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NASA NTRS1989

Comparison of theoretical and measured brightness temperature of a soybean canopy

A model for the brightness temperature of a canopy which is based on the physical characteristics of the vegetation is being developed. This model uses the Peake model to relate the scattering coefficient of the vegetation to its radiometric brightness temperature and a discrete scattering model to computer the scattering coefficient. A distorted Born approximation is used to provide a tractable solution to the scattering problem. To verify the theory a comparison has been made with experiments. Radiometric measurements of brightness temperature were made at L- and C-bands over a crop of mature soybeans, along with ground truth measurements. All model input parameters were measured; there were no free parameters to adjust to obtain agreement with the measurements. Results showed that agreement between theory and measurements was reasonable for horizontal polarization at both L- and C-bands with dry underlying soil.

Lang, R. H.↗

DOE OSTI2025

Speciation and diffusive dynamics in hydrated grain boundaries of complex oxide Gd2Ti2O7

Abstract Grain boundaries in polycrystalline materials significantly affect their properties, such as ionic transport, corrosion, and chemical durability. The pyrochlore compound (Gd 2 Ti 2 O 7 ) is employed as a model for complex oxides and is known for its diverse applications, including nuclear waste immobilization. Density functional theory-based first-principles molecular dynamics simulations were performed at different temperatures on the hydrated grain boundary system. The results show extensive transformations within the grain boundaries among hydrous water species (OH − , H 2 O, and H 3 O + ). The temperature dependence of self-diffusion coefficients follows Arrhenius behavior, with an activation energy of 35.9 kJ/mol for hydrogen and 46.3 kJ/mol for oxygen. The lifetime of OH − is about three to four times longer than that of H 2 O at temperatures from 800 to 2100 K, suggesting the greater stability of OH − over H 2 O, a unique characteristic of the grain boundaries. The estimated lifetime of the hydrous species decreases as the temperature increases, with an activation energy of 9.9 kJ/mol for OH − and 13.4 kJ/mol for H 2 O. While Gd 3 + is more mobile than Ti 4+ , both the Gd 3 + and Ti 4+ cations are orders of magnitude less mobile than the water species. The results suggest that water species are much more mobile within grain boundaries than in the bulk crystal and have the potential to penetrate deep into polycrystalline materials through grain boundaries, leading to grain boundary degradation and dissolution. The different mobilities of cations in complex oxides can lead to leaching of certain cations and incongruent dissolution during the chemical weathering of Earth and industrial materials.

B. Ghosh, Dipta↗

DOE OSTI2020

Robust foil regenerator flow loss and heat transfer tests under oscillating flow condition

A regenerator works as an energy storage component in a Stirling engine. Thus, it is one of the most critical components that makes the Stirling engine highly efficient. Traditionally, the regenerators are made of wire media such as woven screens and random fibers. These wire regenerators experience considerably high flow losses through the regenerator due to the flow separation and the resulting vortices. The high flow losses associated with the flow separation and vortices result in a lower engine efficiency. This research is to test a new robust foil regenerator to investigate its feasibility for free-piston Stirling engine applications. The robust foil regenerator is configured with parallel flow channels and stiffening ribs. Comparing to complex flows patterns in woven screen and random fiber regenerators, the flows in the parallel plates are simple and the flow losses are considerably small, and the heat transfer coefficient is also relatively small. To test the regenerator experimentally, a regenerator test rig was manufactured. To verify the accuracy of the test rig, a woven screen regenerator was made and tested prior to the robust foil regenerator test. The friction factor correlation of the woven screen regenerator shows a good agreement with the published regenerator correlations. The robust foil regenerator tests were conducted under the oscillating flow condition with different Reynolds numbers. The flow losses were measured with dynamic pressure transducers and the friction coefficient was derived from measured pressure drop. The measured temperature difference over the regenerator was used to calculate the heat transfer coefficient and Nusselt number. The figure of merit with two methods of NPH/NTU ratio and j/f ratio was calculated to evaluate the suitability of the robust foil regenerator. The results show that the robust foil regenerator has considerably higher figure of merit and therefore, better performance than other types of regenerator.

