a factor of few above it. In contradiction to equilibrium models, radiative dissociation of molecules plays little role in our model for diffuse radiation fields with strengths less than 10 times that of the solar neighborhood, because of the effective self-shielding of H2. The observed correlation of R mol with pressure corresponds to a correlation with local gas density if the effective temperature in the cold neutral medium of galactic disks is roughly constant. We indeed find such a correlation of R mol with density. If we examine the value of R mol in our local models after a free-fall time at their average density, as expected for models of molecular cloud formation by large-scale gravitational instability, our models reproduce the observed correlation over more than an order-of-magnitude range in density.

3He Diffusion MRI of the Lung

PubMed Central

Conradi, Mark S.; Yablonskiy, Dmitriy A.; Woods, Jason C.; Gierada, David S.; Jacob, Richard E.; Chang, Yulin V.; Choong, Cliff K.; Sukstanskii, Alex L.; Tanoli, Tariq; Lefrak, Stephen S.; Cooper, Joel D.

2007-01-01

Rationale and Objectives MR imaging of the restricted diffusion of laser-polarized 3He gas provides unique insights into the changes in lung microstructure in emphysema. Results We discuss measurements of ventilation (spin density), mean diffusivity, and the anisotropy of diffusion, which yields the mean acinar airway radius. In addition, the use of spatially modulated longitudinal magnetization allows diffusion to be measured over longer distances and times, with sensitivity to collateral ventilation paths. Early results are also presented for spin density and diffusivity maps made with a perfluorinated inert gas, C3F8. Methods Techniques for purging and imaging excised lungs are discussed. PMID:16253852

The formation of molecules in interstellar clouds from singly and multiply ionized atoms

NASA Technical Reports Server (NTRS)

Langer, W. D.

1978-01-01

The suggestion is considered that multiply ionized atoms produced by K- and L-shell X-ray ionization and cosmic-ray ionization can undergo ion-molecule reactions and also initiate molecule production. The role of X-rays in molecule production in general is discussed, and the contribution to molecule production of the C(+) radiative association with hydrogen is examined. Such gas-phase reactions of singly and multiply ionized atoms are used to calculate molecular abundances of carbon-, nitrogen-, and oxygen-bearing species. The column densities of the molecules are evaluated on the basis of a modified version of previously developed isobaric cloud models. It is found that reactions of multiply ionized carbon with H2 can contribute a significant fraction of the observed CH in diffuse interstellar clouds in the presence of diffuse X-ray structures or discrete X-ray sources and that substantial amounts of CH(+) can be produced under certain conditions.

Perpendicular diffusion of a dilute beam of charged particles in the PK-4 dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, John

2015-09-01

We study the random walk of a dilute beam of projectile dust particles that drift through a target dusty plasma. This random walk is a diffusion that occurs mainly due to Coulomb collisions with target particles that have a different size. In the direction parallel to the drift, projectiles exhibit mobility-limited motion with a constant average velocity. We use a 3D molecular dynamics (MD) simulation of the dust particle motion to determine the diffusion and mobility coefficients for the dilute beam. The dust particles are assumed to interact with a shielded Coulomb repulsion. They also experience gas drag. The beam particles are driven by a prescribed net force that is not applied to the target particles; in the experiments this net force is due to an imbalance of the electric and ion drag forces. This simulation is motivated by microgravity experiments, with the expectation that the scattering of projectiles studied here will be observed in upcoming PK-4 experiments on the International Space Station. Supported by NASA and DOE.

Modeling of diffusive plasmas in local thermodynamic equilibrium with integral constraints: application to mercury-free high pressure discharge lamp mixtures

NASA Astrophysics Data System (ADS)

Janssen, J. F. J.; Suijker, J. L. G.; Peerenboom, K. S. C.; van Dijk, J.

2017-03-01

The mercury free lamp model previously discussed in Gnybida et al (2014 J. Phys. D: Appl. Phys. 47 125201) did not account for self-consistent diffusion and only included two molecular transitions. In this paper we apply, for the first time, a self-consistent diffusion algorithm that features (1) species/mass conservation up to machine accuracy and (2) an arbitrary mix of integral (total mass) and local (cold spot) constraints on the composition. Another advantage of this model is that the total pressure of the gas is calculated self consistently. Therefore, the usage of a predetermined pressure is no longer required. Additionally, the number of association processes has been increased from 2 to 6. The population as a function of interatomic separation determines the spectrum of the emitted continuum radiation. Previously, this population was calculated using the limit of low densities. In this work an expression is used that removes this limitation. The result of these improvements is that the agreement between the simulated and measured spectra has improved considerably.

Transport rather than diffusion-dependent route for nitric oxide gas activity in alveolar epithelium.

PubMed

Brahmajothi, Mulugu V; Mason, S Nicholas; Whorton, A Richard; McMahon, Timothy J; Auten, Richard L

2010-07-15

The pathway by which inhaled NO gas enters pulmonary alveolar epithelial cells has not been directly tested. Although the expected mechanism is diffusion, another route is the formation of S-nitroso-L-cysteine, which then enters the cell through the L-type amino acid transporter (LAT). To determine if NO gas also enters alveolar epithelium this way, we exposed alveolar epithelial-rat type I, type II, L2, R3/1, and human A549-cells to NO gas at the air liquid interface in the presence of L- and D-cysteine+/-LAT competitors. NO gas exposure concentration dependently increased intracellular NO and S-nitrosothiol levels in the presence of L- but not D-cysteine, which was inhibited by LAT competitors, and was inversely proportional to diffusion distance. The effect of L-cysteine on NO uptake was also concentration dependent. Without preincubation with L-cysteine, NO uptake was significantly reduced. We found similar effects using ethyl nitrite gas in place of NO. Exposure to either gas induced activation of soluble guanylyl cylase in a parallel manner, consistent with LAT dependence. We conclude that NO gas uptake by alveolar epithelium achieves NO-based signaling predominantly by forming extracellular S-nitroso-L-cysteine that is taken up through LAT, rather than by diffusion. Augmenting extracellular S-nitroso-L-cysteine formation may augment pharmacological actions of inhaled NO gas. Copyright 2010 Elsevier Inc. All rights reserved.

Rediscovering the Giant Low Surface Brightness Spiral Galaxy Malin 1

NASA Astrophysics Data System (ADS)

Galaz, Gaspar

2018-01-01

I summarize the latest discoveries regarding this ramarkable diffuse and giant galaxy, the largest single spiral in the universe so far. I describe how the latest discoveries could have been done easily 20 years ago, but an incredible summation of facts and some astronomical sociology, keeped many of them undisclosed. I present the most conspicuous features of the giant spiral arms of Malin 1, including stellar density, colors, stellar populations and some modeling describing their past evolution to the current state. I conclude with pending issues regarding stellar formation in Malin 1, and the efforts to detect its elusive molecular gas.

Study on the Characteristics of Gas Molecular Mean Free Path in Nanopores by Molecular Dynamics Simulations

PubMed Central

Liu, Qixin; Cai, Zhiyong

2014-01-01

This paper presents studies on the characteristics of gas molecular mean free path in nanopores by molecular dynamics simulation. Our study results indicate that the mean free path of all molecules in nanopores depend on both the radius of the nanopore and the gas-solid interaction strength. Besides mean free path of all molecules in the nanopore, this paper highlights the gas molecular mean free path at different positions of the nanopore and the anisotropy of the gas molecular mean free path at nanopores. The molecular mean free path varies with the molecule’s distance from the center of the nanopore. The least value of the mean free path occurs at the wall surface of the nanopore. The present paper found that the gas molecular mean free path is anisotropic when gas is confined in nanopores. The radial gas molecular mean free path is much smaller than the mean free path including all molecular collisions occuring in three directions. Our study results also indicate that when gas is confined in nanopores the gas molecule number density does not affect the gas molecular mean free path in the same way as it does for the gas in unbounded space. These study results may bring new insights into understanding the gas flow’s characteristic at nanoscale. PMID:25046745

Effect of porous structure of catalyst layer on effective oxygen diffusion coefficient in polymer electrolyte fuel cell

NASA Astrophysics Data System (ADS)

Inoue, Gen; Kawase, Motoaki

2016-09-01

It is important to reduce the oxygen diffusion resistance through PEFC porous electrode, because it is the key to reduce the PEFC cost. However, the gas diffusion coefficient of CL is lower than MPL in spite of framework consisted of same carbon blacks. In this study, in order to understand the reasons of the lower gas diffusion performance of CL, the relationship between a carbon black agglomerate structure and ionomer adhesion condition is evaluated by a numerical analysis with an actual reconstructed structure and a simulated structure. As a result, the gas diffusion property of CL strongly depends on the ionomer adhesion shape. In the case of adhesion shape with the same curvature of ionomer interface, each pore can not be connected enough. So the pore tortuosity increases. Moreover, in the case of existence of inefficient large pores formed by carbon black agglomerate and ununiformly coated ionomer, the gas diffusion performance decrease rapidly. As the measurement values in actual CL are almost equal to that with model structure with inefficient large pores. These characteristics can be confirmed by actual cross-section image obtained by FIB-SEM.

An improved model of fission gas atom transport in irradiated uranium dioxide

NASA Astrophysics Data System (ADS)

Shea, J. H.

2018-04-01

The hitherto standard approach to predicting fission gas release has been a pure diffusion gas atom transport model based upon Fick's law. An additional mechanism has subsequently been identified from experimental data at high burnup and has been summarised in an empirical model that is considered to embody a so-called fuel matrix 'saturation' phenomenon whereby the fuel matrix has become saturated with fission gas so that the continued addition of extra fission gas atoms results in their expulsion from the fuel matrix into the fuel rod plenum. The present paper proposes a different approach by constructing an enhanced fission gas transport law consisting of two components: 1) Fick's law and 2) a so-called drift term. The new transport law can be shown to be effectively identical in its predictions to the 'saturation' approach and is more readily physically justifiable. The method introduces a generalisation of the standard diffusion equation which is dubbed the Drift Diffusion Equation. According to the magnitude of a dimensionless Péclet number, P, the new equation can vary from pure diffusion to pure drift, which latter represents a collective motion of the fission gas atoms through the fuel matrix at a translational velocity. Comparison is made between the saturation and enhanced transport approaches. Because of its dependence on P, the Drift Diffusion Equation is shown to be more effective at managing the transition from one type of limiting transport phenomenon to the other. Thus it can adapt appropriately according to the reactor operation.

Gauge calibration by diffusion

NASA Technical Reports Server (NTRS)

Brock, F. J.; Feakes, F. (Inventor)

1968-01-01

Vacuum gage calibration by diffusing a known quantity of gas through a heated barrier into a gauge is examined. The gas flow raises the pressure in the gauge to known level and is then compared with the gauge's pressure reading.

Measurement of hyperpolarized gas diffusion at very short time scales

PubMed Central

Carl, Michael; Wilson Miller, G.; Mugler, John P.; Rohrbaugh, Scott; Tobias, William A.; Cates, Gordon D.

2007-01-01

We present a new pulse sequence for measuring very-short-time-scale restricted diffusion of hyperpolarized noble gases. The pulse sequence is based on concatenating a large number of bipolar diffusion-sensitizing gradients to increase the diffusion attenuation of the MR signal while maintaining a fundamentally short diffusion time. However, it differs in several respects from existing methods that use oscillating diffusion gradients for this purpose. First, a wait time is inserted between neighboring pairs of gradient pulses; second, consecutive pulse pairs may be applied along orthogonal axes; and finally, the diffusion-attenuated signal is not simply read out at the end of the gradient train but is periodically sampled during the wait times between neighboring pulse pairs. The first two features minimize systematic differences between the measured (apparent) diffusion coefficient and the actual time-dependent diffusivity, while the third feature optimizes the use of the available MR signal to improve the precision of the diffusivity measurement in the face of noise. The benefits of this technique are demonstrated using theoretical calculations, Monte-Carlo simulations of gas diffusion in simple geometries, and experimental phantom measurements in a glass sphere containing hyperpolarized 3He gas. The advantages over the conventional single-bipolar approach were found to increase with decreasing diffusion time, and thus represent a significant step toward making accurate surface-to-volume measurements in the lung airspaces. PMID:17936048

Tortuosity measurement and the effects of finite pulse widths on xenon gas diffusion NMR studies of porous media

NASA Technical Reports Server (NTRS)

Mair, R. W.; Hurlimann, M. D.; Sen, P. N.; Schwartz, L. M.; Patz, S.; Walsworth, R. L.

2001-01-01

We have extended the utility of NMR as a technique to probe porous media structure over length scales of approximately 100-2000 microm by using the spin 1/2 noble gas 129Xe imbibed into the system's pore space. Such length scales are much greater than can be probed with NMR diffusion studies of water-saturated porous media. We utilized Pulsed Gradient Spin Echo NMR measurements of the time-dependent diffusion coefficient, D(t), of the xenon gas filling the pore space to study further the measurements of both the pore surface-area-to-volume ratio, S/V(p), and the tortuosity (pore connectivity) of the medium. In uniform-size glass bead packs, we observed D(t) decreasing with increasing t, reaching an observed asymptote of approximately 0.62-0.65D(0), that could be measured over diffusion distances extending over multiple bead diameters. Measurements of D(t)/D(0) at differing gas pressures showed this tortuosity limit was not affected by changing the characteristic diffusion length of the spins during the diffusion encoding gradient pulse. This was not the case at the short time limit, where D(t)/D(0) was noticeably affected by the gas pressure in the sample. Increasing the gas pressure, and hence reducing D(0) and the diffusion during the gradient pulse served to reduce the previously observed deviation of D(t)/D(0) from the S/V(p) relation. The Pade approximation is used to interpolate between the long and short time limits in D(t). While the short time D(t) points lay above the interpolation line in the case of small beads, due to diffusion during the gradient pulse on the order of the pore size, it was also noted that the experimental D(t) data fell below the Pade line in the case of large beads, most likely due to finite size effects.

Effect of grain morphology on gas bubble swelling in UMo fuels – A 3D microstructure dependent Booth model

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

Hu, Shenyang; Burkes, Douglas; Lavender, Curt A.

