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At least 595 records · Page 33

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NASA NTRS1986

Convective diffusion in protein crystal growth

A protein crystal modeled as a flat plate suspended in the parent solution, with the normal to the largest face perpendicular to gravity and the protein concentration in the solution adjacent to the plate taken to be the equilibrium solubility, is studied. The Navier-Stokes equation and the equation for convective diffusion in the boundary layer next to the plate are solved to calculate the flow velocity and the protein mass flux. The local rate of growth of the plate is shown to vary significantly with depth due to the convection. For an aqueous solution of lysozyme at a concentration of 40 mg/ml, the boundary layer at the top of a 1-mm-high crystal has a thickness of 80 microns at 1 g, and 2570 microns at 10 to the -6th g.

Baird, J. K.↗

DOE OSTI2024

Grazing Incidence Wide-Angle X-ray Scattering of Water Adsorption in Polyamide Barrier Layers of Reverse Osmosis Membranes

To understand the relationship between the intermolecular structure of aromatic polyamide (PA) scaffold and the water molecules in the barrier layers of reverse osmosis (RO) membranes, a grazing incidence wide-angle X-ray scattering (GIWAXS) study was carried out on freestanding PA thin films at varying relative humidity (RH) conditions. The scattering results were analyzed by an interference scattering model, containing a phase factor between a PA chain and an adsorbed water molecule. This model yielded good fits to the GIWAXS profiles where the water adsorption was found to vary linearly with RH. Atomistic molecular dynamics (MD) simulations were also performed to complement the experimental study. Furthermore, the simulations revealed that a rapid condensation layer initially formed on the PA film surface, followed by the slow water molecule diffusion inside the PA membrane. Sparse adsorbed water, isolated in subnanopores of the PA film adjacent to the polar atoms, even in very low quantities, modifies the X-ray scattering. Atomistic simulations at the microscopic scale provide partial support for several X-ray scattering findings.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Tools for Assessing Performance (TAP) Project: FY2023 Quarter 2 Report

LANL personnel presented TAP-sponsored work at the 103 rd Annual Meeting of the American Meteorological Society, which was held in Denver, CO in January 2023. There were four different presentations related to TAP-sponsored work that were given by LANL staff and studentsat this meeting: (1) Gloeckler, T., M. Nelson, H. Shah, M. Deshler, L. Wedell, R. Linn, N. Duboc, S. Pol, P. Bieringer, A. Annunzio, B. Martin, and H. Tinnesand, 2023. Testing Validity and Limitations of a Low-Order Diffusive Wake Model. 15 th Symposium on the Urban Environment, January 8-12, 2023, Denver, CO, U.S.A. (2) Nelson, M., H. Shah, T. Gloeckler, M. Deshler, L. Wedell, A. Ortega, R. Linn, N. Duboc, P. Conry, S. Pol, and H. Tinnesand, 2023. The Isolated Building Wake Experiment. Paper 1A.1. 24 th Symposium on Boundary Layers and Turbulence, January 8-12, 2023. Denver, CO, U.S.A. (3) Shah, H., M. Nelson, S. Pol, R. Linn, N. Duboc, and H. Tinnesand, 2023. Detailed Measurement of a Building Wake Under Real-World Atmospheric Conditions. Poster 102. 24 th Symposium on Boundary Layers and Turbulence, January 8-12, 2023, Denver, CO, U.S.A. (4) Wedell, L., M. Nelson, H. Shah, T. Gloeckler, M. Deshler, R. Linn, S. Pol, H. Tinnesand, 2023. The Isolated Building Wake Experiment: Using a Rotating Building to Mulitply the Number of Wake Measurement Locations without Moving the Instruments. Paper 1A.4A. 24 th Symposium on Boundary Layers and Turbulence, January 8-12, 2023, Denver, CO, U.S.A.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1974