42 ENGINEERING↗

DOE OSTI2022

Experiments to Measure the Inversion Point of the Isothermal Reactivity Coefficient in a Water-Moderated Pin-Fueled Critical Assembly at Sandia

A new set of critical experiments exploring the temperature-dependence of the reactivity in a critical assembly is described. In the experiments, the temperature of the critical assembly will be varied to determine the temperature that produces the highest reactivity in the assembly. This temperature is the inversion point of the isothermal reactivity coefficient of the assembly. An analysis of relevant configurations is presented. Existing measurements are described and an analysis of these experiments presented. The overall experimental approach is described as are the modifications to the critical assembly needed to perform the experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Heating performance of a vapor compression heat pump cascaded with a thermoelectric heat pump

Air source heat pumps (ASHPs) are widely utilized for heating and cooling in residential buildings; however, their effectiveness in heating mode is compromised during extreme weather conditions. Extensive research endeavors have been undertaken to develop, test, and assess a cost-effective vapor compression ASHP suitable for cold climate regions. Further, this study takes an innovative approach by developing component and system prototypes for a cold climate heat pump. This design combines a thermoelectric heat pump (TEHP) with a traditional residential split ASHP to augment heating capacity in low ambient temperature conditions. The component and system prototypes underwent experimental testing in the psychrometric chambers. The experimental findings revealed a 13.6% to 13.7% increase in total heat pump heating capacity, accompanied by a 3.1% to 5.0% decrease in the coefficient of performance (COP) at ambient temperatures of -15°C and -19°C, when compared to the original ASHP. The COP of the TEHP is relatively constant, ranging from 1.63 to 1.76. This prototype offers a solution to address the challenges associated with reduced heat pump capacity at low ambient temperatures. The experimental results indicated that the lower the ambient temperature, thermoelectric heat pump auxiliary heating can increase the heating efficiency 60% in comparison to electric resistance.

42 ENGINEERING↗

DOE OSTI2026

An Ab Initio Molecular Dynamics Study of Key Thermodynamic Input Parameters for Computer Simulation of U-6Nb Solidification

The key to metallic fuel development is the fabrication of uranium metal and alloys into fuel forms. U-Nb alloys are one of the best candidates for a metallic fuel alloy with high-temperature strength sufficient to support the core, acceptable nuclear properties, good fabricability, and compatibility with usable coolant media. Melt processing has been a key component of the metallic fuel cycle, and process models require thermophysical parameters at elevated temperatures, particularly above the melting temperatures, regarding which experimental data are scarce, for accurate simulations and process development. By means of ab initio density-functional theory (DFT) quantum molecular dynamics (QMD), we have calculated the main thermophysical parameters—the density, thermal expansion coefficient, specific heat, thermal conductivity, melting temperature, latent heat of fusion, and viscosity—used in the modeling of the U-6 wt.% Nb alloy casting. The melting temperature of the U-6 wt.% Nb alloy at ambient pressure is obtained by means of QMD simulations using the Z-method. The ambient volume change and latent heat of melting of U-6 wt.% Nb are also derived from QMD simulations in conjunction with analytical fitting for the energy and pressure. The thermal conductivity for the solid U-Nb alloy is calculated from the semi-classical Boltzmann transport equation combined with an estimate of the electron relaxation time obtained from DFT simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Investigation of a high-temperature combination heat pump for lower-cost electrification in multifamily buildings

The development of space and water heating combination heat pumps capable of generating water temperatures high enough for convective heat emitters will enable more cost-effective and equitable decarbonization solutions for electrifying multifamily buildings. Here, in this paper, multifamily building models and a charge-sensitive mechanistic cycle model of a combination heat pump are developed, and the system performance is predicted based on the models. Unlike other state-of-the-art residential heat pumping equipment, the modeled combination heat pump using an economized, fluid-injected variable-speed compressor can achieve higher temperature lifts of 40° - 85°C, with lower installation costs and complexity. The model predicted heating coefficient of performance (COP h ) is 2.1 at an ambient temperature of -15°C with a high-temperature lift of nearly 85°C, and a seasonal coefficient of performance in heating mode (SCOP h ) ranges from 2 - 4 for different locations. The system shows 30% - 90% lower CO 2 eq emissions over a condensing gas boiler and 9% - 13% lower projected installation costs than two separate space and water heat pumping appliances.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRSDate not supplied