2016-11-01

A three dimensional microstructure dependent swelling model is developed for studying the fission gas swelling kinetics in irradiated nuclear fuels. The model is extended from the Booth model [1] in order to investigate the effect of heterogeneous microstructures on gas bubble swelling kinetics. As an application of the model, the effect of grain morphology, fission gas diffusivity, and spatial dependent fission rate on swelling kinetics are simulated in UMo fuels. It is found that the decrease of grain size, the increase of grain aspect ratio for the grain having the same volume, and the increase of fission gas diffusivity (fissionmore » rate) cause the increase of swelling kinetics. Other heterogeneities such as second phases and spatial dependent thermodynamic properties including diffusivity of fission gas, sink and source strength of defects could be naturally integrated into the model to enhance the model capability.« less

Purging of multilayer insulation by gas diffusion

NASA Technical Reports Server (NTRS)

Sumner, I. E.; Spuckler, C. M.

1976-01-01

An experimental investigation was conducted to determine the time required to purge a multilayer insulation (MLI) panel with gaseous helium by means of gas diffusion to obtain a condensable (nitrogen) gas concentration of less than 1 percent within the panel. Two flat, rectangular MLI panel configurations, one incorporating a butt joint, were tested. The insulation panels consisted of 15 double-aluminized Mylar radiation shields separated by double silk net spacers. The test results indicated that the rate which the condensable gas concentration at the edge or at the butt joint of an MLI panel was reduced was a significant factor in the total time required to reduce the condensable gas concentration within the panel to less than 1 percent. The experimental data agreed well with analytical predictions made by using a simple, one-dimensional gas diffusion model in which the boundary conditions at the edge of the MLI panel were time dependent.

CHEMKIN2. General Gas-Phase Chemical Kinetics

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

Rupley, F.M.

1992-01-24

CHEMKIN is a high-level tool for chemists to use to describe arbitrary gas-phase chemical reaction mechanisms and systems of governing equations. It remains, however, for the user to select and implement a solution method; this is not provided. It consists of two major components: the Interpreter and the Gas-phase Subroutine Library. The Interpreter reads a symbolic description of an arbitrary, user-specified chemical reaction mechanism. A data file is generated which forms a link to the Gas-phase Subroutine Library, a collection of about 200 modular subroutines which may be called to return thermodynamic properties, chemical production rates, derivatives of thermodynamic properties,more » derivatives of chemical production rates, or sensitivity parameters. Both single and double precision versions of CHEMKIN are included. Also provided is a set of FORTRAN subroutines for evaluating gas-phase transport properties such as thermal conductivities, viscosities, and diffusion coefficients. These properties are an important part of any computational simulation of a chemically reacting flow. The transport properties subroutines are designed to be used in conjunction with the CHEMKIN Subroutine Library. The transport properties depend on the state of the gas and on certain molecular parameters. The parameters considered are the Lennard-Jones potential well depth and collision diameter, the dipole moment, the polarizability, and the rotational relaxation collision number.« less

Method of independently operating a group of stages within a diffusion cascade

DOEpatents

Benedict, Manson; Fruit, Allen J.; Levey, Horace B.

1976-06-08

1. A method of operating a group of the diffusion stages of a productive diffusion cascade with countercurrent flow, said group comprising a top and a bottom stage, which comprises isolating said group from said cascade, circulating the diffused gas produced in said top stage to the feed of said bottom stage while at the same time circulating the undiffused gas from said bottom stage to the feed of said top stage whereby major changes in

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

Karpetis, Adionos N.; Chen, J. Y.; Barlow, Robert S.

Previously unpublished results from multiscalar point measurements in the series of piloted CH{sub 4}/air jet flames [R.S. Barlow, J.H. Frank, Proc. Combust. Inst. 27 (1998) 1087-1095] are presented and analyzed. The emphasis is on features of the data that reveal the relative importance of molecular diffusion and turbulent transport in these flames. The complete series A-F is considered. This includes laminar, transitional, and turbulent flames spanning a range in Reynolds number from 1100 to 44,800. Results on conditional means of species mass fractions, the differential diffusion parameter, and the state of the water-gas shift reaction all show that there ismore » an evolution in these flames from a scalar structure dominated by molecular diffusion to one dominated by turbulent transport. Long records of 6000 single-point samples at each of several selected locations in flame D are used to quantify the cross-stream (radial) dependence of conditional statistics of measured scalars. The cross-stream dependence of the conditional scalar dissipation is determined from 6000-shot, line-imaging measurements at selected locations. The cross-stream dependence of reactive scalars, which is most significant in the near field of the jet flame, is attributed to radial differences in both convective and local time scales of the flow. Results illustrate some potential limitations of common modeling assumptions when applied to laboratory-scale flames and, thus, provide a more complete context for interpretation of comparisons between experiments and model calculations.« less

Prediction and validation of diffusion coefficients in a model drug delivery system using microsecond atomistic molecular dynamics simulation and vapour sorption analysis.

PubMed

Forrey, Christopher; Saylor, David M; Silverstein, Joshua S; Douglas, Jack F; Davis, Eric M; Elabd, Yossef A

2014-10-14

Diffusion of small to medium sized molecules in polymeric medical device materials underlies a broad range of public health concerns related to unintended leaching from or uptake into implantable medical devices. However, obtaining accurate diffusion coefficients for such systems at physiological temperature represents a formidable challenge, both experimentally and computationally. While molecular dynamics simulation has been used to accurately predict the diffusion coefficients, D, of a handful of gases in various polymers, this success has not been extended to molecules larger than gases, e.g., condensable vapours, liquids, and drugs. We present atomistic molecular dynamics simulation predictions of diffusion in a model drug eluting system that represent a dramatic improvement in accuracy compared to previous simulation predictions for comparable systems. We find that, for simulations of insufficient duration, sub-diffusive dynamics can lead to dramatic over-prediction of D. We present useful metrics for monitoring the extent of sub-diffusive dynamics and explore how these metrics correlate to error in D. We also identify a relationship between diffusion and fast dynamics in our system, which may serve as a means to more rapidly predict diffusion in slowly diffusing systems. Our work provides important precedent and essential insights for utilizing atomistic molecular dynamics simulations to predict diffusion coefficients of small to medium sized molecules in condensed soft matter systems.

Anisotropic Rotational Diffusion Studied by Nuclear Spin Relaxation and Molecular Dynamics Simulation: An Undergraduate Physical Chemistry Laboratory

ERIC Educational Resources Information Center

Fuson, Michael M.

2017-01-01

Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…

H2 Detection via Polarography

NASA Technical Reports Server (NTRS)

Dominquez, Jesus; Barile, Ron

2006-01-01

Polarography is the measurement of the current that flows in solution as a function of an applied voltage. The actual form of the observed polarographic current depends upon the manner in which the voltage is applied and on the characteristics of the working electrode. The new gas polarographic H2 sensor shows a current level increment with concentration of the gaseous H2 similar to those relating to metal ions in liquid electrolytes in well-known polarography. This phenomenon is caused by the fact that the diffusion of the gaseous H2 through a gas diffusion hole built in the sensor is a rate-determining step in the gaseous-hydrogen sensing mechanism. The diffusion hole artificially limits the diffusion of the gaseous H2 toward the electrode located at the sensor cavity. This gas polarographic H2 sensor is actually an electrochemical-pumping cell since the gaseous H2 is in fact pumped via the electrochemical driving force generated between the electrodes. Gaseous H2 enters the diffusion hole and reaches the first electrode (anode) located in the sensor cavity to be transformed into an H ions or protons; H ions pass through the electrolyte and reach the second electrode (cathode) to be reformed to gaseous H2. Gas polarographic O2 sensors are commercially available; a gas polarographic O2 sensor was used to prove the feasibility of building a new gas polarographic H2 sensor.

Relaxation and diffusion of perfluorocarbon gas mixtures with oxygen for lung MRI

NASA Astrophysics Data System (ADS)

Chang, Yulin V.; Conradi, Mark S.

2006-08-01

We report measurements of free diffusivity D0 and relaxation times T1 and T2 for pure C 2F 6 and C 3F 8 and their mixtures with oxygen. A simplified relaxation theory is presented and used to fit the data. The results enable spatially localized relaxation time measurements to determine the local gas concentration in lung MR images, so the free diffusivity D0 is then known. Comparison of the measured diffusion to D0 will express the extent of diffusion restriction and allow the local surface-to-volume ratio to be found.

OH+ and H2O+: Probes of the Molecular Hydrogen Fraction and Cosmic-Ray Ionization Rate

NASA Astrophysics Data System (ADS)

Indriolo, Nick; Neufeld, D. A.; Gerin, M.; PRISMAS; WISH

2014-01-01

The fast ion-molecule chemistry that occurs in the interstellar medium (ISM) is initiated by cosmic-ray ionization of both atomic and molecular hydrogen. Species that are near the beginning of the network of interstellar chemistry such as the oxygen-bearing ions OH+ and H2O+ can be useful probes of the cosmic-ray ionization rate. This parameter is of particular interest as, to some extent, it controls the abundances of several molecules. Using observations of OH+ and H2O+ made with HIFI on board Herschel, we have inferred the cosmic-ray ionization rate of atomic hydrogen in multiple distinct clouds along 12 Galactic sight lines. These two molecules also allow us to determine the molecular hydrogen fraction (amount of hydrogen nuclei in H2 versus H) as OH+ and H2O+ abundances are dependent on the competition between dissociative recombination with electrons and hydrogen abstraction reactions involving H2. Our observations of OH+ and H2O+ indicate environments where H2 accounts for less than 10% of the available hydrogen nuclei, suggesting that these species primarily reside in the diffuse, atomic ISM. Average ionization rates in this gas are on the order of a few times 10-16 s-1, with most values in specific clouds above or below this average by a factor of 3 or so. This result is in good agreement with the most up-to-date determination of the distribution of cosmic-ray ionization rates in diffuse molecular clouds as inferred from observations of H3+.

Diffusion of Supercritical Fluids through Single-Layer Nanoporous Solids: Theory and Molecular Simulations.

PubMed

Oulebsir, Fouad; Vermorel, Romain; Galliero, Guillaume

2018-01-16

With the advent of graphene material, membranes based on single-layer nanoporous solids appear as promising devices for fluid separation, be it liquid or gaseous mixtures. The design of such architectured porous materials would greatly benefit from accurate models that can predict their transport and separation properties. More specifically, there is no universal understanding of how parameters such as temperature, fluid loading conditions, or the ratio of the pore size to the fluid molecular diameter influence the permeation process. In this study, we address the problem of pure supercritical fluids diffusing through simplified models of single-layer porous materials. Basically, we investigate a toy model that consists of a single-layer lattice of Lennard-Jones interaction sites with a slit gap of controllable width. We performed extensive equilibrium and biased molecular dynamics simulations to document the physical mechanisms involved at the molecular scale. We propose a general constitutive equation for the diffusional transport coefficient derived from classical statistical mechanics and kinetic theory, which can be further simplified in the ideal gas limit. This transport coefficient relates the molecular flux to the fluid density jump across the single-layer membrane. It is found to be proportional to the accessible surface porosity of the single-layer porous solid and to a thermodynamic factor accounting for the inhomogeneity of the fluid close to the pore entrance. Both quantities directly depend on the potential of mean force that results from molecular interactions between solid and fluid atoms. Comparisons with the simulations data show that the kinetic model captures how narrowing the pore size below the fluid molecular diameter lowers dramatically the value of the transport coefficient. Furthermore, we demonstrate that our general constitutive equation allows for a consistent interpretation of the intricate effects of temperature and fluid loading conditions on the permeation process.

Transient diffraction grating measurements of molecular diffusion in the undergraduate laboratory

NASA Astrophysics Data System (ADS)

Spiegel, Daniel R.; Tuli, Santona

2011-07-01

Diffusion is a central process in many biological, chemical, and physical systems. We describe an experiment that employs the interference of laser beams to allow the measurement of molecular diffusion on submillimeter length scales. The interference fringes of two intersecting pump beams within a dye solution create a sinusoidal distribution of long-lived molecular excited states. A third probe beam is incident at a wavelength at which the indices of refraction of the ground and excited states are different, so the probe beam diffracts from the spatially periodic excited-state pattern. After the pump beams are switched off, the excited-state periodicity washes out as the system diffuses back to equilibrium. The molecular diffusion constant is obtained from the rate constant of the exponential decay of the diffracted beam. It is also possible to measure the excited-state lifetime.

Process for forming a chromium diffusion portion and articles made therefrom

DOEpatents

Helmick, David Andrew; Cavanaugh, Dennis William; Feng, Ganjiang; Bucci, David Vincent

2012-09-11

In one embodiment, a method for forming an article with a diffusion portion comprises: forming a slurry comprising chromium and silicon, applying the slurry to the article, and heating the article to a sufficient temperature and for a sufficient period of time to diffuse chromium and silicon into the article and form a diffusion portion comprising silicon and a microstructure comprising .alpha.-chromium. In one embodiment, a gas turbine component comprises: a superalloy and a diffusion portion having a depth of less than or equal to 60 .mu.m measured from the superalloy surface into the gas turbine component. The diffusion portion has a diffusion surface having a microstructure comprising greater than or equal to 40% by volume .alpha.-chromium.

Transient Electromagnetic Modelling and Imaging of Thin Resistive Structures: Applications for Gas Hydrate Assessment

NASA Astrophysics Data System (ADS)

Swidinsky, Andrei

Gas hydrates are a solid, ice-like mixture of water and low molecular weight hydrocarbons. They are found under the permafrost and to a far greater extent under the ocean, usually at water depths greater than 300m. Hydrates are a potential energy resource, a possible factor in climate change, and a geohazard. For these reasons, it is critical that gas hydrate deposits are quantitatively assessed so that their concentrations, locations and distributions may be established. Due to their ice-like nature, hydrates are electrically insulating. Consequently, a method which remotely detects changes in seafloor electrical conductivity, such as marine controlled source electromagnetics (CSEM), is a useful geophysical tool for marine gas hydrate exploration. Hydrates are geometrically complex structures. Advanced electromagnetic modelling and imaging techniques are crucial for proper survey design and data interpretation. I develop a method to model thin resistive structures in conductive host media which may be useful in building approximate geological models of gas hydrate deposits using arrangements of multiple, bent sheets. I also investigate the possibility of interpreting diffusive electromagnetic data using seismic imaging techniques. To be processed in this way, such data must first be transformed into its non-diffusive, seismic-like counterpart. I examine such a transform from both an analytical and a numerical point of view, focusing on methods to overcome inherent numerical instabilities. This is the first step to applying seismic processing techniques to CSEM data to rapidly and efficiently image resistive gas hydrate structures. The University of Toronto marine electromagnetics group has deployed a permanent marine CSEM array offshore Vancouver Island, in the framework of the NEPTUNE Canada cabled observatory, for the purposes of monitoring gas hydrate deposits. In this thesis I also propose and examine a new CSEM survey technique for gas hydrate which would make use of the stationary seafloor transmitter already on the seafloor, along with a cabled receiver array, towed from a ship. I furthermore develop a modelling algorithm to examine the electromagnetic effects of conductive borehole casings which have been proposed to be placed in the vicinity of this permanent marine CSEM array, and make preliminary recommendations about their locations.