Impact of combustion products from Space Shuttle launches on ambient air quality

The present work describes some multilayer diffusion models and a computer program for these models developed to predict the impact of ground clouds formed during Space Shuttle launches on ambient air quality. The diffusion models are based on the Gaussian plume equation for an instantaneous volume source. Cloud growth is estimated on the basis of measurable meteorological parameters: standard deviation of the wind azimuth angle, standard deviation of wind elevation angle, vertical wind-speed shear, vertical wind-direction shear, and depth of the surface mixing layer. Calculations using these models indicate that Space Shuttle launches under a variety of meteorological regimes at Kennedy Space Center and Vandenberg AFB are unlikely to endanger the exposure standards for HCl; similar results have been obtained for CO and Al2O3. However, the possibility that precipitation scavenging of the ground cloud might result in an acidic rain that could damage vegetation has not been investigated.

Dumbauld, R. K.↗

NASA NTRS1975

Solar cells for terrestrial applications

The power efficiency curves of photovoltaic solar cells were investigated as a function of the forbidden energy gap (E sub g) and the current-voltage characteristic of the diode. Minority carrier injection, depletion layer recombination, and interface recombination terms were considered in models for the I-V characteristic. The collection efficiency for photons with energy between (E sub g) and an upper energy cutoff (E sub w) was assumed to be 100% and zero otherwise. Results are presented in terms of a single parameter related to the ratio of depletion layer width and minority carrier diffusion length. It was found that increasing depletion layer recombination shifts the efficiency curves to larger values of the energy without changing the shape of the efficiency curve appreciably. It is believed that similar results would be obtained whenever the quality factors in the exponential energy gap and forward bias terms are equal.

Chernow, F.↗

NASA NTRS1992

Systematic study of Reynolds stress closure models in the computations of plane channel flows

The roles of pressure-strain and turbulent diffusion models in the numerical calculation of turbulent plane channel flows with second-moment closure models are investigated. Three turbulent diffusion and five pressure-strain models are utilized in the computations. The main characteristics of the mean flow and the turbulent fields are compared against experimental data. All the features of the mean flow are correctly predicted by all but one of the Reynolds stress closure models. The Reynolds stress anisotropies in the log layer are predicted to varying degrees of accuracy (good to fair) by the models. None of the models could predict correctly the extent of relaxation towards isotropy in the wake region near the center of the channel. Results from the directional numerical simulation are used to further clarify this behavior of the models.

Demuren, A. O.↗

NASA NTRS1993

Perspective - Systematic study of Reynolds stress closure models in the computations of plane channel flows

Demuren, A. O.↗

NASA NTRS1999

A Validated All-Pressure Fluid Drop Model and Lewis Number Effects for a Binary Mixture

The differences between subcritical liquid drop and supercritical fluid drop behavior are discussed. Under subcritical, evaporative high emission rate conditions, a film layer is present in the inner part of the drop surface which contributes to the unique determination of the boundary conditions; it is this film layer which contributes to the solution's convective-diffusive character. In contrast, under supercritical condition as the boundary conditions contain a degree of arbitrariness due to the absence of a surface, and the solution has then a purely diffusive character. Results from simulations of a free fluid drop under no-gravity conditions are compared to microgravity experimental data from suspended, large drop experiments at high, low and intermediary temperatures and in a range of pressures encompassing the sub-and supercritical regime. Despite the difference between the conditions of the simulations and experiments (suspension vs. free floating), the time rate of variation of the drop diameter square is remarkably well predicted in the linear curve regime. The drop diameter is determined in the simulations from the location of the maximum density gradient, and agrees well with the data. It is also shown that the classical calculation of the Lewis number gives qualitatively erroneous results at supercritical conditions, but that an effective Lewis number previously defined gives qualitatively correct estimates of the length scales for heat and mass transfer at all pressures.