Insights Into Reconstructing REE Compositions of Melt From Zircon-Melt Partition Coefficients Using Zircon-Hosted Melt Inclusions From the Yellowstone Volcanic Province

Establishing the major and trace element composition of the Earth’s melts (Hadean to recent) is essential for understanding crustal evolution. Due to its physical-chemical resilience, zircon spans the complete age spectra of Earth’s history, and thus provides the only physical record from the early Earth. However, the petrological context i.e., the melt from which zircon crystallised, is often lost, except for inclusions of melt preserved within zircon. Melt inclusions in zircon (MI) provide a valuable tool to constrain zircon-melt REE partition coefficients (D REE ), which are used with the zircon REE chemistry to reconstruct melt compositions. Such reconstruction requires accurate partition coefficients, which are particularly sensitive to temperature, but also to pressure and melt composition. We determined the major and trace element compositions of 60 co-existing zircon-MI pairs from two ~ 2 Ma age rhyolites (the caldera-forming Huckleberry Ridge Tuff; HRT-C and the post-caldera Blue Creek Flow; BC-1) of the Yellowstone Plateau volcanic field by EPMA and SIMS, and calculated a set of 60 zircon-MI partition coefficients. The MI from both units are glassy with average silica contents of 78.30 ± 0.74 and 77.19 ± 1.11 wt %, and Ti-in-zircon crystallisation temperatures are 839 ± 36 and 835 ± 35 oC. Measured D REE patterns for each population (n = 30) are tightly constrained and exhibit a smooth pattern spanning ~ six orders of magnitude from La to Lu, (with exceptions at Ce and Eu), and for the HRT exhibit greater curvature (i.e., flatter) between the MREE to HREE compared to the BC-1. D REE patterns for the HRT have small to moderate Ce anomalies (Ce/Ce* Di 50 ± 40), whereas those in the BC-1 are larger (98 ± 45), and both units exhibit negligible to positive Eu anomalies (Eu/Eu* Di 1.07 ± 0.89 and 1.80 ± 2.01, respectively). We compare the trace element compositions of the MI to bulk-glass compositions from Yellowstone to assess any differences, which are small, then compare the measured MI compositions to those reconstructed using published partition coefficients (natural, empirical and experimental). The choice of D REE for reconstruction of the melt REE pattern results in differing petrogenetic interpretations.

Laura J. Crisp↗

DOE OSTI2025

Uncertainty quantification and sensitivity analysis of a nuclear thermal propulsion reactor startup sequence

The research presented in this article describes progress in applying stochastic methods, uncertainty quantification, parametric studies, and variance-based sensitivity analysis (also known as Sobol sensitivity analysis) to a full-core model of a nuclear thermal propulsion (NTP) system simulated via the radiation transport code Griffin to simulate neutronics. Our goal is to develop a reduced-order (surrogate) model that can be rapidly sampled with perturbations to multiple input parameters. In this NTP system, reactivity and power feedback affect the rotation of control drums (CDs), which is itself controlled by a hybrid proportional-integral-derivative (PID) controller actuated by the power demand and reactivity feedback from the numerical model. This model uses reactor kinetic feedback (mean generation time [Λ] and effective delayed neutron fraction [ β eff ] from a transient Griffin simulation executed via Griffin’s improved quasi-static solver to provide the kinetic parameters) as inputs to functions that control the CD rotation angle. By investigating numerous stochastic approaches, we developed a dual-purpose surrogate model of the NTP system, using polynomial regression in the Multiphysics Object-Oriented Simulation Environment (MOOSE) Stochastic Tools Module (STM). The trained model can be rapidly sampled while simultaneously perturbing various input parameters, such as coefficients on the PID control or temperature (directly affecting the neutron cross section). The surrogate model delivers accurate (within 5%) results at speeds orders of magnitude faster (minutes, not days of computational time) than the base model. Once the surrogate model has been trained, distributions of the uncertain parameters can be changed at will to investigate the effects of perturbing multiple inputs as well as the effects of these inputs on the model output. For example, coefficients used in the PID control system may vary due to some type of physical interference, or uncertainty may exist in the temperature of the neutron cross sections in various regions of the reactor. A distribution can be placed on these parameters, and operational boundaries can be determined. The goal of this work is to support development of an advanced control system for operating CDs in a functioning NTP system. This work is a scoping study of the MOOSE STM.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

