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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2023

Antiferromagnetic metal phase in an electron-doped rare-earth nickelate

Long viewed as passive elements, antiferromagnetic materials have emerged as promising candidates for spintronic devices due to their insensitivity to external fields and potential for high-speed switching. Recent work exploiting spin and orbital effects has identified ways to electrically control and probe the spins in metallic antiferromagnets, especially in non-collinear or non-centrosymmetric spin structures. The rare-earth nickelate NdNiO 3 is known to be a non-collinear antiferromagnet in which the onset of antiferromagnetic ordering is concomitant with a transition to an insulating state. In this work, we find that for low electron doping, the magnetic order on the nickel site is preserved, whereas electronically, a new metallic phase is induced. We show that this metallic phase has a Fermi surface that is mostly gapped by an electronic reconstruction driven by bond disproportionation. Furthermore, we demonstrate the ability to write to and read from the spin structure via a large zero-field planar Hall effect. Our results expand the already rich phase diagram of rare-earth nickelates and may enable spintronics applications in this family of correlated oxides.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications

The inevitable formation of passivating oxide films on the surface of the TiFe intermetallic compound limits its performance as a stationary hydrogen storage material. Extensive experimental efforts have been dedicated to the activation of TiFe, i.e. oxide layer removal prior to utilization for hydrogen storage. However, development of an efficient activation protocol necessitates a fundamental understanding of the composition and structure of the air-exposed surface and its interaction with hydrogen, which is currently absent. Therefore, in this study we explored the growth and nature of oxide films on the most exposed TiFe surface (110) in depth using static and dynamic first-principles methods. We identified the lowest energy structures for six oxygen coverages up to approximately 1.12 nm of thickness with a global optimization method and studied the temperature effects and structural evolution of the oxide phases in detail via ab initio molecular dynamics (AIMD). Based on structural similarity and coordination analysis, motifs for TiO 2 and TiFeO 3 as well as Ti(FeO 2 ) x (x = 2, 3 or 5) phases were identified. On evaluating the interaction of the oxidized surface with hydrogen, a minimal energy barrier of 0.172 eV was predicted for H 2 dissociation while H migration from the top of the oxidized surface to the bulk TiFe was limited by several high-lying energy barriers above 1.4 eV. Our mechanistic insights will prove themselves valuable for informed designs towards new activation methods of TiFe and related systems as hydrogen storage materials.

08 HYDROGEN↗

DOE OSTI2015

Al{sub 2}O{sub 3} as a suitable substrate and a dielectric layer for n-layer MoS{sub 2}

Sapphire (α-Al{sub 2}O{sub 3}) is a common substrate for the growth of single- to few-layer MoS{sub 2} films, and amorphous aluminium oxide serves as a high-κ dielectric gate oxide for MoS{sub 2} based transistors. Using density-functional theory calculations with a van der Waals functional, we investigate the structural, energetic, and electronic properties of n-layer MoS{sub 2} (n = 1and 3) on the α-Al{sub 2}O{sub 3} (0001) surface. Our results show that the sapphire stabilizes single-layer and tri-layer MoS{sub 2}, while having a negligible effect on the structure, band gap, and electron effective masses of MoS{sub 2}. This combination of a strong energetic stabilization and weak perturbation of the electronic properties shows that α-Al{sub 2}O{sub 3} can serve as an ideal substrate for depositing ultra-thin MoS{sub 2} layers and can also serve as a passivation or gate-oxide layer for MoS{sub 2} based devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1990

Convective dynamics - Panel report

Aspects of highly organized forms of deep convection at midlatitudes are reviewed. Past emphasis in field work and cloud modeling has been directed toward severe weather as evidenced by research on tornadoes, hail, and strong surface winds. A number of specific issues concerning future thrusts, tactics, and techniques in convective dynamics are presented. These subjects include; convective modes and parameterization, global structure and scale interaction, convective energetics, transport studies, anvils and scale interaction, and scale selection. Also discussed are analysis workshops, four-dimensional data assimilation, matching models with observations, network Doppler analyses, mesoscale variability, and high-resolution/high-performance Doppler. It is also noted, that, classical surface measurements and soundings, flight-level research aircraft data, passive satellite data, and traditional photogrammetric studies are examples of datasets that require assimilation and integration.