Molecular Diffusion in Plasma Membranes of Primary Lymphocytes Measured by Fluorescence Correlation Spectroscopy.

PubMed

Staaf, Elina; Bagawath-Singh, Sunitha; Johansson, Sofia

2017-02-01

Fluorescence correlation spectroscopy (FCS) is a powerful technique for studying the diffusion of molecules within biological membranes with high spatial and temporal resolution. FCS can quantify the molecular concentration and diffusion coefficient of fluorescently labeled molecules in the cell membrane. This technique has the ability to explore the molecular diffusion characteristics of molecules in the plasma membrane of immune cells in steady state (i.e., without processes affecting the result during the actual measurement time). FCS is suitable for studying the diffusion of proteins that are expressed at levels typical for most endogenous proteins. Here, a straightforward and robust method to determine the diffusion rate of cell membrane proteins on primary lymphocytes is demonstrated. An effective way to perform measurements on antibody-stained live cells and commonly occurring observations after acquisition are described. The recent advancements in the development of photo-stable fluorescent dyes can be utilized by conjugating the antibodies of interest to appropriate dyes that do not bleach extensively during the measurements. Additionally, this allows for the detection of slowly diffusing entities, which is a common feature of proteins expressed in cell membranes. The analysis procedure to extract molecular concentration and diffusion parameters from the generated autocorrelation curves is highlighted. In summary, a basic protocol for FCS measurements is provided; it can be followed by immunologists with an understanding of confocal microscopy but with no other previous experience of techniques for measuring dynamic parameters, such as molecular diffusion rates.

A Three Parsec-Scale Jet-Driven Outflow from Sgr A

NASA Technical Reports Server (NTRS)

Yusef-Zadeh, F.; Arendt, R.; Bushouse, H.; Cotton, W.; Haggard, D.; Pound, M. W.; Roberts, D. A.; Royster, M.; Wardle, M.

2012-01-01

The compact radio source Sgr A* is coincident with a 4x 10(exp 6) solar Mass black hole at the dynamical center of the Galaxy and is surrounded by dense orbiting ionized and molecular gas. We present high resolution radio continuum images of the central 3' and report a faint continuous linear structure centered on Sgr A*. This feature is rotated by 28 deg in PA with respect to the Galactic plane. A number of weak blobs of radio emission with X-ray counterparts are detected along the axis of the linear structure. In addition, the continuous linear feature appears to be terminated symmetrically by two linearly polarized structures at 8.4 GHz, approx 75" from Sgr A*. The linear structure is best characterized by a mildly relativistic jet-driven outflow from Sgr A*, and an outflow rate 10(exp 6) solar M / yr. The near and far-sides of the jet are interacting with orbiting ionized and molecular gas over the last 1-3 hundred years and are responsible for the origin of a 2" hole, the "minicavity", where disturbed kinematics, enhanced FeII/III line emission, and diffuse X-ray gas have been detected. The estimated kinetic luminosity of the outflow is approx 1.2 X 10(exp 41) erg/s which can produce the Galactic center X-ray flash that has recently been identified

String-like collective motion in the α- and β-relaxation of a coarse-grained polymer melt

NASA Astrophysics Data System (ADS)

Pazmiño Betancourt, Beatriz A.; Starr, Francis W.; Douglas, Jack F.

2018-03-01

Relaxation in glass-forming liquids occurs as a multi-stage hierarchical process involving cooperative molecular motion. First, there is a "fast" relaxation process dominated by the inertial motion of the molecules whose amplitude grows upon heating, followed by a longer time α-relaxation process involving both large-scale diffusive molecular motion and momentum diffusion. Our molecular dynamics simulations of a coarse-grained glass-forming polymer melt indicate that the fast, collective motion becomes progressively suppressed upon cooling, necessitating large-scale collective motion by molecular diffusion for the material to relax approaching the glass-transition. In each relaxation regime, the decay of the collective intermediate scattering function occurs through collective particle exchange motions having a similar geometrical form, and quantitative relationships are derived relating the fast "stringlet" collective motion to the larger scale string-like collective motion at longer times, which governs the temperature-dependent activation energies associated with both thermally activated molecular diffusion and momentum diffusion.

Gas diffusivity and permeability through the firn column at Summit, Greenland: measurements and comparison to microstructural properties

NASA Astrophysics Data System (ADS)

Adolph, A. C.; Albert, M. R.

2014-02-01

The physical structure of polar firn plays a key role in the mechanisms by which glaciers and ice sheets preserve a natural archive of past atmospheric composition. This study presents the first measurements of gas diffusivity and permeability along with microstructural information measured from the near-surface firn through the firn column to pore close-off. Both fine- and coarse-grained firn from Summit, Greenland are included in this study to investigate the variability in firn caused by seasonal and storm-event layering. Our measurements reveal that the porosity of firn (derived from density) is insufficient to describe the full profiles of diffusivity and permeability, particularly at porosity values above 0.5. Thus, even a model that could perfectly predict the density profile would be insufficient for application to issues involving gas transport. The measured diffusivity profile presented here is compared to two diffusivity profiles modeled from firn air measurements from Summit. Because of differences in scale and in firn processes between the true field situation, firn modeling, and laboratory measurements, the results follow a similar overall pattern but do not align; our results constitute a lower bound on diffusive transport. In comparing our measurements of both diffusivity and permeability to previous parameterizations from numerical 3-D lattice-Boltzmann modeling, it is evident that the previous relationships to porosity are likely site-specific. We present parameterizations relating diffusivity and permeability to porosity as a possible tool, though use of direct measurements would be far more accurate when feasible. The relationships between gas transport properties and microstructural properties are characterized and compared to existing relationships for general porous media, specifically the Katz-Thompson (KT), Kozeny-Carman (KC), and Archie's law approximations. While those approximations can capture the general trend of gas transport relationships, they result in high errors for individual samples and fail to fully describe firn variability, particularly the differences between coarse- and fine-grained firn. We present a direct power law relationship between permeability and gas diffusivity based on our co-located measurements; further research will indicate if this type of relationship is site-specific. This set of measurements and relationships contributes a unique starting point for future investigations in developing more physically based models of firn gas transport.

Magnetic resonance imaging of convection in laser-polarized xenon

NASA Technical Reports Server (NTRS)

Mair, R. W.; Tseng, C. H.; Wong, G. P.; Cory, D. G.; Walsworth, R. L.

2000-01-01

We demonstrate nuclear magnetic resonance (NMR) imaging of the flow and diffusion of laser-polarized xenon (129Xe) gas undergoing convection above evaporating laser-polarized liquid xenon. The large xenon NMR signal provided by the laser-polarization technique allows more rapid imaging than one can achieve with thermally polarized gas-liquid systems, permitting shorter time-scale events such as rapid gas flow and gas-liquid dynamics to be observed. Two-dimensional velocity-encoded imaging shows convective gas flow above the evaporating liquid xenon, and also permits the measurement of enhanced gas diffusion near regions of large velocity variation.

Measurements of True Leak Rates of MEMS Packages

PubMed Central

Han, Bongtae

2012-01-01

Gas transport mechanisms that characterize the hermetic behavior of MEMS packages are fundamentally different depending upon which sealing materials are used in the packages. In metallic seals, gas transport occurs through a few nanoscale leak channels (gas conduction) that are produced randomly during the solder reflow process, while gas transport in polymeric seals occurs through the bulk material (gas diffusion). In this review article, the techniques to measure true leak rates of MEMS packages with the two sealing materials are described and discussed: a Helium mass spectrometer based technique for metallic sealing and a gas diffusion based model for polymeric sealing. PMID:22736994

Thermal conductivity and thermal diffusivity of methane hydrate formed from compacted granular ice

NASA Astrophysics Data System (ADS)

Zhao, Jie; Sun, Shicai; Liu, Changling; Meng, Qingguo

2018-05-01

Thermal conductivity and thermal diffusivity of pure methane hydrate samples, formed from compacted granular ice (0-75 μm), and were measured simultaneously by the transient plane source (TPS) technique. The temperature dependence was measured between 263.15 and 283.05 K, and the gas-phase pressure dependence was measured between 2 and 10 MPa. It is revealed that the thermal conductivity of pure methane hydrate exhibits a positive trend with temperature and increases from 0.4877 to 0.5467 W·m-1·K-1. The thermal diffusivity of methane hydrate has inverse dependence on temperature and the values in the temperature range from 0.2940 to 0.3754 mm2·s-1, which is more than twice that of water. The experimental results show that the effects of gas-phase pressure on the thermal conductivity and thermal diffusivity are very small. Thermal conductivity of methane hydrate is found to have weakly positive gas-phase pressure dependence, whereas the thermal diffusivity has slightly negative trend with gas-phase pressure.

Chamber measurement of surface-atmosphere trace gas exchange: Numerical evaluation of dependence on soil, interfacial layer, and source/sink properties

NASA Astrophysics Data System (ADS)

Hutchinson, G. L.; Livingston, G. P.; Healy, R. W.; Striegl, R. G.

2000-04-01

We employed a three-dimensional finite difference gas diffusion model to simulate the performance of chambers used to measure surface-atmosphere trace gas exchange. We found that systematic errors often result from conventional chamber design and deployment protocols, as well as key assumptions behind the estimation of trace gas exchange rates from observed concentration data. Specifically, our simulations showed that (1) when a chamber significantly alters atmospheric mixing processes operating near the soil surface, it also nearly instantaneously enhances or suppresses the postdeployment gas exchange rate, (2) any change resulting in greater soil gas diffusivity, or greater partitioning of the diffusing gas to solid or liquid soil fractions, increases the potential for chamber-induced measurement error, and (3) all such errors are independent of the magnitude, kinetics, and/or distribution of trace gas sources, but greater for trace gas sinks with the same initial absolute flux. Finally, and most importantly, we found that our results apply to steady state as well as non-steady-state chambers, because the slow rate of gas diffusion in soil inhibits recovery of the former from their initial non-steady-state condition. Over a range of representative conditions, the error in steady state chamber estimates of the trace gas flux varied from -30 to +32%, while estimates computed by linear regression from non-steady-state chamber concentrations were 2 to 31% too small. Although such errors are relatively small in comparison to the temporal and spatial variability characteristic of trace gas exchange, they bias the summary statistics for each experiment as well as larger scale trace gas flux estimates based on them.

Chamber measurement of surface-atmosphere trace gas exchange--Numerical evaluation of dependence on soil interfacial layer, and source/sink products

USGS Publications Warehouse

Hutchinson, G.L.; Livingston, G.P.; Healy, R.W.; Striegl, Robert G.

2000-01-01

We employed a three-dimensional finite difference gas diffusion model to simulate the performance of chambers used to measure surface-atmosphere tace gas exchange. We found that systematic errors often result from conventional chamber design and deployment protocols, as well as key assumptions behind the estimation of trace gas exchange rates from observed concentration data. Specifically, our simulationshowed that (1) when a chamber significantly alters atmospheric mixing processes operating near the soil surface, it also nearly instantaneously enhances or suppresses the postdeployment gas exchange rate, (2) any change resulting in greater soil gas diffusivity, or greater partitioning of the diffusing gas to solid or liquid soil fractions, increases the potential for chamber-induced measurement error, and (3) all such errors are independent of the magnitude, kinetics, and/or distribution of trace gas sources, but greater for trace gas sinks with the same initial absolute flux. Finally, and most importantly, we found that our results apply to steady state as well as non-steady-state chambers, because the slow rate of gas diffusion in soil inhibits recovery of the former from their initial non-steady-state condition. Over a range of representative conditions, the error in steady state chamber estimates of the trace gas flux varied from -30 to +32%, while estimates computed by linear regression from non-steadystate chamber concentrations were 2 to 31% too small. Although such errors are relatively small in comparison to the temporal and spatial variability characteristic of trace gas exchange, they bias the summary statistics for each experiment as well as larger scale trace gas flux estimates based on them.

Numerical simulation of gas distribution in goaf under Y ventilation mode

NASA Astrophysics Data System (ADS)

Li, Shengzhou; Liu, Jun

2018-04-01

Taking the Y type ventilation of the working face as the research object, diffusion equation is introduced to simulate the diffusion characteristics of gas, using Navier-Stokes equation and Brinkman equation to simulate the gas flow in working face and goaf, the physical model of gas flow in coal mining face was established. With numerical simulation software COMSOL multiphysics methods, gas distribution in goaf under Y ventilation mode is simulated and gas distribution of the working face, the upper corner and goaf is analysised. The results show that the Y type ventilation system can effectively improve the corner gas accumulation and overrun problem.

Connecting the molecular scale to the continuum scale for diffusion processes in smectite-rich porous media.

PubMed

Bourg, Ian C; Sposito, Garrison

2010-03-15

In this paper, we address the manner in which the continuum-scale diffusive properties of smectite-rich porous media arise from their molecular- and pore-scale features. Our starting point is a successful model of the continuum-scale apparent diffusion coefficient for water tracers and cations, which decomposes it as a sum of pore-scale terms describing diffusion in macropore and interlayer "compartments." We then apply molecular dynamics (MD) simulations to determine molecular-scale diffusion coefficients D(interlayer) of water tracers and representative cations (Na(+), Cs(+), Sr(2+)) in Na-smectite interlayers. We find that a remarkably simple expression relates D(interlayer) to the pore-scale parameter δ(nanopore) ≤ 1, a constrictivity factor that accounts for the lower mobility in interlayers as compared to macropores: δ(nanopore) = D(interlayer)/D(0), where D(0) is the diffusion coefficient in bulk liquid water. Using this scaling expression, we can accurately predict the apparent diffusion coefficients of tracers H(2)0, Na(+), Sr(2+), and Cs(+) in compacted Na-smectite-rich materials.

Binary and ternary gas mixtures with temperature enhanced diffuse glow discharge characteristics for use in closing switches

DOEpatents

Christophorou, Loucas G.; Hunter, Scott R.

1990-01-01

An improvement to the gas mixture used in diffuse glow discharge closing switches is disclosed which includes binary and ternary gas mixtures which are formulated to exhibit decreasing electron attachment with increasing temperature. This increases the efficiency of the conductance of the glow discharge and further inhibits the formation of an arc.