NASA NTRS1991

Disordering and H-embrittlement of Pb(110) surface using embedded atom method and molecular dynamics

The dynamics and structure of the crystal melt interface are of great importance in crystal growth, melting, and other properties of the solid-liquid interface. The Embedded Atom Method (EAM), a semiempirical method developed by Daw and Baskes for determining the energetics of atoms in a bulk environment, is a useful method in the computer simulation. The EAM functions of PB in conjunction with the MD code are employed to study melting and disordering of the Pb(100) surface. The EAM functions are fitted to the bulk experimental data at zero temperature, and it is not clear if it will behave correctly at higher temperatures. In fact, it is shown that use of a similar type of potential at higher temperatures might result in a negative coefficient of thermal expansion. The primary purpose here is to perform MD simulation combined with the EAM functions of PB to study melting of the Pb(100) surface. This provides an accurate test of the EAM functions at higher temperatures. In particular, we calculate the two dimensional structure factor, the two dimensional distribution function, and density profile as a function of temperature up to the melting point of lead.

Karimi, Majid↗

NASA NTRS1973

Detection of moisture and moisture related phenomena from Skylab

The author has identified the following significant results. This is a preliminary report on the ability to detect soil moisture variation from the two different sensors on board Skylab. Initial investigations of S190A and Sl94 Skylab data and ground truth has indicated the following significant results. (1) There was a decrease in Sl94 antenna temperature from NW to SE across the Texas test site. (2) Soil moisture increases were measured from NW to SE across the test site. (3) There was a general increase in precipitation distribution and radar echoes from NW to SE across the site for the few days prior to measurements. This was consistent with the soil moisture measurements and gives more complete coverage of the site. (4) There are distinct variations in soil textures over the test site. This affects the moisture holding capacity of soils and must be considered. (5) Strong correlation coefficients were obtained between S194 antenna temperature and soil moisutre content. As the antenna temperature decreases soil moisture increases. (6) The Sl94 antenna temperature correlated best with soil mositure content in the upper two inches of the soil. A correlation coefficient of .988 was obtained. (7) Sl90A photographs in the red-infrared region were shown to be useful for identification of Abilene clay loam and for determining the distribution of this soil type.

Eagleman, J. R.↗

DOE OSTI2021

Temperature-dependent rotationally inelastic collisions of OH – and He

We have studied the fundamental rotational relaxation and excitation collision of OH – J = 0 ↔ 1 with helium at different collision energies. Using state-selected photodetachment in a cryogenic ion trap, the collisional excitation of the first excited rotational state of OH – has been investigated and absolute inelastic collision rate coefficients have been extracted for collision temperatures between 20 and 35 K. Furthermore, the rates are compared with accurate quantum scattering calculations for three different potential-energy surfaces. Good agreement is found within the experimental accuracy, but the experimental trend of increasing collision rates with temperature is only in part reflected in the calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1990

Nonequilibrium H2-air reactions in shock tunnel nozzle

A nitrogen-water vapor mixture simulating hydrogen-air combustion products was produced and expanded in the nozzle of the 16-inch Combustion-Driven Shock Tunnel at NASA Ames Research Center. The measured OH concentrations are smaller than those calculated by the conventional one-temperature reaction model even when the reaction rate coefficients are multiplied by a factor of 10. The values calculated by a two-temperature model bound the experimental values under one operating condition, but fail to do so in the other. The discrepancy between experiment and calculation is unresolved.