Carbone, Richard↗

NASA NTRS1995

Molecular dynamics studies of simple membrane-water interfaces: Structure and functions in the beginnings of cellular life

Molecular dynamics computer simulations of the structure and functions of a simple membrane are performed in order to examine whether membranes provide an environment capable of promoting protobiological evolution. Our model membrane is composed of glycerol 1-monooleate. It is found that the bilayer surface fluctuates in time and space, occasionally creating thinning defects in the membrane. These defects are essential for passive transport of simple ions across membranes because they reduce the Born barrier to this process by approximately 40%. Negative ions are transferred across the bilayer more readily than positive ions due to favorable interactions with the electric field at the membrane-water interface. Passive transport of neutral molecules is, in general, more complex than predicted by the solubility-diffusion model. In particular, molecules which exhibit sufficient hydrophilicity and lipophilicity concentrate near membrane surfaces and experience 'interfacial resistance' to transport. The membrane-water interface forms an environment suitable for heterogeneous catalysis. Several possible mechanisms leading to an increase of reaction rates at the interface are discussed. We conclude that vesicles have many properties that make them very good candidates for earliest protocells. Some potentially fruitful directions of experimental and theoretical research on this subject are proposed.

Pohorille, Andrew↗

NASA NTRS2000

SST Variation Due to Interactive Convective-Radiative Processes

The recent linking of Cloud-Resolving Models (CRMs) to Ocean-Mixed Layer (OML) models has provided a powerful new means of quantifying the role of cloud systems in ocean-atmosphere coupling. This is due to the fact that the CRM can better resolve clouds and cloud systems and allow for explicit cloud-radiation interaction. For example, Anderson (1997) applied an atmospheric forcing associated with a CRM simulated squall line to a 3-D OML model (one way or passive interaction). His results suggested that the spatial variability resulting from the squall forcing can last at least 24 hours when forced with otherwise spatially uniform fluxes. In addition, the sea surface salinity (SSS) variability continuously decreased following the forcing, while some of the SST variability remained when a diurnal mixed layer capped off the surface structure. The forcing used in the OML model, however, focused on shorter time (8 h) and smaller spatial scales (100-120 km). In this study, the 3-D Goddard Cumulus Ensemble Model (GCE; 512 x 512 x 23 cu km, 2-km horizontal resolution) is used to simulate convective active episodes occurring in the Western Pacific warm pool and Eastern Atlantic regions. The model is integrated for seven days, and the simulated results are coupled to an OML model to better understand the impact of precipitation and changes in the planetary boundary layer upon SST variation. We will specifically examine and compare the results of linking the OML model with various spatially-averaged outputs from GCE simulations (i.e., 2 km vs. 10-50 km horizontal resolutions), in order to help understand the SST sensitivity to multi-scale influences. This will allow us to assess the importance of explicitly simulated deep and shallow clouds, as well as the subgrid-scale effects (in coarse-model runs) upon SST variation. Results using both 1-D and 2-D OML models will be evaluated to assess the effects of horizontal advection.

Tao, W.-K.↗

NASA NTRS2001

Evaluation of Design Concepts for Collapsible Cryogenic Storage Vessels

Future long-duration missions to Mars using in situ resource production to obtain oxygen from the Martian atmosphere for use as a propellant or for life support will require long term oxygen storage facilities. This report describes preliminary analysis of design concepts for lightweight, collapsible liquid oxygen storage tanks to be used on the surface of Mars. With storage at relatively low pressures, an inflatable tank concept in which the cryogen is stored within a fiber-reinforced Teflon FEP bladder is an efficient approach. The technology required for such a tank is well-developed through similar previous applications in positive expulsion bladders for zero-g liquid fuel rocket tanks and inflatable space habitat technology, though the liquid oxygen environment presents unique challenges. The weight of the proposed structure is largely dominated by the support structure needed to hold the tank off the ground and permit a vacuum insulation space to be maintained around the tank. In addition to the inflatable tank concept, telescoping tank concepts are studied. For a telescoping tank, the greatest difficulty is in making effective joints and seals. The use of shape memory alloy to produce a passive clamping ring is evaluated. Although the telescoping tank concepts are a viable option, it appears that inflatable tank concepts will be more efficient and are recommended.