Binary and ternary gas mixtures with temperature enhanced diffuse glow discharge characteristics for use in closing switches

DOEpatents

Christophorou, L.G.; Hunter, S.R.

1990-06-26

An improvement to the gas mixture used in diffuse glow discharge closing switches is disclosed which includes binary and ternary gas mixtures which are formulated to exhibit decreasing electron attachment with increasing temperature. This increases the efficiency of the conductance of the glow discharge and further inhibits the formation of an arc. 11 figs.

Binary and ternary gas mixtures with temperature enhanced diffuse glow discharge characteristics for use in closing switches

DOEpatents

Christophorou, L.G.; Hunter, S.R.

1988-06-28

An improvement to the gas mixture used in diffuse glow discharge closing switches is disclosed which includes binary and ternary gas mixtures which are formulated to exhibit decreasing electron attachment with increasing temperature. This increases the efficiency of the conductance of the glow discharge and further inhibits the formation of an arc. 11 figs.

Moisture contamination and welding parameter effects on flux cored arc welding diffusible hydrogen

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

Kiefer, J.J.

1994-12-31

Gas metal arc (GMAW) and flux cored arc (FCAW) welding are gas shielded semiautomatic processes widely used for achieving high productivity in steel fabrication. Contamination of the shielding has can occur due to poorly maintained gas distribution systems. Moisture entering as a gas contaminant is a source of hydrogen that can cause delayed cold cracking in welds. Limiting heat-affected zone hardness is one method of controlling cracking. Even this is based on some assumptions about the hydrogen levels in the weld. A study was conducted to investigate the effect of shielding gas moisture contamination and welding parameters on the diffusiblemore » hydrogen content of gas shielded flux cored arc welding. The total wire hydrogen of various electrodes was also tested and compared to the diffusible weld hydrogen. An empirical equation has been developed that estimates the diffusible hydrogen in weld metal for gas shielded flux cored arc welding. The equation is suitable for small diameter electrodes and welding parameter ranges commonly used for out-of-position welding. by combining this with the results from the total wire hydrogen tests, it is possible to estimate diffusible hydrogen directly from measured welding parameters, shielding gas dew point, and total hydrogen of the consumable. These equations are also useful for evaluating the effect of welding procedure variations from known baseline conditions.« less

STRUCTURAL VARIATION OF MOLECULAR GAS IN THE SAGITTARIUS ARM AND INTERARM REGIONS

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

Sawada, Tsuyoshi; Hasegawa, Tetsuo; Sugimoto, Masahiro

We have carried out survey observations toward the Galactic plane at l Almost-Equal-To 38 Degree-Sign in the {sup 12}CO and {sup 13}CO J = 1-0 lines using the Nobeyama Radio Observatory 45 m telescope. A wide area (0.{sup 0}8 Multiplication-Sign 0.{sup 0}8) was mapped with high spatial resolution (17''). The line of sight samples the gas in both the Sagittarius arm and the interarm regions. The present observations reveal how the structure and physical conditions vary across a spiral arm. We classify the molecular gas in the line of sight into two distinct components based on its appearance: the brightmore » and compact B component and the fainter and diffuse (i.e., more extended) D component. The B component is predominantly seen at the spiral arm velocities, while the D component dominates at the interarm velocities and is also found at the spiral arm velocities. We introduce the brightness distribution function and the brightness distribution index (BDI, which indicates the dominance of the B component) in order to quantify the map's appearance. The radial velocities of BDI peaks coincide with those of high {sup 12}CO J = 3-2/{sup 12}CO J = 1-0 intensity ratio (i.e., warm gas) and H II regions, and tend to be offset from the line brightness peaks at lower velocities (i.e., presumably downstream side of the arm). Our observations reveal that the gas structure at small scales changes across a spiral arm: bright and spatially confined structures develop in a spiral arm, leading to star formation at the downstream side, while extended emission dominates in the interarm region.« less

Molecular characterization of macrolide resistant Streptococcus pyogenes isolates from pharyngitis patients in Serbia.

PubMed

Opavski, Natasa; Gajic, Ina; Borek, Anna L; Obszańska, Katarzyna; Stanojevic, Maja; Lazarevic, Ivana; Ranin, Lazar; Sitkiewicz, Izabela; Mijac, Vera

2015-07-01

A steady increase in macrolide resistance in Streptococcus pyogenes, group A streptococci (GAS) was reported in Serbia during 2004-2009 (9.9%). However, there are no data on the molecular epidemiology of pharyngeal macrolide resistance GAS (MRGAS) isolates. Therefore, the aims of this first nationwide study were to examine the prevalence of macrolide resistance in Serbian GAS and to determine their resistance phenotypes, genotypes and clonal relationships. Overall 3893 non-duplicate pharyngeal S. pyogenes isolates from outpatients with GAS infection were collected throughout country during 2008 and 2009. Among 486 macrolide resistant pharyngeal isolates collected, 103 were further characterized. Macrolide resistance phenotypes and genotypes were determined by double-disk diffusion test and PCR, respectively. Strain relatedness was determined by emm typing, multilocus sequence typing (MLST), multilocus variable tandem repeat analysis (MLVA), phage profiling (PP) and virulence factor profiling (VFP). Overall, macrolide resistance among GAS isolates in Serbia was 12.5%. M phenotype was the most common (71.8%), followed by iMLS (18.4%) and cMLS (9.7%). Three clonal complexes--emm75/mefA/ST49, emm12/mefA/ST36 and emm77/ermA/tetO/ST63 comprised over 90% of the tested strains. Although MLVA, PP and VFP distinguished 10, 20 and 12 different patterns, respectively, cluster analysis disclosed only small differences between strains which belonged to the same emm/ST type. Our data indicate dominance of three major internationally widely disseminated macrolide resistant clones and a high genetic homogeneity among the Serbian MRGAS population. Continued surveillance of macrolide resistance and clonal composition in MRGAS in Serbia in future is necessary to determine stability of MRGAS clones and to guide therapy strategies. Copyright © 2015 Elsevier B.V. All rights reserved.

Plasma processes in inert gas thrusters

NASA Technical Reports Server (NTRS)

Kaufman, H. R.; Robinson, R. S.

1979-01-01

Inert gas thrusters, particularly with large diameters, have continued to be of interest for space propulsion applications. Two plasma processes are treated in this study: electron diffusion across magnetic fields and double ion production in inert-gas thrusters. A model is developed to describe electron diffusion across a magnetic field that is driven by both density and potential gradients, with Bohm diffusion used to predict the diffusion rate. This model has applications to conduction across magnetic fields inside a discharge chamber, as well as through a magnetic baffle region used to isolate a hollow cathode from the main chamber. A theory for double ion production is presented, which is not as complete as the electron diffusion theory described, but it should be a useful tool for predicting double ion sputter erosion. Correlations are developed that may be used, without experimental data, to predict double ion densities for the design of new and especially larger ion thrusters.

Physical Chemical Controls of Methane and other Hydrocarbon gases in Outer Solar System Water-Ice Systems

NASA Astrophysics Data System (ADS)

Osegovic, J. P.; Max, M. D.

2012-12-01

Saturn's moon Enceladus appear to have liquid water under its thin icy surface that has venting water and complex hydrocarbons. Jupiter's moon Europa is locked under a very thick layer of surface ice. Because Saturn's moon Titan contains abundant hydrocarbon gasses and liquids and both Saturn and Jupiter contain abundant hydrocarbon gases, it is likely that Europa also may have significant quantities of hydrocarbon gases in their water-ice systems. Both of these moons have the potential for life. We have begun to explore the impact that gas hydrate, which is a crystalline material composed of water and gas molecules, has on the availability of liquid water on a planet's surface: what conditions need to be present to initiate hydrate formation from a primordial selection of gases, salts, and water, how isolated hydrate systems evolve under the condition of mass transfer from ex-hydrate stability conditions to pro-hydrate stability conditions, the timespan of conditions that hydrate formation can host liquid solutions in an otherwise cooling regime; and the impact that additional chemistry, such as primitive chemosynthesis, may have on the sequestered hydrocarbon gases in hydrate. The analog for gas hydrate on these moons is the Permafrost hydrate system of Earth. Gas hydrate and water ice are stable in a compound cryosphere with ice extending downward from cold surface conditions to about the 273 K isotherm. Hydrate, depending on the mixture of gases in it, is stable from some depth below the surface to some isotherm that could be considerably in excess of 273 K. Salinity may strongly affect stability conditions. In order to estimate the thickness of the gas hydrate stability zone and its effect on 'planetary' heat flow, we model heat production as a function of mass flow. Variables are gravity, ice thickness, temperature of the surrounding medium (space, ice, and water), the thickness of the "ocean", the and the thermophysical properties of the gas being transferred. The model is constrained by the molecular diffusion rate of gas approaching the hydrate phase boundary. The heat produced or consumed by the hydrate system will affect the ice system and phase boundary. Fick's law can be used to model steady state diffusion. Flux is related to the diffusivity of the component and as a function of concentration and the distance over which the reactions take place. Initial model calculations indicate that in some cases, methane (ΔH = -56 kJ/mol for small molecules (CH4, N2, CO2, H2S) may affect the water-ice energy balance sufficiently to contribute to the maintenance of a deep ocean below ice. The effect of the presence of higher density hydrocarbons (ΔH = -72 kJ/mol for ethane and -126 kJ/mol for propane) accentuate the thermal transfer effect but may diffuse too slowly to be a thermal forcing agent in the hydrate system.

The structure of hydrophobic gas diffusion electrodes.

NASA Technical Reports Server (NTRS)

Giner, J.

1972-01-01

The 'flooded agglomerate' model of the Teflon-bonded gas diffusion electrode is discussed. A mathematical treatment of the 'flooded agglomerate' model is given; it can be used to predict the performance of the electrode as a function of measurable physical parameters.

Nitrogen-doped carbonaceous catalysts for gas-diffusion cathodes for alkaline aluminum-air batteries

NASA Astrophysics Data System (ADS)

Davydova, E. S.; Atamanyuk, I. N.; Ilyukhin, A. S.; Shkolnikov, E. I.; Zhuk, A. Z.

2016-02-01

Cobalt tetramethoxyphenyl porphyrin and polyacrylonitrile - based catalysts for oxygen reduction reaction were synthesized and characterized by means of SEM, TEM, XPS, BET, limited evaporation method, rotating disc and rotating ring-disc electrode methods. Half-cell and Al-air cell tests were carried out to determine the characteristics of gas-diffusion cathodes. Effect of active layer thickness and its composition on the characteristics of the gas-diffusion cathodes was investigated. Power density of 300 mW cm-2 was achieved for alkaline Al-air cell with an air-breathing polyacrylonitrile-based cathode.

Water diffusion in silicate glasses: the effect of glass structure

NASA Astrophysics Data System (ADS)

Kuroda, M.; Tachibana, S.

2016-12-01

Water diffusion in silicate melts (glasses) is one of the main controlling factors of magmatism in a volcanic system. Water diffusivity in silicate glasses depends on its own concentration. However, the mechanism causing those dependences has not been fully understood yet. In order to construct a general model for water diffusion in various silicate glasses, we performed water diffusion experiments in silica glass and proposed a new water diffusion model [Kuroda et al., 2015]. In the model, water diffusivity is controlled by the concentration of both main diffusion species (i.e. molecular water) and diffusion pathways, which are determined by the concentrations of hydroxyl groups and network modifier cations. The model well explains the water diffusivity in various silicate glasses from silica glass to basalt glass. However, pre-exponential factors of water diffusivity in various glasses show five orders of magnitude variations although the pre-exponential factor should ideally represent the jump frequency and the jump distance of molecular water and show a much smaller variation. Here, we attribute the large variation of pre-exponential factors to a glass structure dependence of activation energy for molecular water diffusion. It has been known that the activation energy depends on the water concentration [Nowak and Behrens, 1997]. The concentration of hydroxyls, which cut Si-O-Si network in the glass structure, increases with water concentration, resulting in lowering the activation energy for water diffusion probably due to more fragmented structure. Network modifier cations are likely to play the same role as water. With taking the effect of glass structure into account, we found that the variation of pre-exponential factors of water diffusivity in silicate glasses can be much smaller than the five orders of magnitude, implying that the diffusion of molecular water in silicate glasses is controlled by the same atomic process.

Development of a primary diffusion source of organic vapors for gas analyzer calibration

NASA Astrophysics Data System (ADS)

Lecuna, M.; Demichelis, A.; Sassi, G.; Sassi, M. P.

2018-03-01

The generation of reference mixtures of volatile organic compounds (VOCs) at trace levels (10 ppt-10 ppb) is a challenge for both environmental and clinical measurements. The calibration of gas analyzers for trace VOC measurements requires a stable and accurate source of the compound of interest. The dynamic preparation of gas mixtures by diffusion is a suitable method for fulfilling these requirements. The estimation of the uncertainty of the molar fraction of the VOC in the mixture is a key step in the metrological characterization of a dynamic generator. The performance of a dynamic generator was monitored over a wide range of operating conditions. The generation system was simulated by a model developed with computational fluid dynamics and validated against experimental data. The vapor pressure of the VOC was found to be one of the main contributors to the uncertainty of the diffusion rate and its influence at 10-70 kPa was analyzed and discussed. The air buoyancy effect and perturbations due to the weighing duration were studied. The gas carrier flow rate and the amount of liquid in the vial were found to play a role in limiting the diffusion rate. The results of sensitivity analyses were reported through an uncertainty budget for the diffusion rate. The roles of each influence quantity were discussed. A set of criteria to minimize the uncertainty contribution to the primary diffusion source (25 µg min-1) were estimated: carrier gas flow rate higher than 37.7 sml min-1, a maximum VOC liquid mass decrease in the vial of 4.8 g, a minimum residual mass of 1 g and vial weighing times of 1-3 min. With this procedure a limit uncertainty of 0.5% in the diffusion rate can be obtained for VOC mixtures at trace levels (10 ppt-10 ppb), making the developed diffusion vials a primary diffusion source with potential to become a new reference material for trace VOC analysis.