Lee, Seung-Ho↗

NASA NTRS1993

Quasi-decadal variability of the stratosphere: Influence of long-term solar ultraviolet variations

A multiple regression statistical model is applied to investigate the existence of upper-stratospheric ozone, temperature, and zonal wind responses to long-term (solar cycle) changes in solar ultraviolet radiation using 11.5 years of reprocessed Nimbus-7 Solar Backscattered Ultraviolet (SBUV) data and 12.4 years of National Meteorological Center (NMC) data. A positive solar cycle variation of independently measured ozone and temperature occurs with maximum amplitude near the low-latitude stratopause. The seasonal solar regression coefficients near 1 mb for both ozone and temperature occur at low latitudes supporting a role for photochemical and radiative forcing in their origin. Zonal wind perturbations that correlate with long-term solar ultraviolet variations are a strong function of season and pressure level. Above approximately 2 mbar, the largest solar-correlated zonal wind enhancements occur at middle winter latitudes near the time of winter solstice in both hemispheres. The Northern Hemisphere December enhancement at 1 mb was especially large, 23 +/- 9 m/s from solar minimum to maximum during the last solar cycle. The derived ozone, temperature, and zonal wind increases with increasing solar ultraviolet flux near the stratopause are larger than predicted by models that consider primarily photochemical and radiative processes. The higher ozone and temperature response amplitudes at low latitudes may be due to modified ozone transport and adiabatic temperature changes induced by the dynamical response. If the midlatitude winter solstice wind enhancements are solar induced, their high amplitudes require a positive feedback due to wave-mean flow interaction such that the planetary wave drag on the flow is reduced under solar maximum conditions.

Hood, L. L.↗

NASA NTRS2012

Variability and Anomalous Trends in the Global Sea Ice Cover

The advent of satellite data came fortuitously at a time when the global sea ice cover has been changing rapidly and new techniques are needed to accurately assess the true state and characteristics of the global sea ice cover. The extent of the sea ice in the Northern Hemisphere has been declining by about -4% per decade for the period 1979 to 2011 but for the period from 1996 to 2010, the rate of decline became even more negative at -8% per decade, indicating an acceleration in the decline. More intriguing is the drastically declining perennial sea ice area, which is the ice that survives the summer melt and observed to be retreating at the rate of -14% per decade during the 1979 to 2012 period. Although a slight recovery occurred in the last three years from an abrupt decline in 2007, the perennial ice extent was almost as low as in 2007 in 2011. The multiyear ice, which is the thick component of the perennial ice and regarded as the mainstay of the Arctic sea ice cover is declining at an even higher rate of -19% per decade. The more rapid decline of the extent of this thicker ice type means that the volume of the ice is also declining making the survival of the Arctic ice in summer highly questionable. The slight recovery in 2008, 2009 and 2010 for the perennial ice in summer was likely associated with an apparent cycle in the time series with a period of about 8 years. Results of analysis of concurrent MODIS and AMSR-E data in summer also provide some evidence of more extensive summer melt and meltponding in 2007 and 2011 than in other years. Meanwhile, the Antarctic sea ice cover, as observed by the same set of satellite data, is showing an unexpected and counter intuitive increase of about 1 % per decade over the same period. Although a strong decline in ice extent is apparent in the Bellingshausen/ Amundsen Seas region, such decline is more than compensated by increases in the extent of the sea ice cover in the Ross Sea region. The results of analysis of MODIS, AMSR-E and SSM/I data reveal that the sea ice production rate at the coastal polynyas along the Ross Ice Shelf has been increasing since 1992. This also means that the salinization rate and the formation of bottom water in the region are going up as well. Simulation studies indicate that the stronger production rate is likely associated with the ozone hole that has caused a deepening of the lows in the West Antarctic region and therefore stronger winds off the Ross Ice Shelf. Stronger winds causes larger coastal polynyas near the shelf and hence an enhanced ice production in the region during the autumn and winter period. Results of analysis of temperature data from MODIS and AMSR-E shows that the area and concentration of the sea ice cover are highly correlated with surface temperature for both the Arctic and Antarctic, especially in the seasonal regions where the correlation coefficients are about 0.9. Abnormally high sea surface temperatures (SSTs) and surface ice temperatures (SITs) were also observed in 2007 and 2011when drastic reductions in the summer ice cover occurred, This phenomenon is consistent with the expected warming of the upper layer of the Arctic Ocean on account of ice-albedo feedback. Changes in atmospheric circulation are also expected to have a strong influence on the sea ice cover but the results of direct correlation analyses of the sea ice cover with the Northern and the Southern Annular Mode indices show relatively weak correlations, This might be due in part to the complexity of the dynamics of the system that can be further altered by some phenomena like the Antarctic Circumpolar Wave and extra polar processes like the El Nino Southern Oscillation (ENSO) and the Pacific Decadal Oscillation (POD),

