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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Diffusion in intact secondary cell wall models of plants at different equilibrium moisture content

Secondary plant cell walls are composed of carbohydrate and lignin polymers, and collectively represent a significant renewable resource. Leveraging these resources depends in part on a mechanistic understanding for diffusive processes within plant cell walls. Common wood protection treatments and biomass conversion processes to create biorefinery feedstocks feature ion or solvent diffusion within the cell wall. X-ray fluorescence microscopy experiments have determined that ionic diffusion rates are dependent on cell wall hydration as well as the ionic species through non-linear relationships. In this work, we use classical molecular dynamics simulations to map the diffusion behavior of different plant cell wall components (cellulose, hemicellulose, lignin), ions (Na + , K + , Cu2 + , Cl - ) and water within a model for an intact plant cell wall at various hydration states (3-30 wt% water). From these simulations, we analyze the contacts between different plant cell wall components with each other and their interaction with the ions. Generally, diffusion increases with increasing hydration, with lignin and hemicellulose components increasing diffusion by an order of magnitude over the tested hydration range. Ion diffusion depends on charge. Positively charged cations preferentially interact with hemicellulose components, which include negatively charged carboxylates. As a result, positive ions diffuse more slowly than negatively charged ions. Measured diffusion coefficients are largely observed to best fit piecewise linear trends, with an inflection point between 10 and 15% hydration. These observations shed light onto the molecular mechanisms for diffusive processes within secondary plant cell walls at atomic resolution.

09 BIOMASS FUELS↗
DOE OSTI2025

Permanent Nanobubbles in Water: Liquefied Hollow Carbon Spheres Break the Limiting Diffusion Current of Oxygen Reduction Reaction

Porous liquids have traditionally been designed with sterically hindered solvents. Alternatively, recent efforts rely on dispersing microporous frameworks in simpler solvents like water. Here we report a unique strategy to construct macroporous water by selectively incorporating hydrophilicity on the surfaces of hydrophobic hollow carbon spheres (HCS). Specifically, we show that the stable dispersion surface ionized HCS in water while retaining the inherent porosity. The electrocatalytic conversion of small gas molecules in aqueous electrolytes is limited by the concentration and diffusion rates of gas molecules in water. In this case, macroporous water exhibited 6 times gas uptake compared to nonporous (pure) water. Furthermore, by leveraging the high gas capacity and enhanced diffusion kinetics, the limiting diffusion current of oxygen reduction reaction (ORR) in macroporous water is 2 times that in nonporous water, offering promising prospects for sustainable energy conversion technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Combustion of liquid fuel droplets in supercritical conditions

A comprehensive analysis of liquid-fuel droplet combustion in both sub- and super-critical environments has been conducted. The formulation is based on the complete conservation equations for both gas and liquid phases, and accommodates finite-rate chemical kinetics and a full treatment of liquid-vapor phase equilibrium at the droplet surface. The governing equations and the associated interface boundary conditions are solved numerically using a fully coupled, implicit scheme with the dual time-stepping integration technique. The model is capable of treating the entire droplet history, including the transition from the subcritical to the supercritical state. As a specific example, the combustion of n-pentane fuel droplets in air is studied for pressures of 5-140 atm. Results indicate that the ambient gas pressure exerts significant control of droplet gasification and burning processes through its influences on the fluid transport, gas/liquid interface thermodynamics, and chemical reactions. The droplet gasification rate increases progressively with pressure. However, the data for the overall burnout time exhibits a significant variation near the critical burning pressure, mainly as a result of reduced mass-diffusion rate and latent heat of vaporization with increased pressure. The influence of droplet size on the burning characteristics is also noted.

Shuen, J. S.↗
DOE OSTI2026

Direction-specific enhanced diffusion of CO 2 in chiral hexagonal boron nitride nanotubes

To meet performance requirements, the next generation of gas separation membranes will need both high gas permeability and selectivity, attainable if we could coax adsorbates to minimize random Brownian motion and produce direction-specific diffusion along a desired axis. In this atomistic modeling study, we detail how direction-specific diffusion of CO 2 can be achieved in chiral hexagonal boron nitride nanotubes (hBNNTs) by means of a non-Knudsen diffusion mechanism. Our findings detail how this mechanism of diffusion is driven by interactions with the tube walls and enables the CO 2 molecules to diffuse along the nanotube’s z-axis with minimized collisions and directional changes. hBNNTs with chiral indices exhibit CO 2 diffusion rates faster than non-chiral tubes of comparable and larger diameters. Of the hBNNTs studied, a (7,3) tube appears to be ideally sized (3.7 Å radius) exhibiting CO 2 diffusion that is 3.4 times faster than diatomic N 2 . Applying this mechanism of diffusion to hypothetical sheet membranes prepared with aligned chiral (7,3) hBNNTs results in membranes with a calculated CO 2 /N 2 permselectivity of 170 and a CO 2 permeability limit of nearly 1.35 ×10 7 Barrer, readily surpassing the Robeson upper bound for CO 2 /N 2 separations.