Harstad, K.↗

DOE OSTI2020

Structural Implications of Interfacial Hydrogen Bonding in Hydrated Wyoming-Montmorillonite Clay

Montmorillonite (MMT) clay - a layered porous nanomaterial used as seals in engineered waste containment barriers for spent nuclear fuel - adopts discrete hydration/swelling states depending upon surrounding water and ion activities and confining pressure. The structure of nanoconfined water and charge-balancing counterions in the clay mineral interlayers dictate the swelling and mechanical behavior of MMT, so a molecular model for this clay with high structural fidelity is required to accurately predict the reliability of long-term nuclear waste storage. Here, we present a molecular model for MMT that is based on high resolution transmission electron microscopy of Wyoming-MMT single crystals. Imaging data unambiguously show a cis-vacant arrangement of structural hydroxyl groups in the octahedral sheet, whereas existing molecular models assume a centrosymmetric trans-vacant configuration for MMT. Furthermore, using atomistic simulations, we find that the cis-vacant arrangement of structural hydroxyl groups significantly affects the structure of adsorbed water yielding a larger population of hydrogen bonds with bridging oxygens on the tetrahedral sheet and weak hydrogen bonding between the hydroxyl groups in the octahedral sheet and water in the clay mineral interlayers. As a result, water adsorbed in the interlayer is more "ice-like", with stronger ordering and lower density, although the diffusivity of the interlayer species is not significantly diminished. Our improved structural model for MMT provides insight into the energetics of water adsorption, which ultimately dictates its pore- to macro-scale swelling, transport, and fracture properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Reshaping of Truncated Pd Nanocubes: Energetic and Kinetic Analysis Integrating Transmission Electron Microscopy with Atomistic-Level and Coarse-Grained Modeling

Stability against reshaping of metallic fcc nanocrystals synthesized with tailored far-from-equilibrium shapes is key to maintaining optimal properties for applications such as catalysis. Yet Arrhenius analysis of experimental reshaping kinetics, and appropriate theory and simulation, is lacking. As such, we use TEM to monitor the reshaping of Pd nanocubes of ~25 nm side length between 410 °C (over ~4.5 h) and 440 °C (over ~0.25 h), extracting a high effective energy barrier of E eff ≈ 4.6 eV. We also provide an analytic determination of the energy variation along the optimal pathway for reshaping that involves transfer of atoms across the nanocube surface from edges or corners to form new layers on side {100} facets. The effective barrier from this analysis is shown to increase strongly with the degree of truncation of edges and corners in the synthesized nanocube. Theory matches experiment for the appropriate degree of truncation. In addition, we perform simulations of a stochastic atomistic-level model incorporating a realistic description of diffusive hopping for undercoordinated surface atoms, thereby providing a visualization of the initial reshaping process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

Monitoring biological impacts of space shuttle launches from Vandenberg Air Force Base: Establishment of baseline conditions

Space shuttle launches produce environmental impacts resulting from the formation of an exhaust cloud containing hydrogen chloride aerosols and aluminum oxide particulates. Studies have shown that most impacts occur near-field (within 1.5 km) of the launch site while deposition from launches occurs far-field (as distant as 22 km). In order to establish baseline conditions of vegetation and soils in the areas likely to be impacted by shuttle launches from Vandenberg Air Force Base (VAFB), vegetation and soils in the vicinity of Space Launch Complex-6 (SLC-6) were sampled and a vegetation map prepared. The areas likely to be impacted by launches were determined considering the structure of the launch complex, the prevailing winds, the terrain, and predictions of the Rocket Exhaust Effluent Diffusion Model (REEDM). Fifty vegetation transects were established and sampled in March 1986 and resampled in September 1986. A vegetation map was prepared for six Master Planning maps surrounding SLC-6 using LANDSAT Thematic Mapper imagery as well as color and color infrared aerial photography. Soil samples were collected form the 0 to 7.5 cm layer at all transects in the wet season and at a subsample of the transects in the dry season and analyzed for pH, organic matter, conductivity, cation exchange capacity, exchangeable Ca, Mg, Na, K, and Al, available NH3-N, PO4-P, Cu, Fe, Mn, Zn, and TKN.