Comiso, Josefino C.↗

DOE OSTI2021

Active Tuning of Optical Constants in the Visible–UV: Praseodymium-Doped Ceria—a Model Mixed Ionic–Electronic Conductor

Mixed ionic-electronic conductors offer chemical and electrical means for active tuning of their optical constants, e.g. with variations in oxygen non-stoichiometry in Pr 0.1 Ce 0.9 O 2-δ , enabling implementation of adaptive thin film optical devices. Here, we demonstrate in-situ chemo-tuning of the extinction coefficient in Pr 0.1 Ce 0.9 O 2-δ at elevated temperatures and provide a tuning model that treats the interdependence of mobile oxygen vacancies and small polarons coupled to variations in optically active praseodymium ions. Further, a new means for electro-tuning of the optical constants of mixed ionic-electronic conductors was demonstrated experimentally and modeled for Pr 0.1 Ce 0.9 O 2-δ thin films deposited on grid-like electrode structures. Modeling of non-steady state optical transmittance modulations in the latter allows for estimation of oxygen vacancy mobility that determines the switching speed of the device. Quenched-in values of nr and k to room temperature become nonvolatile, providing a modulation range in the extinction coefficient of Δk ~0.1 (change of ~800%) and in the refractive index of Δn r ~0.1 (relative to initial n r of ~2.35). Key figures of merit including, transmission optical modulation of ~0.04 per 1 mV nm -1 , switching energy per area of 670 pJ μm -2 and switching times of seconds, were demonstrated, with further improvements possible.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Expression of interfacial Seebeck coefficient through grain boundary engineering with multi-layer graphene nanoplatelets

Energy filtering has been a long-sought strategy to enhance a thermoelectric material's figure of merit zT through improving its power factor. Here we show a composite of multi-layer graphene nanoplatelets (GNP) and n-type Mg 3 Sb 2 leads to the expression of an energy filtering like effect demonstrated by an increase in the material's Seebeck coefficient and maximum power factor, without impact on the material's carrier concentration. We analyse these findings from the perspective of a heterogeneous material consisting of grain and grain boundary phases, instead of a more traditional and common analysis that assumes a homogeneously transporting medium. An important implication of this treatment is that it leads to the development of an interfacial Seebeck coefficient term, which can explain the observed increase in the material's Seebeck coefficient. The contribution of this interfacial Seebeck coefficient to the overall Seebeck coefficient is determined by the relative temperature drop across the grain boundary region compared to that of the bulk material. In Te doped Mg 3 Sb 2 we show the introduction of GNP increases the interfacial thermal resistance of grain boundaries, enhancing the contribution of the interfacial Seebeck coefficient arising from grain boundaries to the overall Seebeck coefficient. Without significant detriment to the electrical conductivity this effect results in a net increase in maximum power factor. This increased interfacial thermal resistance also leads to the synergistic reduction of the total thermal conductivity. As a result, we enhance zT of the Mg 3 Sb 2 to a peak value of 1.7 near 750 K. Considering the two-dimensional nature of the grain boundary interface, this grain boundary engineering strategy could be applied to a few thermoelectric systems utilizing various two-dimensional nanomaterials.

42 ENGINEERING↗

NASA NTRS1980

Dissociative charge transfer of H/+/ ions with H2 and D2 molecules from 78 to 330 K

The dissociative charge transfer of He(+) ions with H2 and D2 molecules has been studied using a temperature-variable drift-tube mass-spectrometer apparatus over the temperature range 78 to 330 K. The binary rate coefficients are small at 300 K, approximately 10 to the -13th to 10 to the -14th cu cm/sec, and only slightly larger at 78 K. Termolecular contributions to the binary rate coefficients are found to be small at 330 K but increase substantially with decreasing temperature. Two-body charge transfer with D2 is found to be slower than with H2 by a factor of 10, in good agreement with recent theoretical predictions, although the measured values of the rate coefficients are larger by a factor of about 4 than the predicted values.

Johnsen, R.↗