CO2↗
NASA NTRS2023

Diffuse Auroral Intensities Produced By Whistler Mode and Electron Cyclotron Harmonic Waves

Whistler mode waves and ECH waves as observed by the THEMIS-D and THEMIS-E satellites have been analyzed. It is observed that ECH waves are very weak for pitch-angle diffusion whereas whistler mode waves are more efficient. Bounce-averaged pitch-angle diffusion rates at the edge of atmospheric loss-cone have been calculated for both waves. Further, these are used to obtain electron precipitation flux inside the loss-cone. The electron flux at the edge of the loss-cone is represented by the kappa distribution. Numerical calculation of precipitation flux is performed by varying the fitting parameters (which determine the shape of electron precipitation flux) appearing in the kappa distribution. Precipitation flux is used to obtain volume excitation rates and height-integrated volume excitation rates for the seven excitation states. Calculations have been performed using two standard atmosphere models corresponding to mean and high solar and geomagnetic activities. It has been observed from studies that the excitation rates produced by the ECH wave are several orders of magnitude smaller than the rates produced by whistler mode waves. We show that the scattering efficiency of whistler Mode is higher than that of ECH waves. The oblique whistler mode waves allow efficient scattering of electrons in diffuse aurora. Outcomes are discussed.

Arvind K. Tripathi↗
NASA NTRS2011

Hydrogen Reduction of Lunar Regolith Simulants for Oxygen Production

Hydrogen reduction of the lunar regolith simulants JSC-1A and LHT-2M is investigated in this paper. Experiments conducted at NASA Johnson Space Center are described and are analyzed utilizing a previously validated model developed by the authors at NASA Glenn Research Center. The effects of regolith sintering and clumping, likely in actual production operations, on the oxygen production rate are studied. Interpretations of the obtained results on the basis of the validated model are provided and linked to increase in the effective particle size and reduction in the intra-particle species diffusion rates. Initial results on the pressure dependence of the oxygen production rate are also presented and discussed

Hegde, U.↗
NASA NTRS1976

Technique for atmospheric rate chemistry calculations

The possibility that predictions of atmospheric photochemistry/transport models are sensitive to uncertainties in reaction rates and other inputs stresses the need for rapid numerical integration schemes in rate photochemistry problems. Reducing the computational burden has a major merit in facilitating sensitivity studies to assess the effect of uncertainties on predicted ozone diminutions from NOx (NO + NO2) in the exhaust plume of SST engines. The paper discusses the validity of an algorithmic approach to integration of rate chemistry problems in combustion, developed by Rubel and Baronti for an approximate calculation of the production rate of the i-th chemical species involved. An analysis of two projected SST engines confirms the validity of the proposed algorithm. Because of the relative arithmetical simplicity, it may be easier to treat diffusion rate chemistry calculations using the Rubel and Baronti approximation than would be possible by other approaches.

Matloff, G. L.↗
NASA NTRS1979

Diffusion and phase change characterization by mass spectrometry

The high temperature diffusion of trace elements in metals and alloys was investigated. Measurements were made by high sensitivity mass spectrometry in which individual atoms were detected, and quantitative data was obtained for zircaloy-2, 304 stainless steel, and tantalum. Additionally, a mass spectrometer was also an analytical tool for determining an allotropic phase change for stainless steel at 955 C, and a phase transition region between 772 C and 1072 C existing for zircaloy-2. Diffusion rates were measured in thin (0.001" (0.0025 cm) and 0.0005" (0.0013 cm)) ribbons which were designed as high temperature thermal ion sources, with the alkali metals as naturally occurring impurities. In the temperature and pressure regime where diffusion measurements were made, the solute atoms evaporated from the ribbon filaments when the impurities diffused to the surface, with a fraction of these impurity atoms ionized according to the Langmuir-Saha relation. The techniques developed can be applied to many other alloys important to space vehicles and supersonic transports; and, with appropriate modifications, to the diffusion of impurities in composites.