Trapped bubbles keep pumice afloat and gas diffusion makes pumice sink

NASA Astrophysics Data System (ADS)

Fauria, Kristen E.; Manga, Michael; Wei, Zihan

2017-02-01

Pumice can float on water for months to years - long enough for pumice to travel across oceans and facilitate the spread of species. Long-lived pumice floatation is unexpected, however, because pumice pores are highly connected and water wets volcanic glass. As a result, observations of long floating times have not been reconciled with predictions of rapid sinking. We propose a mechanism to resolve this paradox - the trapping of gas bubbles by water within the pumice. Gas trapping refers to the isolation of gas by water within pore throats such that the gas becomes disconnected from the atmosphere and unable to escape. We use X-ray microtomography to image partially saturated pumice and demonstrate that non-condensable gas trapping occurs in both ambient temperature and hot (500 °C) pumice. Furthermore, we show that the size distribution of trapped gas clusters matches predictions of percolation theory. Finally, we propose that diffusion of trapped gas determines pumice floatation time. Experimental measurements of pumice floatation support a diffusion control on pumice buoyancy and we find that floatation time τ scales as τ ∝ L2/Dθ2 where L is the characteristic length of pumice, D is the gas-water diffusion coefficient, and θ is pumice water saturation. A mechanistic understanding of pumice floatation is a step towards understanding how pumice is partitioned into floating and sinking components and provides an estimate for the lifetime of pumice rafts in the ocean.

Electron kinetics dependence on gas pressure in laser-induced oxygen plasma experiment: Theoretical analysis

NASA Astrophysics Data System (ADS)

Gamal, Yosr E. E.-D.; Abdellatif, Galila

2017-08-01

A study is performed to investigate the dependency of threshold intensity on gas pressure observed in the measurements of the breakdown of molecular oxygen that carried out by Phuoc (2000) [1]. In this experiment, the breakdown was induced by 532 nm laser radiation of pulse width 5.5 ns and spot size of 8.5 μm, in oxygen over a wide pressure range (190-3000 Torr). The analysis aimed to explore the electron kinetic reliance on gas pressure for the separate contribution of each of the gain and loss processes encountered in this study. The investigation is based on an electron cascade model applied previously in Gamal and Omar (2001) [2] and Gaabour et al. (2013) [3]. This model solves numerically a differential equation designates the time evolution of the electron energy distribution, and a set of rate equations that describe the change of excited states population. The numerical examination of the electron energy distribution function and its parameters revealed that photo-ionization of the excited molecules plays a significant role in enhancing the electron density growth rate over the whole tested gas pressure range. This process is off set by diffusion of electrons out of the focal volume in the low-pressure regime. At atmospheric pressure electron, collisional processes dominate and act mainly to populate the excited states. Hence photo-ionization becomes efficient and compete with the encountered loss processes (electron diffusion, vibrational excitation of the ground state molecules as well as two body attachments). At high pressures ( 3000 Torr) three body attachments are found to be the primary cause of losses which deplete the electron density and hence results in the slow decrease of the threshold intensity.

Pt-decorated zinc oxide nanorod arrays with graphitic carbon nitride nanosheets for highly efficient dual-functional gas sensing.

PubMed

Tian, Hailin; Fan, Huiqing; Ma, Jiangwei; Liu, Zhiyong; Ma, Longtao; Lei, Shenhui; Fang, Jiawen; Long, Changbai

2018-01-05

In this work, well-aligned ZnO nanorods were grown on the substrate of exfoliated g-C 3 N 4 nanosheets via a microwave-assisted hydrothermal synthesis, and then Pt/ZnO/g-C 3 N 4 nanostructures were obtained after the deposition of Pt nanoparticles. The growth of vertically ordered ZnO nanorods was occurred on g-C 3 N 4 nanosheets through the bonding interaction between Zn and N atoms, which was confirmed by XPS, FT-IR data and molecular orbital theory. The Pt/ZnO/g-C 3 N 4 nanostructures sensor exhibited the remarkable sensitivity, selectivity, and fast response/recovery time for air pollutants of ethanol and NO 2 . The application of Pt/ZnO/g-C 3 N 4 nanostructures could be used as a dual-functional gas sensor through the controlled working temperature. Besides, the Pt/ZnO/g-C 3 N 4 nanostructures sensor could be applied to the repeating detection of ethanol and NO 2 in the natural environment. The synergistic effect and improved the separation of electron-hole pairs in Pt/ZnO/g-C 3 N 4 nanostructures had been verified for the gas sensing mechanism. Additionally, Pt/ZnO/g-C 3 N 4 nanostructures revealed the excellent charge carriers transport properties in electrochemical impedance spectroscopy (EIS), such as the longer electron lifetime (τ n ), higher electron diffusion coefficient (D n ) and bigger effective diffusion length (L n ), which also played an important role for Pt/ZnO/g-C 3 N 4 nanostructures with striking gas sensing activities. Copyright © 2017 Elsevier B.V. All rights reserved.

The Effects of Grain Size and Temperature Distributions on the Formation of Interstellar Ice Mantles

NASA Astrophysics Data System (ADS)

Pauly, Tyler; Garrod, Robin T.

2016-02-01

Computational models of interstellar gas-grain chemistry have historically adopted a single dust-grain size of 0.1 micron, assumed to be representative of the size distribution present in the interstellar medium. Here, we investigate the effects of a broad grain-size distribution on the chemistry of dust-grain surfaces and the subsequent build-up of molecular ices on the grains, using a three-phase gas-grain chemical model of a quiescent dark cloud. We include an explicit treatment of the grain temperatures, governed both by the visual extinction of the cloud and the size of each individual grain-size population. We find that the temperature difference plays a significant role in determining the total bulk ice composition across the grain-size distribution, while the effects of geometrical differences between size populations appear marginal. We also consider collapse from a diffuse to a dark cloud, allowing dust temperatures to fall. Under the initial diffuse conditions, small grains are too warm to promote grain-mantle build-up, with most ices forming on the mid-sized grains. As collapse proceeds, the more abundant, smallest grains cool and become the dominant ice carriers; the large population of small grains means that this ice is distributed across many grains, with perhaps no more than 40 monolayers of ice each (versus several hundred assuming a single grain size). This effect may be important for the subsequent processing and desorption of the ice during the hot-core phase of star formation, exposing a significant proportion of the ice to the gas phase, increasing the importance of ice-surface chemistry and surface-gas interactions.

Understanding molecular structure dependence of exciton diffusion in conjugated small molecules

NASA Astrophysics Data System (ADS)

Li, Zi; Zhang, Xu; Woellner, Cristiano F.; Lu, Gang

2014-04-01

First-principles simulations are carried out to understand molecular structure dependence of exciton diffusion in a series of small conjugated molecules arranged in a disordered, crystalline, and blend structure. Exciton diffusion length (LD), lifetime, and diffusivity in four diketopyrrolopyrrole derivatives are calculated and the results compare very well with experimental values. The correlation between exciton diffusion and molecular structure is examined in detail. In the disordered molecule structure, a longer backbone length leads to a shorter exciton lifetime and a higher exciton diffusivity, but it does not change LD substantially. Removal of the end alkyl chains or the extra branch on the side alkyl chains reduces LD. In the crystalline structure, exciton diffusion exhibits a strong anisotropy whose origin can be elucidated from the intermolecular transition density interaction point of view. In the blend structure, LD increases with the crystalline ratios, which are estimated and consistent with the experimental results.

An anomalous extinction law in the Cep OB3b young cluster: Evidence for dust processing during gas dispersal

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

Allen, Thomas S.; Prchlik, Jakub J.; Megeath, S. Thomas

We determine the extinction law through Cep OB3b, a young cluster of 3000 stars undergoing gas dispersal. The extinction is measured toward 76 background K giants identified with MMT/Hectospec spectra. Color excess ratios were determined toward each of the giants using V and R photometry from the literature, g, r, i, and z photometry from the Sloan Digital Sky Survey and J, H, and K{sub s} photometry from the Two Micron All Sky Survey. These color excess ratios were then used to construct the extinction law through the dusty material associated with Cep OB3b. The extinction law through Cep OB3bmore » is intermediate between the R{sub V} = 3.1 and R{sub V} = 5 laws commonly used for the diffuse atomic interstellar medium and dense molecular clouds, respectively. The dependence of the extinction law on line-of-sight A{sub V} is investigated and we find the extinction law becomes shallower for regions with A{sub V} > 2.5 mag. We speculate that the intermediate dust law results from dust processing during the dispersal of the molecular cloud by the cluster.« less

Nonequilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition

NASA Astrophysics Data System (ADS)

Alavi, Saman; Ripmeester, J. A.

2010-04-01

Nonequilibrium, constant energy, constant volume (NVE) molecular dynamics simulations are used to study the decomposition of methane clathrate hydrate in contact with water. Under adiabatic conditions, the rate of methane clathrate decomposition is affected by heat and mass transfer arising from the breakup of the clathrate hydrate framework and release of the methane gas at the solid-liquid interface and diffusion of methane through water. We observe that temperature gradients are established between the clathrate and solution phases as a result of the endothermic clathrate decomposition process and this factor must be considered when modeling the decomposition process. Additionally we observe that clathrate decomposition does not occur gradually with breakup of individual cages, but rather in a concerted fashion with rows of structure I cages parallel to the interface decomposing simultaneously. Due to the concerted breakup of layers of the hydrate, large amounts of methane gas are released near the surface which can form bubbles that will greatly affect the rate of mass transfer near the surface of the clathrate phase. The effects of these phenomena on the rate of methane hydrate decomposition are determined and implications on hydrate dissociation in natural methane hydrate reservoirs are discussed.

Radiation Hydrodynamics with GIZMO: The Disruption of Giant Molecular Clouds by Stellar Radiation Pressure

NASA Astrophysics Data System (ADS)

Khatami, David; Hopkins, Philip F.

2016-01-01

We present a numerical implementation of radiation hydrodynamics for the meshless code GIZMO. The radiation transport is treated as an anisotropic diffusion process combined with radiation pressure effects, photoionization with heating and cooling routines, and a multifrequency treatment of an arbitrary number of sources. As a first application of the method, we investigate the disruption of giant molecular clouds by stellar radiative feedback. Specifically, what fraction of the gas must a GMC convert into stars to cause self-disruption? We test a range of cloud masses and sizes with several source luminosities to probe the effects of photoheating and radiation pressure on timescales shorter than the onset of the first supernovae. Observationally, only ~1-10% of gas is converted into stars, an inefficiency that is likely the result of feedback from newly formed stars. Whether photoheating or radiation pressure dominates is dependent on the given cloud properties. For denser clouds, we expect photoheating to play a negligible role with most of the feedback driven by radiation pressure. This work explores the necessary parameters a GMC must have in order for radiation pressure to be the main disruption process.

Molecular-beam sampling study of extinguishment of methane-air flames by dry chemicals

NASA Technical Reports Server (NTRS)

Knuth, E. L.; Ni, W.-F.; Seeger, C.

1982-01-01

The use of Al2O3, NaHCO3, KHCO3, NH4H2PO4 and KCl powders for the inhibition of a methane/oxygen diffusion flame is studied through measurement of composition and temperature profiles, using a molecular beam mass spectrometer sampling system. In order to obtain significant inhibition without extinguishing the flame, a powder feeding rate of 2 mg/liter of gas was used for KCl and Al2O3, and of 3 mg/liter of gas for the remaining powders. CH4, O2, N2, H2O and CO2 concentrations were measured by the mass spectrometer, while temperature was measured by the time-of-flight technique. For the powder feeding rates used, Al2O3 was the least and KCl and NH2H4PO2 the most effective in reducing temperature; in reaction-inhibition effectiveness, Al2O3 was again lowest while KCl was superior to all others. Because the KCl concentration was only 2/3 that of NH4H2PO4, it is recommended as the most effective temperature reducer and reaction inhibitor.

Milliscale Self-Integration of Megamolecule Biopolymers on a Drying Gas-Aqueous Liquid Crystalline Interface.

PubMed

Okeyoshi, Kosuke; Okajima, Maiko K; Kaneko, Tatsuo

2016-06-13

A drying environment is always a proposition faced by dynamic living organisms using water, which are driven by biopolymer-based micro- and macrostructures. Here, we introduce a drying process for aqueous liquid crystalline (LC) solutions composed of biopolymer with extremely high molecular weight components such as polysaccharides, cytoskeletal proteins, and DNA. On controlling the mobility of the LC microdomain, the solutions showed milliscale self-integration starting from the unstable gas-LC interface during drying. In particular, we first identified giant rod-like microdomains (∼1 μm diameter and more than 20 μm length) of the mega-molecular polysaccharide, sacran, which is remarkably larger than other polysaccharides. These microdomains led to the formation of a single milliscale macrodomain on the interface. In addition, the dried polymer films on a solid substrate also revealed that such integration depends on the size of the microdomain. We envision that this simple drying method will be useful not only for understanding the biopolymer hierarchization at the macroscale level but also for preparation of surfaces with direction controllability, as seen in living organisms, for use in various fields such as diffusion, mechanics, and photonics.

Nonequilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition.

PubMed

Alavi, Saman; Ripmeester, J A

2010-04-14

Nonequilibrium, constant energy, constant volume (NVE) molecular dynamics simulations are used to study the decomposition of methane clathrate hydrate in contact with water. Under adiabatic conditions, the rate of methane clathrate decomposition is affected by heat and mass transfer arising from the breakup of the clathrate hydrate framework and release of the methane gas at the solid-liquid interface and diffusion of methane through water. We observe that temperature gradients are established between the clathrate and solution phases as a result of the endothermic clathrate decomposition process and this factor must be considered when modeling the decomposition process. Additionally we observe that clathrate decomposition does not occur gradually with breakup of individual cages, but rather in a concerted fashion with rows of structure I cages parallel to the interface decomposing simultaneously. Due to the concerted breakup of layers of the hydrate, large amounts of methane gas are released near the surface which can form bubbles that will greatly affect the rate of mass transfer near the surface of the clathrate phase. The effects of these phenomena on the rate of methane hydrate decomposition are determined and implications on hydrate dissociation in natural methane hydrate reservoirs are discussed.

Percolation connectivity, pore size, and gas apparent permeability: Network simulations and comparison to experimental data

NASA Astrophysics Data System (ADS)

Li, M.; Tang, Y. B.; Bernabé, Y.; Zhao, J. Z.; Li, X. F.; Li, T.

