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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Co-ion specific effect on sodium halides sorption and transport in a cross-linked poly(p-styrene sulfonate-co-divinylbenzene) for membrane applications

Here, sodium halide sorption and transport in a cation exchange membrane based on cross-linked poly(p-styrene sulfonate-co-divinylbenzene) (CR61) were investigated experimentally and theoretically. At fixed co-ion valence, sodium halide partitioning between aqueous electrolyte solutions and ion exchange polymers is only minimally sensitive to co-ion chemical identity. NaCl, NaF and NaI exhibit similar solubility coefficients in CR61, which agrees reasonably well with predictions of the Donnan-Manning model, especially at high external salt concentrations. Ion activity coefficients in the membrane were evaluated and ion sorption thermodynamics were investigated. Ion diffusion coefficients in CR61 were predicted using a recently developed framework based on the Manning diffusion model, which accounts for electrostatic effects on ion diffusion, and the Mackie-Meares model, which accounts for tortuosity/area effects on ion diffusion in swollen polymers. Model predictions agree reasonably well with the experimental data, especially at high external salt concentrations. The observed decrease in salt diffusion coefficients in CR61 relative to values in aqueous solutions is due primarily to tortuosity/area effects. Salt diffusion coefficients correlate with co-ion hydrated radius and membrane water content. Finally, salt permeability coefficients predicted using the solution-diffusion model exhibit good agreement with experimental data, especially at external salt concentration greater than 0.1 mol/L.

42 ENGINEERING↗
NASA NTRS1999

The Dissolution of an Interfween Miscible Liquids

The disappearance of the surface tension of the interface of a binary mixture, measured using the dynamic surface light scattering technique, is slower for a binary mixture of higher density contrast. A comparison with a naive diffusion model, expected to provide a lower limit for the speed of dissolution in the absence of gravity shows that the interfacial surface tension disappears much slower than even by diffusion with the effect becoming much more pronounced when density contrast between the liquid phases is increased. Thus, the factor most likely to be responsible for this anomalously slow dissolution is gravity. A mechanism could be based on the competition between diffusive relaxation and sedimentation at the dissolving interface.

Vlad, D.H.↗
NASA NTRS1998

The Solar Dynamo

The solar dynamo is the process by which the Sun's magnetic field is generated through the interaction of the field with convection and rotation. In this, it is kin to planetary dynamos and other stellar dynamos. Although the precise mechanism by which the Sun generates its field remains poorly understood despite decades of theoretical and observational work, recent advances suggest that solutions to this solar dynamo problem may be forthcoming. Two basic processes are involved in dynamo activity. When the fluid stresses dominate the magnetic stresses (high plasma beta = 8(pi)rho/B(sup 2)), shear flows can stretch magnetic field lines in the direction of the shear (the "alpha effect") and helical flows can lift and twist field lines into orthogonal planes (the "alpha effect"). These two processes can be active anywhere in the solar convection zone but with different results depending upon their relative strengths and signs. Little is known about how and where these processes occur. Other processes, such as magnetic diffusion and the effects of the fine scale structure of the solar magnetic field, pose additional problems.

Hathaway, David H.↗
NASA NTRS1959

Experimental Investigation of a 0.35 Hub-Tip Radius Ratio Transonic Axial Flow Rotor Designed for 40 Pounds per Second per Square Foot with a Design Tip Diffusion Factor of 0.20

In order to determine the effect of a low design diffusion factor on the performance of a transonic axial-flow compressor rotor, a high-specific-flow rotor with a 0.35 hub-tip radius ratio was designed, fabricated and tested. This rotor used a design tip diffusion factor of 0.20 with a design corrected specific weight flow of 40 pounds per second per square foot of frontal area, a total-pressure ratio of 1.27, and an adiabatic efficiency of 0.96. The design, rotor performance, and blade element performance are presented with a discussion on rotor shock losses and a comparison with a similarly designed rotor with a tip diffusion factor of 0.35. At the design corrected tip speed of 1100 feet per second, a peak rotor adiabatic efficiency of 0.88 was attained at a corrected specific weight flow of 39 pounds per second per square foot of frontal area with a mass-averaged total-pressure ratio of 1.27. The blade element tip diffusion factor was 0.281, which is 0.08 higher than the design value of 0.20. Peak efficiencies of 0.95, 0.91, 0.89, and 0.85 were obtained at 70, 80, 90, and 110 percent of design speed, respectively. Comparison of the performance of the rotor reported herein and a similarly designed rotor with increased blade loading indicates that higher blade loading results in a more desirable rotor because of a higher pressure ratio and equivalent efficiency. Computed values of shock losses at the rotor tip section indicate that the losses at peak efficiency are primarily a function of shock losses since the profile losses are only a small percentage of the total loss.