Koslin, M. E.↗
NASA NTRS1993

Diffusion of Na and K in the uppermost regolith of Mercury

We examine the conditions under which ions impacting the Hermean surface can act as a regional source of enhanced atmospheric column through ion implantation and subsequent release at the surface. At most latitudes, energetic (a few keV) Na or K ions which impact the nightside surface, are released quickly (well before noon) upon warming of the surface. We show that the relative sunrise/sunset difference produced by ion implantation is ((n)(sub SR) - (n)(sub SS)/(n)(sub Ave) = f, where f is the fraction of the photo-ions recycled, (n)(sub SR) is the average zenith column above the sunrise portion of the illuminated hemisphere, (n)(sub SS) is the average zenith column in the sunset portion, and (n)(sub Ave) is the average column over the sunlit disk. Thus, to produce a large sunrise/sunset difference via ion implantation and subsequent release requires efficient (close to total) recycling. We show that the most extensive set of available data reduced to Na column abundance does not show any sunrise enhancement. We argue that the K data do not permit an unambiguous interpretation in favor of sunrise/sunset differences. We further find that if an efficient surface loss process for the alkali is not operating after sunrise, the initial Na and K distribution will relax into the bulk of the solid. Preserved abundance gradients of Na and K in lunar glasses that the Arrhenius coefficients for impact glasses are likely more modest than those for laboratory glasses derived from rock by nonimpact processes, but the effect of the more modest diffusion rates is only to delay the efficient loss of Na by a few Earth days. We argue that implantation can lead to observable regional increases in the observed Na or K column densities only if it occurs at very high latitudes, where diffusion is slow. It is typically lower energy ions which impact at high latitude and these are both more numerous than the high energy ions and possess smaller average penetration depths; thus there are additional reasons to favor a high-latitude locus for any possible prompt return related increases in zenith column. We find that we cannot rule out sputtering as a source process, as the low-energy ions are efficient sputterers. Finally, we argue that the observed Na/K ratio in the atmopshere may be the expression of their different asymptotic rates of loss from the interiors of the regolith grains. If so, this allows us to fix the importance of sputtering and photon stimulated desorption relative to impact vaporization.

Killen, R. M.↗
DOE OSTI2022

Sodium diffusion in heterogeneous porous media: Connecting laboratory experiments and simulations

Sodium has been suggested as a tracer for brine in reservoir formations where a significant amount of sodium ion is found mainly in the aqueous phase. Fortunately, the most abundant sodium isotope, 23 Na, is Nuclear Magnetic Resonance (NMR) active, making it possible to study the structure and dynamical properties of both bulk and pore confined fluid systems. We investigated the diffusion of key dissolved sodium species in bulk solution and porous media as a function of composition, ionic strength, and permeability of the carbonate samples using NMR relaxometry and pulsed-field gradient (PFG) NMR techniques. We use Indiana limestone as an example of natural porous media and water as a freely diffusible tracer and carrier. We demonstrate apparent diffusion measurement of sodium based on changes in spin–spin relaxation time (T 2 ) signal in pore confinement. The diffusion rate of sodium decreases with increasing counter-ion size. This effect is greater at higher ionic strengths and lower chemical potentials in porous media. The reactive transport code, CrunchFlow, was used to complement the NMR experiments to simulate diffusion behavior in porous media. Combining these two methods provides a powerful approach to estimating effective diffusion coefficients in heterogeneous matrices. The modeling considers the influence of physical properties (porosity and tortuosity) and chemical properties (geochemical composition and chemical gradients). The results presented in this work highlight the advantage of measuring apparent diffusivity using NMR T 2 relaxometry in conjunction with numerical simulation to derive effective diffusivity and the corresponding matrix properties (i.e., tortuosity) of the system.

58 GEOSCIENCES↗
NASA NTRS1998

Laser-Induced Fluorescence Measurements of Translational Temperature and Relative Cycle Number by use of Optically Pumped Trace-Sodium Vapor

Sodium fluorescence induced by a narrow bandwidth tunable laser has been used to measure temperature, pressure, axial velocity and species concentrations in wind tunnels, rocket engine exhausts and the upper atmosphere. Optical pumping of the ground states of the sodium, however, can radically alter the shape of the laser induced fluorescence excitation spectrum, complicating such measurements. Here a straightforward extension of rate equations originally proposed to account for the features of the pumped spectrum is to make temperature measurements from spectra taken in pumped vapor. Also determined from the spectrum is the relative fluorescence cycle number, which has application to measurement of diffusion rate and transverse flow velocity. The accuracy of both the temperature and cycle-number measurements is comparable with that of temperature measurements made in the absence of pumping.