2017-07-01

We modeled single-phase gas flow through porous media using percolation networks. Gas permeability is different from liquid permeability. The latter is only related to the geometry and topology of the pore space, while the former depends on the specific gas considered and varies with gas pressure. As gas pressure decreases, four flow regimes can be distinguished as viscous flow, slip flow, transition flow, and free molecular diffusion. Here we use a published conductance model presumably capable of predicting the flow rate of an arbitrary gas through a cylindrical pipe in the four regimes. We incorporated this model into pipe network simulations. We considered 3-D simple cubic, body-centered cubic, and face-centered cubic lattices, in which we varied the pipe radius distribution and the bond coordination number. Gas flow was simulated at different gas pressures. The simulation results showed that the gas apparent permeability kapp obeys an identical scaling law in all three lattices, kapp (z-zc)β, where the exponent β depends on the width of the pipe radius distribution, z is the mean coordination number, and zc its critical value at the percolation threshold. Surprisingly, (z-zc) had a very weak effect on the ratio of the apparent gas permeability to the absolute liquid permeability, kapp/kabs, suggesting that the Klinkenberg gas slippage correction factor is nearly independent of connectivity. We constructed models of kapp and kapp/kabs based on the observed power law and tested them by comparison with published experimental data on glass beads and other materials.

Effect of Ambipolar Diffusion on Ion Abundances in Contracting Protostellar Cores

NASA Astrophysics Data System (ADS)

Ciolek, Glenn E.; Mouschovias, Telemachos Ch.

1998-09-01

Numerical simulations and analytical solutions have established that ambipolar diffusion can reduce the dust-to-gas ratio in magnetically and thermally supercritical cores during the epoch of core formation. We study the effect that this has on the ion chemistry in contracting protostellar cores and present a simplified analytical method that allows one to calculate the ion power-law exponent k (≡d ln ni/d ln nn, where ni and nn are the ion and neutral densities, respectively) as a function of core density. We find that, as in earlier numerical simulations, no single value of k can adequately describe the ion abundance for nn <~ 109 cm-3, a result that is contrary to the ``canonical'' value of k = 1/2 found in previous static equilibrium chemistry calculations and often used to study the effect of ambipolar diffusion in interstellar clouds. For typical cloud and grain parameters, reduction of the abundance of grains results in k > 1/2 during the core formation epoch (densities <~105 cm-3). As a consequence, observations of the degree of ionization in cores could be used, in principle, to determine whether ambipolar diffusion is responsible for core formation in interstellar molecular clouds. For densities >>105 cm-3, k is generally <<1/2.

Cuticular gas exchange by Antarctic sea spiders.

PubMed

Lane, Steven J; Moran, Amy L; Shishido, Caitlin M; Tobalske, Bret W; Woods, H Arthur

2018-04-25

Many marine organisms and life stages lack specialized respiratory structures, like gills, and rely instead on cutaneous respiration, which they facilitate by having thin integuments. This respiratory mode may limit body size, especially if the integument also functions in support or locomotion. Pycnogonids, or sea spiders, are marine arthropods that lack gills and rely on cutaneous respiration but still grow to large sizes. Their cuticle contains pores, which may play a role in gas exchange. Here, we examined alternative paths of gas exchange in sea spiders: (1) oxygen diffuses across pores in the cuticle, a common mechanism in terrestrial eggshells, (2) oxygen diffuses directly across the cuticle, a common mechanism in small aquatic insects, or (3) oxygen diffuses across both pores and cuticle. We examined these possibilities by modeling diffusive oxygen fluxes across all pores in the body of sea spiders and asking whether those fluxes differed from measured metabolic rates. We estimated fluxes across pores using Fick's law parameterized with measurements of pore morphology and oxygen gradients. Modeled oxygen fluxes through pores closely matched oxygen consumption across a range of body sizes, which means the pores facilitate oxygen diffusion. Furthermore, pore volume scaled hypermetrically with body size, which helps larger species facilitate greater diffusive oxygen fluxes across their cuticle. This likely presents a functional trade-off between gas exchange and structural support, in which the cuticle must be thick enough to prevent buckling due to external forces but porous enough to allow sufficient gas exchange. © 2018. Published by The Company of Biologists Ltd.

Transport mechanisms of contaminants released from fine sediment in rivers

NASA Astrophysics Data System (ADS)

Cheng, Pengda; Zhu, Hongwei; Zhong, Baochang; Wang, Daozeng

2015-12-01

Contaminants released from sediment into rivers are one of the main problems to study in environmental hydrodynamics. For contaminants released into the overlying water under different hydrodynamic conditions, the mechanical mechanisms involved can be roughly divided into convective diffusion, molecular diffusion, and adsorption/desorption. Because of the obvious environmental influence of fine sediment (D_{90}= 0.06 mm), non-cohesive fine sediment, and cohesive fine sediment are researched in this paper, and phosphorus is chosen for a typical adsorption of a contaminant. Through theoretical analysis of the contaminant release process, according to different hydraulic conditions, the contaminant release coupling mathematical model can be established by the N-S equation, the Darcy equation, the solute transport equation, and the adsorption/desorption equation. Then, the experiments are completed in an open water flume. The simulation results and experimental results show that convective diffusion dominates the contaminant release both in non-cohesive and cohesive fine sediment after their suspension, and that they contribute more than 90 % of the total release. Molecular diffusion and desorption have more of a contribution for contaminant release from unsuspended sediment. In unsuspension sediment, convective diffusion is about 10-50 times larger than molecular diffusion during the initial stages under high velocity; it is close to molecular diffusion in the later stages. Convective diffusion is about 6 times larger than molecular diffusion during the initial stages under low velocity, it is about a quarter of molecular diffusion in later stages, and has a similar level with desorption/adsorption. In unsuspended sediment, a seepage boundary layer exists below the water-sediment interface, and various release mechanisms in that layer mostly dominate the contaminant release process. In non-cohesive fine sediment, the depth of that layer increases linearly with shear stress. In cohesive fine sediment, the range seepage boundary is different from that in non-cohesive sediment, and that phenomenon is more obvious under a lower shear stress.

Process for forming a chromium diffusion portion and articles made therefrom

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

Helmick, David Andrew; Cavanaugh, Dennis William; Feng, Ganjiang

In one embodiment, a method for forming an article with a diffusion portion comprises: forming a slurry comprising chromium and silicon, applying the slurry to the article, and heating the article to a sufficient temperature and for a sufficient period of time to diffuse chromium and silicon into the article and form a diffusion portion comprising silicon and a microstructure comprising .alpha.-chromium. In one embodiment, a gas turbine component comprises: a superalloy and a diffusion portion having a depth of less than or equal to 60 .mu.m measured from the superalloy surface into the gas turbine component. The diffusion portionmore » has a diffusion surface having a microstructure comprising greater than or equal to 40% by volume .alpha.-chromium.« less

Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures

NASA Astrophysics Data System (ADS)

Liu, Xin; Schnell, Sondre K.; Simon, Jean-Marc; Krüger, Peter; Bedeaux, Dick; Kjelstrup, Signe; Bardow, André; Vlugt, Thijs J. H.

2013-07-01

Multicomponent diffusion in liquids is ubiquitous in (bio)chemical processes. It has gained considerable and increasing interest as it is often the rate limiting step in a process. In this paper, we review methods for calculating diffusion coefficients from molecular simulation and predictive engineering models. The main achievements of our research during the past years can be summarized as follows: (1) we introduced a consistent method for computing Fick diffusion coefficients using equilibrium molecular dynamics simulations; (2) we developed a multicomponent Darken equation for the description of the concentration dependence of Maxwell-Stefan diffusivities. In the case of infinite dilution, the multicomponent Darken equation provides an expression for [InlineEquation not available: see fulltext.] which can be used to parametrize the generalized Vignes equation; and (3) a predictive model for self-diffusivities was proposed for the parametrization of the multicomponent Darken equation. This equation accurately describes the concentration dependence of self-diffusivities in weakly associating systems. With these methods, a sound framework for the prediction of mutual diffusion in liquids is achieved.

Effective simulations of gas diffusion through kinetically accessible tunnels in multisubunit proteins: O2 pathways and escape routes in T-state deoxyhemoglobin.

PubMed

Shadrina, Maria S; English, Ann M; Peslherbe, Gilles H

2012-07-11

The diffusion of small gases to special binding sites within polypeptide matrices pivotally defines the biochemical specificity and reactivity of proteins. We investigate here explicit O(2) diffusion in adult human hemoglobin (HbA) as a case study employing the recently developed temperature-controlled locally enhanced sampling (TLES) method and vary the parameters to greatly increase the simulation efficiency. The method is carefully validated against standard molecular dynamics (MD) simulations and available experimental structural and kinetic data on ligand diffusion in T-state deoxyHbA. The methodology provides a viable alternative approach to traditional MD simulations and/or potential of mean force calculations for: (i) characterizing kinetically accessible diffusion tunnels and escape routes for light ligands in porous proteins; (ii) very large systems when realistic simulations require the inclusion of multiple subunits of a protein; and (iii) proteins that access short-lived conformations relative to the simulation time. In the case of T-state deoxyHbA, we find distinct ligand diffusion tunnels consistent with the experimentally observed disparate Xe cavities in the α- and β-subunits. We identify two distal barriers including the distal histidine (E7) that control access to the heme. The multiple escape routes uncovered by our simulations call for a review of the current popular hypothesis on ligand escape from hemoglobin. Larger deviations from the crystal structure during simulated diffusion in isolated α- and β-subunits highlight the dampening effects of subunit interactions and the importance of including all subunits of multisubunit proteins to map realistic kinetically accessible diffusion tunnels and escape routes.

Experimental investigation on variation of physical properties of coal samples subjected to microwave irradiation

NASA Astrophysics Data System (ADS)

Hu, Guozhong; Yang, Nan; Xu, Guang; Xu, Jialin

2018-03-01

The gas drainage rate of low-permeability coal seam is generally less than satisfactory. This leads to the gas disaster of coal mine, and largely restricts the extraction of coalbed methane (CBM), and increases the emission of greenhouse gases in the mining area. Consequently, enhancing the gas drainage rate is an urgent challenge. To solve this problem, a new approach of using microwave irradiation (MWR) as a non-contact physical field excitation method to enhance gas drainage has been attempted. In order to evaluate the feasibility of this method, the methane adsorption, diffusion and penetrability of coal subjected to MWR were experimentally investigated. The variation of methane adsorbed amount, methane diffusion speed and absorption loop for the coal sample before and after MWR were obtained. The findings show that the MWR can change the adsorption property and reduce the methane adsorption capacity of coal. Moreover, the methane diffusion characteristic curves for both the irradiated coal samples and theoriginal coal samples present the same trend. The irradiated coal samples have better methane diffusion ability than the original ones. As the adsorbed methane decreases, the methane diffusion speed increases or remain the same for the sample subjected to MWR. Furthermore, compared to the original coal samples, the area of the absorption loop for irradiated samples increases, especially for the micro-pore and medium-pore stage. This leads to the increase of open pores in the coal, thus improving the gas penetrability of coal. This study provides supports for positive MWR effects on changing the methane adsorption and improving the methane diffusion and the gas penetrability properties of coal samples.

Investigation of Sorption and Diffusion Mechanisms, and Preliminary Economic Analysis

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

Bhave, Ramesh R.; Jubin, Robert Thomas; Spencer, Barry B.

This report describes the synthesis and evaluation of molecular sieve zeolite membranes to separate and concentrate tritiated water (HTO) from dilute HTO-bearing aqueous streams. Several monovalent and divalent cation exchanged silico alumino phosphate (SAPO-34) molecular sieve zeolite membranes were synthesized on disk supports and characterized with gas and vapor permeation measurements. The pervaporation process performance was evaluated for the separation and concentration of tritiated water. Experiments were performed using tritiated water feed solution containing tritium at the high end of the range (1 mCi/mL) anticipated in a nuclear fuel processing system that includes both acid and water streams recycling. Themore » tritium concentration was about 0.1 ppm. The permeate was recovered under vacuum. The HTO/H2O selectivity and separation factor calculated from the measured tritium concentrations ranged from 0.99 to 1.23, and 0.83-0.98, respectively. Although the membrane performance for HTO separation was lower than expected, several encouraging observations including molecular sieving and high vapor permeance are reported. Additionally, several new approaches are proposed, such as tuning the sorption and diffusion properties offered by small pore LTA zeolite materials, and cation exchanged aluminosilicates with high metal loading. It is hypothesized that substantially improved preferential transport of tritium (HTO) resulting in a more concentrated permeate can be achieved. Preliminary economic analysis for the membrane-based process to concentrate tritiated water is also discussed.« less

Effects of polarizability on the structural and thermodynamics properties of [C{sub n}mim][Gly] ionic liquids (n = 1–4) using EEM/MM molecular dynamic simulations

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

Wu, Yang; Hu, Na; Yue, Lili

2015-02-14

An extended electronegativity equalization method/molecular mechanics (EEM/MM) model for ionic liquids is used to investigate the structures and properties of 1-alkyl-3-methylimidazolium glycine ionic liquids [C{sub n}mim][Gly] (n = 1–4) with alkyl substituents of different lengths. The EEM/MM model describes the electrostatic interactions of atoms and their changes in different ambient environments. This property is the most outstanding characteristic of the model. EEM parameters (i.e., valence electronegativities and valence hardness parameters) are calibrated using linear regression and least-squares methods, which can accurately predict the gas-phase properties of [C{sub n}mim]{sup +}, [Gly]{sup −}, and [C{sub n}mim][Gly] ion pairs. We utilize the EEM/MMmore » force field to systematically investigate the effects of polarizability on the accuracy of [C{sub n}mim][Gly] properties predicted through the molecular dynamic simulations. EEM/MM explicitly describes the atom-based polarizability of [C{sub n}mim][Gly]; thus, the densities, enthalpies of vaporization, self-diffusion coefficients, and conductivities of the [C{sub n}mim][Gly] are consistent with the experimental values. The calculated radial distribution functions provide a mechanistic understanding of the effects of polarizability on ionic aggregations in amino acid ionic liquids. The effects of alkyl chain length on the diffusion coefficient and conductivity are also discussed.« less

Anaerobic soil volume as a major controlling factor for soil denitrification and respiration

NASA Astrophysics Data System (ADS)

Reent Köster, Jan; Tong, Bingxin; Grosz, Balázs; Burkart, Stefan; Ruoss, Nicolas; Well, Reinhard

2017-04-01

Gas diffusion in soil is a key variable to control denitrification and its N2O to N2 product ratio since it affects two major proximal denitrification factors, i.e. the concentrations of O2 and of N2O. Gas diffusivity is governed by the structure and the state of water saturation of the pore system. At a given O2 consumption rate decreasing diffusivity causes an enhanced anaerobic soil volume where denitrification can occur. Gas diffusivity is generally quantified as bulk diffusion coefficients that represent the lineal diffusive gas flux through the soil matrix. However, the spatial distribution of respiratory O2 consumption and denitrification - and hence the local concentration of O2 and N2O - is highly non-homogeneous. Knowledge of the anaerobic soil volume fraction (ansvf) has been proposed as a key control on denitrification, and has subsequently been used in many denitrification models. The ansvf has previously been quantified by direct measurement of O2 distribution in individual soil aggregates using microsensors. The measured ansvf corresponded to modelled values based on measured aggregate diffusivity and respiration, but was not yet correlated with measured denitrification rates. In the present ongoing study, we are incubating soil cores amended with nitrate and organic litter in an automated mesocosm system under aerobic as well as anaerobic conditions. An N2 depleted incubation atmosphere and the 15N labeled soil nitrate pool facilitate quantification of the N2 production in the soil by IRMS, and fluxes of N2O and CO2 are monitored via gas chromatography. The ansvf and the measured denitrification and respiration rates will then be used for model validation. During the session we will present first results of this study.