Schmaizer, Paul A.↗

NASA NTRS1995

Effects of energy release on near field flow structure of gas jets

The primary objective is to understand how buoyancy affects the structure of the shear layer, the development of fluid dynamic instabilities, and formation of the coherent structures in the near-nozzle regions of gas jets. The secondary objectives are to study the role of buoyancy in lifting and reattachment process of diffusion flames, to evaluate the scaling behavior of diffusion flames, and to aid development and/or validation of theoretical models by providing quantitative data in the absence of buoyancy. Fast reacting hydrogen or hydrogen-inert fuels are used to isolate the effects of buoyancy on fluid dynamics without masking the flame behavior by soot and radiative heat transfer. This choice of fuel also permits an evaluation of simulating low gravity in low pressure ground experiments because the similarity constraints are relaxed for the fast reacting, nonsooting diffusion flames. The diagnostics consists primarily of a color schlieren system coupled with computer generated rainbow filters, video recording, and image analysis. The project involves (1) drop tower experiments, (2) ground experiments, and (3) theoretical analysis.

Agrawal, Ajay K.↗

NASA NTRS1994

Theoretical Study of the Effect of an AlGaAs Double Heterostructure on Metal-Semiconductor-Metal Photodetector Performance

The impulse and square-wave input response of different GaAs metal-semiconductor-metal photodetector (MSM) designs are theoretically examined using a two dimensional drift- diffusion numerical calculation with a thermionic-field emission boundary condition model for the heterojunctions. The rise time and the fall time of the output signal current are calculated for a simple GaAs, epitaxially grown, MSM device as well as for various double-heterostructure barrier devices. The double heterostructure devices consist of an AlGaAs layer sandwiched between the top GaAs active, absorption layer and the bottom GaAs substrate. The effect of the depth of the AlGaAs layer on the speed and responsivity of the MSM devices is examined. It is found that there is an optimal depth, at fixed applied bias, of the AlGaAs layer within the structure that provides maximum responsivity at minimal compromise in speed.

Salem, Ali F.↗

DOE OSTI2026

Extreme Temperature Cryptography Based On Nitrogen-Incorporated Ultrananocrystalline Diamond

Physical entropy sources that remain stable under extreme temperatures are essential for cryptography in emerging technological frontiers in deep space exploration, geothermal energy harvesting, and nuclear energy. However, conventional semiconductor platforms fail to generate stable and reliable cryptographic keys above 200 degrees C due to performance degradation. Here, we report a diamond-based cryptographic primitive that exploits the defect-rich sp 2 -bonded grain boundary network in nitrogen-incorporated ultrananocrystalline diamond (n-UNCD) film as a robust entropy source to generate cryptographic keys that remain operationally stable even after enduring extreme temperatures of 700 degrees C for 54 h while also surviving thermal cycling between room temperature and 700 degrees C for 48 h. The strength of the generated keys is assessed through several cryptographic metrics such as bit uniformity, entropy, hamming distances, and correlation coefficients, all of which are found to be near their respective ideal values. Moreover, the generated keys pass the NIST SP 800 and SP 800-90B tests and are also resilient to supply bias variations and a regression-based machine learning attack model based on the Fourier series. The robustness of the keys is attributed to the better thermal stability and chemical inertness of the n-UNCD film. This is supported by high-resolution energy-dispersive X-ray spectroscopy (EDS), which shows no significant lateral diffusion of metal atoms into the n-UNCD layer, and by Raman spectroscopy, which reveals no significant changes in the bonding configuration of the n-UNCD structure. Our findings highlight the remarkable potential of n-UNCD film for extreme environment cryptography by expanding the operational limits of conventional hardware security platforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Modularization of Ceramic Hollow Fiber Membrane Technology for Air Separation