Yasaki, Paul T.↗
NASA NTRS1976

A two-dimensional model for the transport of pollutants in an urban basin

The distribution of an inert chemical species, carbon monoxide (CO), emitted mainly from automobile exhaust is investigated. The transport model, in analogy with the shallow water theory in fluid dynamics, considers variation of all physical quantities in the horizontal direction below the temperature inversion layer. Pollutants are found to be carried primarily by the wind; turbulent diffusion in a normal day plays only a minor role. The concentration of CO predicted by the present model for the entire Los Angeles basin is compared with observed data at nine stations. Accuracy of four different numerical schemes, the effect of turbulent diffusivity, and the source strengths are examined.

Liu, C. Y.↗
NASA NTRS1977

A two-dimensional model for the transport of pollutants in an urban basin

The distribution of carbon monoxide emitted mainly from an automobile exhaust is investigated. Carbon monoxide is assumed to be chemically inert. The transport model, in analogy with the shallow-water theory in fluid dynamics, considers variation of all physical quantities in the horizontal direction below the temperature inversion layer. Pollutants are found to be carried primarily by the wind; turbulent diffusion in a normal day plays only a minor role. The concentration of CO predicted by the present model for the entire Los Angeles basin is compared with observed data at nine stations. Accuracy of four different numerical schemes, the effect of turbulent diffusivity, and the source strengths are examined.

Liu, C. Y.↗
NASA NTRS1995

Microscale Effects from Global Hot Plasma Imagery

We have used a three-dimensional model of recovery phase storm hot plasmas to explore the signatures of pitch angle distributions (PADS) in global fast atom imagery of the magnetosphere. The model computes mass, energy, and position-dependent PADs based on drift effects, charge exchange losses, and Coulomb drag. The hot plasma PAD strongly influences both the storm current system carried by the hot plasma and its time evolution. In turn, the PAD is strongly influenced by plasma waves through pitch angle diffusion, a microscale effect. We report the first simulated neutral atom images that account for anisotropic PADs within the hot plasma. They exhibit spatial distribution features that correspond directly to the PADs along the lines of sight. We investigate the use of image brightness distributions along tangent-shell field lines to infer equatorial PADS. In tangent-shell regions with minimal spatial gradients, reasonably accurate PADs are inferred from simulated images. They demonstrate the importance of modeling PADs for image inversion and show that comparisons of models with real storm plasma images will reveal the global effects of these microscale processes.

Moore, T. E.↗
DOE OSTI2018

Effect of Surface Self-Nanocrystallization on Diffusion Bonding Between a Titanium Alloy and a TiAl-Based Alloy

A self-nanocrystallization layer was prepared on the surface of a Ti alloy sample via shot peening to investigate its influence on the follow-up diffusion bonding between a titanium alloy and a TiAl-based alloy. The experiment results show that surface self-nanocrystallization treatment can accelerate the interface reaction between a Ti alloy and a TiAl alloy, lowering the bonding temperature of the sound joints by more than 50 K. Moreover, the thickness of the interface reaction layer plays an important role in the interfacial bonding strength. In this work, the maximum shear strength of the joint appears to have a thickness of about 1.8 μm. As a consequence, it is found that surface self-nanocrystallization treatment is helpful for optimizing the diffusion bonding process.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semilocal potentials are generally used in the projector. Accurate calculations of complex solids and large molecules demand minimizing the impact of approximated atomic cores. Prior works have shown that the errors from such approximations can be sizable in both finite and periodic systems. In this work, we show that a class of differential pseudopotentials, known as pseudo-Hamiltonians, can be constructed for the 3d transition metal atoms, entirely removing the need for any localization scheme in the DMC projector. As a proof of principle, we demonstrate the approach for the case of Co. In order to minimize errors in the pseudo-Hamiltonian at the many-body level, we generalize the recently proposed correlation-consistent pseudopotential generation scheme to successively close semilocal representations of the differential potentials. Our generation scheme successfully produces potentials tailored specifically for real space projector quantum Monte Carlo methods with low error at the many-body level, i.e., with many-body scattering properties very close to relativistic all-electron results. In particular, we show that the agreement with respect to atomic and molecular quantities reach chemical accuracy in many cases-on par with the most accurate semilocal pseudopotentials available. Further, our pseudo-Hamiltonian generation scheme utilizes standard quantum chemistry codes designed only to work with semilocal pseudopotentials, enabling straightforward generation of pseudo-Hamiltonians for additional elements in future works.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effect of Confinement on the Density and Diffusivity of Organic Molecules in Single-Digit Nanopores Relative to Bulk Fluid Behavior