Time scale of diffusion in molecular and cellular biology

NASA Astrophysics Data System (ADS)

Holcman, D.; Schuss, Z.

2014-05-01

Diffusion is the driver of critical biological processes in cellular and molecular biology. The diverse temporal scales of cellular function are determined by vastly diverse spatial scales in most biophysical processes. The latter are due, among others, to small binding sites inside or on the cell membrane or to narrow passages between large cellular compartments. The great disparity in scales is at the root of the difficulty in quantifying cell function from molecular dynamics and from simulations. The coarse-grained time scale of cellular function is determined from molecular diffusion by the mean first passage time of molecular Brownian motion to a small targets or through narrow passages. The narrow escape theory (NET) concerns this issue. The NET is ubiquitous in molecular and cellular biology and is manifested, among others, in chemical reactions, in the calculation of the effective diffusion coefficient of receptors diffusing on a neuronal cell membrane strewn with obstacles, in the quantification of the early steps of viral trafficking, in the regulation of diffusion between the mother and daughter cells during cell division, and many other cases. Brownian trajectories can represent the motion of a molecule, a protein, an ion in solution, a receptor in a cell or on its membrane, and many other biochemical processes. The small target can represent a binding site or an ionic channel, a hidden active site embedded in a complex protein structure, a receptor for a neurotransmitter on the membrane of a neuron, and so on. The mean time to attach to a receptor or activator determines diffusion fluxes that are key regulators of cell function. This review describes physical models of various subcellular microdomains, in which the NET coarse-grains the molecular scale to a higher cellular-level, thus clarifying the role of cell geometry in determining subcellular function.

Effect of Electrode Configuration on Nitric Oxide Gas Sensor Behavior.

PubMed

Cui, Ling; Murray, Erica P

2015-09-23

The influence of electrode configuration on the impedancemetric response of nitric oxide (NO) gas sensors was investigated for solid electrochemical cells [Au/yttria-stabilized zirconia (YSZ)/Au)]. Fabrication of the sensors was carried out at 1050 °C in order to establish a porous YSZ electrolyte that enabled gas diffusion. Two electrode configurations were studied where Au wire electrodes were either embedded within or wrapped around the YSZ electrolyte. The electrical response of the sensors was collected via impedance spectroscopy under various operating conditions where gas concentrations ranged from 0 to 100 ppm NO and 1%-18% O₂ at temperatures varying from 600 to 700 °C. Gas diffusion appeared to be a rate-limiting mechanism in sensors where the electrode configuration resulted in longer diffusion pathways. The temperature dependence of the NO sensors studied was independent of the electrode configuration. Analysis of the impedance data, along with equivalent circuit modeling indicated the electrode configuration of the sensor effected gas and ionic transport pathways, capacitance behavior, and NO sensitivity.

The Secondary Organic Aerosol Processor (SOAP v1.0) model: a unified model with different ranges of complexity based on the molecular surrogate approach

NASA Astrophysics Data System (ADS)

Couvidat, F.; Sartelet, K.

2014-01-01

The Secondary Organic Aerosol Processor (SOAP v1.0) model is presented. This model is designed to be modular with different user options depending on the computing time and the complexity required by the user. This model is based on the molecular surrogate approach, in which each surrogate compound is associated with a molecular structure to estimate some properties and parameters (hygroscopicity, absorption on the aqueous phase of particles, activity coefficients, phase separation). Each surrogate can be hydrophilic (condenses only on the aqueous phase of particles), hydrophobic (condenses only on the organic phase of particles) or both (condenses on both the aqueous and the organic phases of particles). Activity coefficients are computed with the UNIFAC thermodynamic model for short-range interactions and with the AIOMFAC parameterization for medium and long-range interactions between electrolytes and organic compounds. Phase separation is determined by Gibbs energy minimization. The user can choose between an equilibrium and a dynamic representation of the organic aerosol. In the equilibrium representation, compounds in the particle phase are assumed to be at equilibrium with the gas phase. However, recent studies show that the organic aerosol (OA) is not at equilibrium with the gas phase because the organic phase could be semi-solid (very viscous liquid phase). The condensation or evaporation of organic compounds could then be limited by the diffusion in the organic phase due to the high viscosity. A dynamic representation of secondary organic aerosols (SOA) is used with OA divided into layers, the first layer at the center of the particle (slowly reaches equilibrium) and the final layer near the interface with the gas phase (quickly reaches equilibrium).

Global distribution of secondary organic aerosol particle phase state

NASA Astrophysics Data System (ADS)

Shiraiwa, M.; Li, Y., Sr.; Tsimpidi, A.; Karydis, V.; Berkemeier, T.; Pandis, S. N.; Lelieveld, J.; Koop, T.; Poeschl, U.

2016-12-01

Secondary organic aerosols (SOA) account for a large fraction of submicron particles in the atmosphere and play a key role in aerosol effects on climate, air quality and public health. The formation and aging of SOA proceed through multiple steps of chemical reaction and mass transport in the gas and particle phases, which is challenging for the interpretation of field measurements and laboratory experiments as well as accurate representation of SOA evolution in atmospheric aerosol models. SOA particles can adopt liquid, semi-solid and amorphous solid (glassy) phase states depending on chemical composition, relative humidity and temperature. The particle phase state is crucial for various atmospheric gas-particle interactions, including SOA formation, heterogeneous and multiphase reactions and ice nucleation. We found that organic compounds with a wide variety of functional groups fall into molecular corridors, characterized by a tight inverse correlation between molar mass and volatility. Based on the concept of molecular corridors, we develop a method to estimate glass transition temperatures based on the molar mass and molecular O:C ratio of SOA components, which is a key property for determination of particle phase state. We use the global chemistry climate model EMAC with the organic aerosol module ORACLE to predict the atmospheric SOA phase state. For the planetary boundary layer, global simulations indicate that SOA is mostly liquid in tropical and polar air with high relative humidity, semi-solid in the mid-latitudes, and solid over dry lands. We find that in the middle and upper troposphere (>500 hPa) SOA should be mostly in a glassy solid phase state. Thus, slow diffusion of water, oxidants, and organic molecules could kinetically limit gas-particle interactions of SOA in the free and upper troposphere, promote ice nucleation and facilitate long-range transport of reactive and toxic organic pollutants embedded within SOA.

Macromolecular Crowding Studies of Amino Acids Using NMR Diffusion Measurements and Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Virk, Amninder; Stait-Gardner, Timothy; Willis, Scott; Torres, Allan; Price, William

2015-02-01

Molecular crowding occurs when the total concentration of macromolecular species in a solution is so high that a considerable proportion of the volume is physically occupied and therefore not accessible to other molecules. This results in significant changes in the solution properties of the molecules in such systems. Macromolecular crowding is ubiquitous in biological systems due to the generally high intracellular protein concentrations. The major hindrance to understanding crowding is the lack of direct comparison of experimental data with theoretical or simulated data. Self-diffusion is sensitive to changes in the molecular weight and shape of the diffusing species, and the available diffusion space (i.e., diffusive obstruction). Consequently, diffusion measurements are a direct means for probing crowded systems including the self-association of molecules. In this work, nuclear magnetic resonance measurements of the self-diffusion of four amino acids (glycine, alanine, valine and phenylalanine) up to their solubility limit in water were compared directly with molecular dynamics simulations. The experimental data were then analyzed using various models of aggregation and obstruction. Both experimental and simulated data revealed that the diffusion of both water and the amino acids were sensitive to the amino acid concentration. The direct comparison of the simulated and experimental data afforded greater insights into the aggregation and obstruction properties of each amino acid.

Herschel Galactic plane survey of ionized gas traced by [NII

NASA Astrophysics Data System (ADS)

Yildiz, Umut; Goldsmith, Paul; Pineda, Jorge; Langer, William

2015-01-01

Far infrared and sub-/millimeter atomic & ionic fine structure and molecular rotational lines are powerful tracers of star formation on both Galactic and extragalactic scales. Although CO lines trace cool to moderately warm molecular gas, ionized carbon [CII] produces the strongest lines, which arise from almost all reasonably warm (T>50 K) parts of the ISM. However, [CII] alone cannot distinguish highly ionized gas from weakly ionized gas. [NII] plays a significant role in star formation as it is produced only in ionized regions; in [HII] regions as well as diffuse ionized gas. The ionization potential of nitrogen (14.5 eV) is greater than that of hydrogen (13.6 eV), therefore the ionized nitrogen [NII] lines reflect the effects of massive stars, with possible enhancement from X-ray and shock heating from the surroundings. Two far-infrared 122 um and 205 um [NII] fine structure spectral lines are targeted via Photodetector Array Camera and Spectrometer (PACS) onboard Herschel Space Observatory. The sample consists of 149 line-of-sight (LOS) positions in the Galactic plane. These positions overlap with the [CII] 158 um observations obtained with the GOT C+ survey. With a reasonable assumption that the emission from both 122 um and 205 um lines originate in the same gas; [NII] 122/205 um line ratio indicates the a good measure of the electron density of each of the LOS positions. [NII] detections are mainly toward the Galactic center direction and the [NII] electron densities are found between 7-50 cm^-3, which is enhanced WIM (Warm Ionized Medium). WIM densities are expected to be much lower (~1 cm-3), therefore non-detections toward the opposite side of the Galactic Center shows abundant of this gas. The pixel to pixel variation of the emission within a single Herschel pointing is relatively small, which is interpreted as the [NII] emission comes from an extended gas. It is important to quantify what fraction of [CII] emission arises in the ionized gas. Thus, with the present work of [NII] observations, it will be possible to resolve the different parts of the ISM leading to determine the total mass of the ISM.

A fission gas release correlation for uranium nitride fuel pins

NASA Technical Reports Server (NTRS)

Weinstein, M. B.; Davison, H. W.

1973-01-01

A model was developed to predict fission gas releases from UN fuel pins clad with various materials. The model was correlated with total release data obtained by different experimentors, over a range of fuel temperatures primarily between 1250 and 1660 K, and fuel burnups up to 4.6 percent. In the model, fission gas is transported by diffusion mechanisms to the grain boundaries where the volume grows and eventually interconnects with the outside surface of the fuel. The within grain diffusion coefficients are found from fission gas release rate data obtained using a sweep gas facility.

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

PubMed

Li, Bo; Zhao, Yanxiang

2013-01-01

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction energy, and the electrostatic energy. In recent years, the sharp-interface version of the variational implicit-solvent model has been developed and used for numerical computations of molecular solvation. In this work, we propose a diffuse-interface version of the variational implicit-solvent model with solute molecular mechanics. We also analyze both the sharp-interface and diffuse-interface models. We prove the existence of free-energy minimizers and obtain their bounds. We also prove the convergence of the diffuse-interface model to the sharp-interface model in the sense of Γ-convergence. We further discuss properties of sharp-interface free-energy minimizers, the boundary conditions and the coupling of the Poisson-Boltzmann equation in the diffuse-interface model, and the convergence of forces from diffuse-interface to sharp-interface descriptions. Our analysis relies on the previous works on the problem of minimizing surface areas and on our observations on the coupling between solute molecular mechanical interactions with the continuum solvent. Our studies justify rigorously the self consistency of the proposed diffuse-interface variational models of implicit solvation.

Gas in scattering media absorption spectroscopy - GASMAS

NASA Astrophysics Data System (ADS)

Svanberg, Sune

2008-09-01

An overview of the new field of Gas in Scattering Media Absorption Spectroscopy (GASMAS) is presented. GASMAS combines narrow-band diode-laser spectroscopy with diffuse media optical propagation. While solids and liquids have broad absorption features, free gas in pores and cavities in the material is characterized by sharp spectral signatures, typically 10,000 times sharper than those of the host material. Many applications in materials science, food packaging, pharmaceutics and medicine have been demonstrated. So far molecular oxygen and water vapour have been studied around 760 and 935 nm, respectively. Liquid water, an important constituent in many natural materials, such as tissue, has a low absorption at such wavelengths, allowing propagation. Polystyrene foam, wood, fruits, food-stuffs, pharmaceutical tablets, and human sinus cavities have been studied. Transport of gas in porous media can readily be studied by first immersing the material in, e.g., pure nitrogen, and then observing the rate at which normal air, containing oxygen, reinvades the material. The conductance of the sinus connective passages can be measured in this way by flushing the nasal cavity with nitrogen. Also other dynamic processes such as drying of materials can be studied. The techniques have also been extended to remote-sensing applications (LIDAR-GASMAS).

Discovery of Molecular and Atomic Clouds Associated with the Magellanic Superbubble 30 Doradus C

NASA Astrophysics Data System (ADS)

Sano, H.; Yamane, Y.; Voisin, F.; Fujii, K.; Yoshiike, S.; Inaba, T.; Tsuge, K.; Babazaki, Y.; Mitsuishi, I.; Yang, R.; Aharonian, F.; Rowell, G.; Filipović, M. D.; Mizuno, N.; Tachihara, K.; Kawamura, A.; Onishi, T.; Fukui, Y.

2017-07-01

We analyzed the 2.6 mm CO and 21 cm H I lines toward the Magellanic superbubble 30 Doradus C, in order to reveal the associated molecular and atomic gas. We uncovered five molecular clouds in a velocity range from 251 to 276 km s-1 toward the western shell. The non-thermal X-rays are clearly enhanced around the molecular clouds on a parsec scale, suggesting possible evidence for magnetic field amplification via shock-cloud interaction. The thermal X-rays are brighter in the eastern shell, where there are no dense molecular or atomic clouds, opposite to the western shell. The TeV γ-ray distribution may spatially match the total interstellar proton column density as well as the non-thermal X-rays. If the hadronic γ-ray is dominant, the total energy of the cosmic-ray protons is at least ˜ 1.2× {10}50 erg with the estimated mean interstellar proton density ˜60 cm-3. In addition, the γ-ray flux associated with the molecular cloud (e.g., MC3) could be detected and resolved by the Cherenkov Telescope Array (CTA). This should permit CTA to probe the diffusion of cosmic-rays into the associated dense ISM.