This proposed project is aimed at studying high performance and economically competitive ceramic membrane technology for air separation and high-purity oxygen production using hollow fiber ceramic membrane stack and module technology. The design of the single permeate membrane is a hollow fiber substrate-supported thin tri-layer structure. Radially well-aligned micro-channels are embedded in the thick substrate and open at the inner surface of the substrate, enabling facile air/gas diffusion. The tri-layer structure of thin dense membrane layer (~ 10 µm) sandwiched by porous surface layer on either side is then built on the substrate using advanced fabrication process. The tri-layer structure design allows different materials to be used in different layers, where the materials of surface layers have high surface exchange coefficients while the material of dense layer has high bulk diffusivity. Such a synergetic combination leads to high permeation performance. The focus of the proposed project will be on membrane stack/module development using the developed single hollow fiber membranes, including: 1) fabrication and characterization of novel single hollow fiber membranes; 2) membrane stack design and assembly using fabricated single membranes; 3) stack modeling and analysis to guide membrane stack designs; 4) permeation performance testing and characterization of membrane stacks. The hollow fiber feature and simple sealing requirement enable very compact design of membrane stacks, which have excellent flexibility for further modularizations at different scales. The operations of such membrane stack and module may employ the exhaust heat from other components of Integrated Gasification Combined Cycle and oxy-combustion systems. Therefore, modularization of such an air separation membrane technology can be incorporated into the DOE’s REMS (radically engineered modular systems)-gasification skid and support the oxidant feed of an oxygen-blown REMS gasifier scaled to different ranges.

01 COAL, LIGNITE, AND PEAT↗

NASA NTRS1980

Studies of H2O on beta-AgI surfaces - An effective pair potential model

The adsorption of a water molecule on surfaces of beta-AgI, the hexagonal crystal believed to be primarily responsible for the ice-nucleating properties of AgI, is studied on the basis of an effective pair potential model. The water molecule is represented by a rigid point charge ST-2 model and the AgI substrate by an array of point atoms, and maximal binding energy surfaces and optimal H2O configurations are generated for the water molecule adsorbed on the rigid and unrelaxed basal and prism faces. Modeling of H2O adsorption above a two-layer ledge, an iodine vacancy and an H2O molecule trapped in the vacancy indicates that H2O adsorption is favored at interstitial sites where no substrate atoms lie directly below. The prism face is found to attract the water molecule more strongly and provide larger energy barriers to surface diffusion than basal face sites, with the ideal basal faces providing hexagonal patterns of adsorption sites for the H2O with preferred dipole moments aligned.

Hale, B. N.↗

NASA NTRS1996

Charge Collection in Simple EPI Diodes

Charge collection from ion tracks in epi diodes is investigated by computer simulations. As previously noted by others, collected charge can exceed charge liberated in the epi layer. Several cases are compared to illustrate the effect of changing ion LET, epi doping density, and doping types. It is found that the n(sup +)-p-p(sup +) diode displays a funneling regime and a diffusion regime (as previously noted by others),, but the p(sup +)-n-n(sup +) diode does not. Simple models are proposed for quantitative estimates of collected charge. A qualitative two-state picture of funneling is discussed.

epi diodes↗

NASA NTRSDate not supplied

Ice Growth Model and Lunar Tanker for Polar Water Extraction

In-Situ Resource Utilization (ISRU) is a major component of sustainable and cost-effective missions to the Moon and beyond. Ever since it has been identified in the Permanently Shadowed Regions (PSRs) of the Moon, water has become a resource of interest for it’s wide range of uses such as life support and hydrogen and oxygen rocket propellant. It is ice-bound in the regolith, so separation typically involves heating to sublimation temperatures and capturing at very low pressure. One option is to then store it in ice form and transport it out of the PSR and into a sunlit ridge. From here, processes such as electrolysis can be performed. An understanding of frost growth dynamics under rarefied conditions is necessary for successful water production, though. An analytical model was developed using a Diffusion-Limited Aggregation (DLA) approach to evaluate bulk thermal conductivity changes of frost under varying conditions. This model will be evaluated using a one-dimensional frost growth experiment on a horizontal, flat plate under vacuum and cryogenic conditions. The tests will measure frost growth rate and bulk density, and the thermal conductivity of the ice layer as a function of thickness for different plate temperatures. The test data will then be used to validate and improve the analytical model.

Lunar water↗