Dobson, Chris C.↗
NASA NTRS1999

Laser-Induced Fluorescence Measurements of Translational Temperature and Relative Cycle Number by use of Optically Pumped Trace-Sodium Vapor

Sodium fluorescence induced by a narrow-bandwidth tunable laser has been used to measure temperature, pressure, axial velocity, and species concentrations in wind tunnels, rocket engine exhausts, and the upper atmosphere. Optical pumping of the ground states of the sodium, however, can radically alter the shape of the laser-induced fluorescence excitation spectrum, complicating such measurements. Here a straightforward extension of rate equations originally proposed to account for the features of the pumped spectrum is used to make temperature measurements from spectra taken in pumped vapor. Also determined from the spectrum is the relative fluorescence cycle number, which has application to measurement of diffusion rate and transverse flow velocity, The accuracy of both the temperature and the cycle-number measurements is comparable with that of temperature measurements made in the absence of pumping.

Dobson, Chris C.↗
DOE OSTI2022

Method for fabricating embedded nanostructures with arbitrary shape

A layered heterostructure, comprising alternating layers of different semiconductors, wherein one of the atom species of one of the semiconductors has a faster diffusion rate along an oxidizing interface than an atom species of the other semiconductor at an oxidizing temperature, can be used to fabricate embedded nanostructures with arbitrary shape. The result of the oxidation will be an embedded nanostructure comprising the semiconductor having slower diffusing atom species surrounded by the semiconductor having the higher diffusing atom species. The method enables the fabrication of low- and multi-dimensional quantum-scale embedded nanostructures, such as quantum dots (QDs), toroids, and ellipsoids.

Wang, George T.↗
NASA NTRS1979

Plasma processes in inert gas thrusters

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.

Kaufman, H. R.↗
NASA NTRS1973

Recombination in radar meteors

Recombinations in the ionized columns generated by faint radar meteors are observed as: (1) A rapid loss of returned signal in the first few milliseconds after formation of the column; (2) an apparent absence of bright, low meteors; and (3) anomalies in apparent diffusion rates. Recombination at rates characteristic of dissociative recombination of ionized atmospheric molecules N2(+) and O2(+) is completely consistent with the observations. It appears either that the molecules are ionized in the initial formation of the ionized column or that there is rapid charge exchange. Recombination is a sufficient cause for the differences between diffusion measures and other atmospheric studies.

Southworth, R. B.↗
DOE OSTI2024

Vacancy diffusion barrier spectrum and diffusion correlation in multicomponent alloys

Vacancy diffusion serves a crucial role in many important kinetic behaviors and properties of multicomponent alloys. Essential questions, however, persist regarding how chemical complexity affects diffusion and what unique characteristics, if any, set these alloys apart from traditional metals. Using neural network kinetics model, we study vacancy diffusion in NbMoTa alloy across a broad temperature range (2600 to 800 K). Unlike pure metals, the two key diffusion parameters—diffusion correlation factor f and activation energy ΔG m —are not constant in alloys, but instead substantially decrease with decreasing temperature. This temperature dependence arises from a reduced number of active vacancy jump pathways at lower temperatures, leading to more correlated diffusion. Upon examining vacancy diffusion throughout the entire compositional space of the Nb-Mo-Ta system, we discover that the slowest vacancy diffusion surprisingly occurs in the non-equimolar region, rather than the equimolar concentration where the configurational entropy is highest. The diffusion barrier spectrum, characterizing the diffusion energy landscape, is an intrinsic material characteristic, which controls both f and ΔG m and, thereby, the diffusivity. Lastly, we find that the vacancy diffusion rate drops noticeably in the presence of local chemical order in the NbMoTa system, particularly for MoTa alloys with long-range B2 order.

Defects↗
DOE OSTI2023

Cool carriers: triplet diffusion dominates upconversion yield

Perovskites have gained popularity both as the active material in photovoltaics and as bulk triplet sensitizers for solid-state triplet–triplet annihilation upconversion (TTA-UC). Prior to widespread implementation into commercial photovoltaics, an in-depth understanding of the environmental influences on device performance is required. To this point, the temperature-dependent structure–function properties of TTA-UC within methylammonium formamidinium lead triiodide (MAFA)/rubrene UC devices are explored. A strong temperature dependence of the underlying UC dynamics is observed, where the maximum UC efficiency is achieved at 170 K, reflecting the competition between triplet diffusion length, diffusion rate, and triplet–triplet encounter events. Furthermore, a combination of spectroscopic and structural methods and theoretical modelling illustrates that despite the significantly increased carrier lifetime of the perovskite at low temperatures, the TTA-UC dynamics are not governed by the underlying sensitizer properties but rather limited by the underlying triplet diffusion.

Sullivan, Colette M.↗