Diffusive Gas Loss from Silica Glass Ampoules at Elevated Temperatures

NASA Technical Reports Server (NTRS)

Palosz, W.

1998-01-01

Changes in the pressure of hydrogen, helium and neon due to diffusion through the wall of silica crystal growth ampoules at elevated temperatures were determined experimentally. We show that, while both He- and Ne-losses closely follow conventional model of diffusive gas permeation through the wall, hydrogen losses, in particular at low fill pressures, can be much larger. This is interpreted in terms of the high solubility of hydrogen in silica glasses.

On ternary species mixing and combustion in isotropic turbulence at high pressure

NASA Astrophysics Data System (ADS)

Lou, Hong; Miller, Richard S.

2004-05-01

Effects of Soret and Dufour cross-diffusion, whereby both concentration and thermal diffusion occur in the presence of mass fraction, temperature, and pressure gradients, are investigated in the context of both binary and ternary species mixing and combustion in isotropic turbulence at large pressure. The compressible flow formulation is based on a cubic real-gas state equation, and includes generalized forms for heat and mass diffusion derived from nonequilibrium thermodynamics and fluctuation theory. A previously derived formulation of the generalized binary species heat and mass fluxes is first extended to the case of ternary species, and appropriate treatment of the thermal and mass diffusion factors is described. Direct numerical simulations (DNS) are then conducted for both binary and ternary species mixing and combustion in stationary isotropic turbulence. Mean flow temperatures and pressures of =700 K and =45 atm are considered to ensure that all species mixtures remain in the supercritical state such that phase changes do not occur. DNS of ternary species systems undergoing both pure mixing and a simple chemical reaction of the form O2+N2→2NO are then conducted. It is shown that stationary scalar states previously observed for binary mixing persist for the ternary species problem as well; however, the production and magnitude of the scalar variance is found to be altered for the intermediate molecular weight species as compared to the binary species case. The intermediate molecular weight species produces a substantially smaller scalar variance than the remaining species for all flows considered. For combustion of nonstoichiometric mixtures, a binary species mixture, characterized by stationary scalar states, results at long times after the lean reactant is depleted. The form of this final scalar distribution is observed to be similar to that found in the binary flow situation. A series of lower resolution simulations for a variety of species is then used to show the dependence of the stationary scalar variance on the turbulence Reynolds number, turbulence Mach number, species molecular weight ratio, and relative proportion of two species present in the flow after completion of combustion.

Reactive solid surface morphology variation via ionic diffusion.

PubMed

Sun, Zhenchao; Zhou, Qiang; Fan, Liang-Shih

2012-08-14

In gas-solid reactions, one of the most important factors that determine the overall reaction rate is the solid morphology, which can be characterized by a combination of smooth, convex and concave structures. Generally, the solid surface structure varies in the course of reactions, which is classically noted as being attributed to one or more of the following three mechanisms: mechanical interaction, molar volume change, and sintering. Here we show that if a gas-solid reaction involves the outward ionic diffusion of a solid-phase reactant then this outward ionic diffusion could eventually smooth the surface with an initial concave and/or convex structure. Specifically, the concave surface is filled via a larger outward diffusing surface pointing to the concave valley, whereas the height of the convex surface decreases via a lower outward diffusion flux in the vertical direction. A quantitative 2-D continuum diffusion model is established to analyze these two morphological variation processes, which shows consistent results with the experiments. This surface morphology variation by solid-phase ionic diffusion serves to provide a fourth mechanism that supplements the traditionally acknowledged solid morphology variation or, in general, porosity variation mechanisms in gas-solid reactions.

Modeling studies of gas movement and moisture migration at Yucca Mountain, Nevada

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

Tsang, Y.W.; Pruess, K.

1991-06-01

Modeling studies on moisture redistribution processes that are mediated by gas phase flow and diffusion have been carried out. The problem addressed is the effect of a lowered humidity of the soil gas at the land surface on moisture removal from Yucca Mountain, the potential site for a high-level nuclear waste repository. At the land surface, humid formation gas contacts much drier atmospheric air. Near this contact, the humidity of the soil gas may be considerably lower than at greater depth, where the authors expect equilibrium with the liquid phase and close to 100% humidity. The lower relative humidity ofmore » the soil gas may be modeled by imposing, at the land surface, an additional negative capillary suction corresponding to vapor pressure lowering according to Kelvin`s Equation, thus providing a driving force for the upward movement of moisture in both the vapor and liquid phases. Sensitivity studies show that moisture removal from Yucca Mountain arising from the lowered-relative-humidity boundary condition is controlled by vapor diffusion. There is much experimental evidence in the soil literature that diffusion of vapor is enhanced due to pore-level phase change effects by a few orders of magnitude. Modeling results presented here will account for this enhancement in vapor diffusion.« less

Diffuse gas emissions at the Ukinrek Maars, Alaska: Implications for magmatic degassing and volcanic monitoring

USGS Publications Warehouse

Evans, William C.; Bergfeld, D.; McGimsey, R.G.; Hunt, A.G.

2009-01-01

Diffuse CO2 efflux near the Ukinrek Maars, two small volcanic craters that formed in 1977 in a remote part of the Alaska Peninsula, was investigated using accumulation chamber measurements. High CO2 efflux, in many places exceeding 1000 g m-2 d-1, was found in conspicuous zones of plant damage or kill that cover 30,000-50,000 m2 in area. Total diffuse CO2 emission was estimated at 21-44 t d-1. Gas vents 3-km away at The Gas Rocks produce 0.5 t d-1 of CO2 that probably derives from the Ukinrek Maars basalt based on similar ??13C values (???-6???), 3He/4He ratios (5.9-7.2 RA), and CO2/3He ratios (1-2 ?? 109) in the two areas. A lower 3He/4He ratio (2.7 RA) and much higher CO2/3He ratio (9 ?? 1010) in gas from the nearest arc-front volcanic center (Mount Peulik/Ugashik) provide a useful comparison. The large diffuse CO2 emission at Ukinrek has important implications for magmatic degassing, subsurface gas transport, and local toxicity hazards. Gas-water-rock interactions play a major role in the location, magnitude and chemistry of the emissions.

Molecular simulations of MOF membranes for separation of ethane/ethene and ethane/methane mixtures.

PubMed

Altintas, Cigdem; Keskin, Seda

2017-11-11

Metal organic framework (MOF) membranes have been widely investigated for gas separation applications. Several MOFs have been recently examined for selective separation of C 2 H 6 . Considering the large number of available MOFs, it is not possible to fabricate and test the C 2 H 6 separation performance of every single MOF membrane using purely experimental methods. In this study, we used molecular simulations to assess the membrane-based C 2 H 6 /C 2 H 4 and C 2 H 6 /CH 4 separation performances of 175 different MOF structures. This is the largest number of MOF membranes studied to date for C 2 H 6 separation. We computed adsorption selectivity, diffusion selectivity, membrane selectivity and gas permeability of MOFs for C 2 H 6 /C 2 H 4 and C 2 H 6 /CH 4 mixtures. Our results show that a significant number of MOF membranes are C 2 H 6 selective for C 2 H 6 /C 2 H 4 separation in contrast to traditional nanoporous materials. Selectivity and permeability of MOF membranes were compared with other membrane materials, such as polymers, zeolites, and carbon molecular sieves. Several MOFs were identified to exceed the upper bound established for polymeric membranes and many MOF membranes exhibited higher gas permeabilities than zeolites and carbon molecular sieves. Examining the structure-performance relations of MOF membranes revealed that MOFs with cavity diameters between 6 and 9 Å, porosities lower than 0.50, and surface areas between 500-1000 m 2 g -1 have high C 2 H 6 selectivities. The results of this study will be useful to guide the experiments to the most promising MOF membranes for efficient separation of C 2 H 6 and to accelerate the development of new MOFs with high C 2 H 6 selectivities.

GOT C+ Survey of Transition Clouds in the Inner Galaxy

NASA Astrophysics Data System (ADS)

Velusamy, Thangasamy; Langer, W. D.; Pineda, J. L.; Goldsmith, P. F.; Li, D.; Yorke, H. W.

2010-05-01

To understand star formation and the lifecycle of the interstellar gas we need detailed information about the transition of diffuse atomic to molecular clouds. The C+ line at 1.9 THz traces a so-far poorly studied stage in cloud evolution - the transitional clouds going from atomic HI to molecular H2 The transition cloud phase, which is difficult to observe in HI and CO alone, may be best characterized via CII emission or absorption. Here we present the first results on transition clouds along a few representative lines of sight in the inner Galaxy from longitude 325 degrees to 10 degrees, observed under the GOT C+ program, a HIFI Herschel Key Project to study the diffuse ISM. We can separate out the different ISM components along each line of sight by comparisons of the high spectral resolution ( 1 km/s) and high sensitivity (rms 0.1 K to 0.2 K) HIFI data on C+ with HI, 12CO, and 13CO spectra. These observations are being carried out with the Herschel Space Observatory. This research was conducted at the Jet Propulsion Laboratory, California Institute of Technology under contract with the National Aeronautics and Space Administration. JLP is supported under the NASA Postdoctoral Program at JPL, Caltech, administered by Oak Ridge Associated Universities through a contract with NASA.

Soft matter in hard confinement: phase transition thermodynamics, structure, texture, diffusion and flow in nanoporous media.

PubMed

Huber, Patrick

2015-03-18

Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation, crystallisation, self-diffusion, and structural phase transitions as well as selected aspects of the emerging field of spatially confined, non-equilibrium physics, i.e. the rheology of liquids, capillarity-driven flow phenomena, and imbibition front broadening in nanoporous materials. The observations in the nanoscale systems are related to the corresponding bulk phenomenologies. The complexity of the confined molecular species is varied from simple building blocks, like noble gas atoms, normal alkanes and alcohols to liquid crystals, polymers, ionic liquids, proteins and water. Mostly, experiments with mesoporous solids of alumina, gold, carbon, silica, and silicon with pore diameters ranging from a few up to 50 nm are presented. The observed peculiarities of nanopore-confined condensed matter are also discussed with regard to applications. A particular emphasis is put on texture formation upon crystallisation in nanoporous media, a topic both of high fundamental interest and of increasing nanotechnological importance, e.g. for the synthesis of organic/inorganic hybrid materials by melt infiltration, the usage of nanoporous solids in crystal nucleation or in template-assisted electrochemical deposition of nano structures.

Soft matter in hard confinement: phase transition thermodynamics, structure, texture, diffusion and flow in nanoporous media

NASA Astrophysics Data System (ADS)

Huber, Patrick

2015-03-01

Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation, crystallisation, self-diffusion, and structural phase transitions as well as selected aspects of the emerging field of spatially confined, non-equilibrium physics, i.e. the rheology of liquids, capillarity-driven flow phenomena, and imbibition front broadening in nanoporous materials. The observations in the nanoscale systems are related to the corresponding bulk phenomenologies. The complexity of the confined molecular species is varied from simple building blocks, like noble gas atoms, normal alkanes and alcohols to liquid crystals, polymers, ionic liquids, proteins and water. Mostly, experiments with mesoporous solids of alumina, gold, carbon, silica, and silicon with pore diameters ranging from a few up to 50 nm are presented. The observed peculiarities of nanopore-confined condensed matter are also discussed with regard to applications. A particular emphasis is put on texture formation upon crystallisation in nanoporous media, a topic both of high fundamental interest and of increasing nanotechnological importance, e.g. for the synthesis of organic/inorganic hybrid materials by melt infiltration, the usage of nanoporous solids in crystal nucleation or in template-assisted electrochemical deposition of nano structures.

Grading of Gliomas by Using Monoexponential, Biexponential, and Stretched Exponential Diffusion-weighted MR Imaging and Diffusion Kurtosis MR Imaging

PubMed Central

Bai, Yan; Lin, Yusong; Tian, Jie; Shi, Dapeng; Cheng, Jingliang; Haacke, E. Mark; Hong, Xiaohua; Ma, Bo; Zhou, Jinyuan

2016-01-01

Purpose To quantitatively compare the potential of various diffusion parameters obtained from monoexponential, biexponential, and stretched exponential diffusion-weighted imaging models and diffusion kurtosis imaging in the grading of gliomas. Materials and Methods This study was approved by the local ethics committee, and written informed consent was obtained from all subjects. Both diffusion-weighted imaging and diffusion kurtosis imaging were performed in 69 patients with pathologically proven gliomas by using a 3-T magnetic resonance (MR) imaging unit. An isotropic apparent diffusion coefficient (ADC), true ADC, pseudo-ADC, and perfusion fraction were calculated from diffusion-weighted images by using a biexponential model. A water molecular diffusion heterogeneity index and distributed diffusion coefficient were calculated from diffusion-weighted images by using a stretched exponential model. Mean diffusivity, fractional anisotropy, and mean kurtosis were calculated from diffusion kurtosis images. All values were compared between high-grade and low-grade gliomas by using a Mann-Whitney U test. Receiver operating characteristic and Spearman rank correlation analysis were used for statistical evaluations. Results ADC, true ADC, perfusion fraction, water molecular diffusion heterogeneity index, distributed diffusion coefficient, and mean diffusivity values were significantly lower in high-grade gliomas than in low-grade gliomas (U = 109, 56, 129, 6, 206, and 229, respectively; P < .05). Pseudo-ADC and mean kurtosis values were significantly higher in high-grade gliomas than in low-grade gliomas (U = 98 and 8, respectively; P < .05). Both water molecular diffusion heterogeneity index (area under the receiver operating characteristic curve [AUC] = 0.993) and mean kurtosis (AUC = 0.991) had significantly greater AUC values than ADC (AUC = 0.866), mean diffusivity (AUC = 0.722), and fractional anisotropy (AUC = 0.500) in the differentiation of low-grade and high-grade gliomas (P < .05). Conclusion Water molecular diffusion heterogeneity index and mean kurtosis values may provide additional information and improve the grading of gliomas compared with conventional diffusion parameters. © RSNA, 2015 Online supplemental material is available for this article. PMID:26230975