Prediction of fluid properties in microporous and mesoporous confinement is non-trivial due to distinct influences from pore surface functionality and shape and fluid molecular characteristics. The vast majority of literature focuses nearly exclusively on a small number of components that are generally low molecular weight gases and vapors. Missing are studies that utilize a relatively large number of compounds that are liquid at ambient conditions to probe the impact of molecular shape and size on confined fluid properties. Such materials are of great interest in the extraction of oil and gas from shale reservoirs or for the design of selective adsorbents for chemical separation. In this work, we reveal non-intuitive relationships that emerge when comparing bulk fluid properties to those when confined in amorphous silica single-digit nanopores (approx. 5 nm SBA-15), specifically the confined density and self-diffusivity. A counterintuitive result was obtained where larger molecules had relatively faster self-diffusivities; however, this behavior was revealed to be caused by these larger compounds exhibiting a relatively low density when confined. As the prediction of confined fluid properties impacts a diversity of disciplines, the results highlight the need for additional investigations where consistent and large-scale experimental procedures are employed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

Understanding the electrochemical properties of mineral–water interfaces tends to rely upon electrical double layer (EDL) models, but these models are based on the assumption that electrostatic equilibrium is constantly maintained. In reality, interfacial reactions, ion diffusion, and their electrochemical signatures are based in nonequilibrium conditions of locally or globally imbalanced electrical fields where current EDL models have limited purview. In this work, we performed molecular dynamics (MD) simulations of the orthoclase (001) surface in contact with a 1 M NaCl aqueous solution under various electric fields, to explore the interplay between EDL structure and dynamics when perturbed by electric fields of different direction and strength, by confinement, and by different distributions of structural surface charge. The simulations showed that confinement between two opposing (001) surfaces led to the development of an induced field when the applied field was perpendicular to the surfaces and, as a result, to ionic diffusion coefficients that were independent of electric field strength. In contrast, when the applied field was parallel to the surfaces, confinement resulted in ionic diffusion coefficients that were more strongly dependent on the magnitude of the electric field than in bulk water. Differences in the density and distribution of aluminol groups on the two surfaces had a significant impact on how the interfacial structure and dynamics varied in the presence of an electric field. Notably, these differences resulted in an electro-osmotic flow with opposite directions at the two surfaces under parallel applied electric field. Overall, the MD simulations highlighted the importance of considering atomic-level structure and heterogeneities when developing models of the electrochemical properties of mineral–water interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Effect of Acetylation on Iron Uptake and Diffusion in Water Saturated Wood Cell Walls and Implications for Decay

Acetylation is widely used as a wood modification process that protects wood from fungal decay. The mechanisms by which acetylation protects wood are not fully understood. With these experiments, we expand upon the literature and test whether previously observed differences in iron uptake by wood were a result of decreased iron binding capacity or slower diffusion. We measured the concentration of iron in 2 mm thick wood sections at 0, 10, and 20% acetylation as a function of time after exposure to iron solutions. The iron was introduced either strongly chelated with oxalate or weakly chelated with acetate. The concentrations of iron and oxalate in solution were chosen to be similar to those found during brown rot decay, while the concentration of iron and acetate matched previous work. The iron content of oxalate-exposed wood increased only slightly and was complete within an hour, suggesting little absorption and fast diffusion, or only slight surface adsorption. The increase in iron concentration from acetate solutions with time was consistent with Fickian diffusion, with a diffusion coefficient on the order of 10 -16 m 2 s -1 . The rather slow diffusion rate was likely due to significant binding of iron within the wood cell wall. The diffusion coefficient did not depend on the acetylation level; however, the capacity for iron absorption from acetate solution was greatly reduced in the acetylated wood, likely due to the loss of OH groups. We explored several hypotheses that might explain why the diffusion rate appears to be independent of the acetylation level and found none of them convincing. Implications for brown rot decay mechanisms and future research are discussed.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1972

The effect of Jupiter's satellites on the diffusion of protons

Proton diffusion data are calculated for the Jovian satellites Amalthea, Io, Europa, Ganymede, and Callisto, assuming an equatorial magnetic field at Jupiter's surface of 10 gauss. The cyclotron radius, bounce period, and drift period are calculated for 1 MeV protons. These characteristics and the proton energy at the satellite, mean life near the satellite before impact, and diffusion time are also calculated for 100 MeV protons which conserve their first adiabatic invariant. The longitudinal distance between successive bounces is of the order of a few satellite radii.

Mead, G. D.↗
NASA NTRS1972

Effect of a magnetic field on the diffusion of an electron-hole plasma in germanium.

Study in germanium of an optically injected electron-hole plasma, parallel and perpendicular to an applied magnetic field. The density gradient within the crystal was measured directly by an infrared-beam-absorption technique. Diffusion measurements made parallel to the magnetic field are adequately explained by the theory.

Gurnee, M. N.↗