Fleming, David C.↗

NASA NTRS2010

Meeting Radiation Protection Requirements and Reducing Spacecraft Mass - A Multifunctional Materials Approach

Both crew and radio-sensitive systems, especially electronics must be protected from the effects of the space radiation environment. One method of mitigating this radiation exposure is to use passive-shielding materials. In previous vehicle designs such as the International Space Station (ISS), materials such as aluminum and polyethylene have been used as parasitic shielding to protect crew and electronics from exposure, but these designs add mass and decrease the amount of usable volume inside the vehicle. Thus, it is of interest to understand whether structural materials can also be designed to provide the radiation shielding capability needed for crew and electronics, while still providing weight savings and increased useable volume when compared against previous vehicle shielding designs. In this paper, we present calculations and analysis using the HZETRN (deterministic) and FLUKA (Monte Carlo) codes to investigate the radiation mitigation properties of these structural shielding materials, which includes graded-Z and composite materials. This work is also a follow-on to an earlier paper, that compared computational results for three radiation transport codes, HZETRN, HETC, and FLUKA, using the Feb. 1956 solar particle event (SPE) spectrum. In the following analysis, we consider the October 1989 Ground Level Enhanced (GLE) SPE as the input source term based on the Band function fitting method. Using HZETRN and FLUKA, parametric absorbed doses at the center of a hemispherical structure on the lunar surface are calculated for various thicknesses of graded-Z layups and an all-aluminum structure. HZETRN and FLUKA calculations are compared and are in reasonable (18% to 27%) agreement. Both codes are in agreement with respect to the predicted shielding material performance trends. The results from both HZETRN and FLUKA are analyzed and the radiation protection properties and potential weight savings of various materials and materials lay-ups are compared.

Atwell, William↗

NASA NTRS2014

Multi-Mission System Analysis for Planetary Entry (M-SAPE) Version 1

This report describes an integrated system for Multi-mission System Analysis for Planetary Entry (M-SAPE). The system in its current form is capable of performing system analysis and design for an Earth entry vehicle suitable for sample return missions. The system includes geometry, mass sizing, impact analysis, structural analysis, flight mechanics, TPS, and a web portal for user access. The report includes details of M-SAPE modules and provides sample results. Current M-SAPE vehicle design concept is based on Mars sample return (MSR) Earth entry vehicle design, which is driven by minimizing risk associated with sample containment (no parachute and passive aerodynamic stability). By M-SAPE exploiting a common design concept, any sample return mission, particularly MSR, will benefit from significant risk and development cost reductions. The design provides a platform by which technologies and design elements can be evaluated rapidly prior to any costly investment commitment.

Samareh, Jamshid↗

NASA NTRSDate not supplied

Thermal Performance Comparison and Lessons Learned for the Thermal Infrared Sensor Instruments 1 & 2

The Thermal Infrared Sensor (TIRS-1) is one of two instruments on the Landsat-8 Mission, which launched in February of 2013 and remains operational. The TIRS-2 instrument was developed for the Landsat-9 Mission, which is scheduled to launch in September of 2021. The TIRS-2 instrument design was adjusted to account for requirements changes and to include key lessons learned from its predecessor. The overall thermal subsystem design of the TIRS Sensor Unit remained comparable from mission to mission, but there were some areas that needed modifications. The general design is comprised of five thermal zones which range in temperature from less than 43 Kelvin to 320 Kelvin. Most zones are proportional heater controlled. A two-stage cryocooler provided by Ball Aerospace is used to cool the cryogenic subsystem, and excess power dissipation is rejected via ammonia transport heat pipes to a dedicated cryocooler radiator with embedded ammonia heat pipes. The cryogenic subsystem includes a series of shells used to radiatively and conductively isolate the cold stage from the warmer surroundings. The Optical System (telescope) is passively cooled to 180-195 Kelvin using a dedicated radiator with embedded dual-bore ethane heat pipes. The warmer end of the instrument includes a Scene Select Mechanism, an on-board Black Body Calibrator with a dedicated radiator, and a Focal Plane Electronics Box, all of which are attached to the Sensor Unit primary structure. The TIRS-1 thermal subsystem design was successfully verified during an extended testing campaign and during more than 8years of on-orbit operations. The TIRS-2 thermal subsystem design was successfully verified during months of ground testing prior to delivery in August of 2019and at the Observatory level in the Spring of 2021. A detailed comparison of the thermal performance of the two instruments has been made with a focus on key lessons learned during each instrument development, and with the benefit of on-orbit data acquired for the TIRS-1 instrument.

Veronica Otero↗

DOE OSTI2018

Morphology of Passivating Organic Ligands around a Nanocrystal

Semiconductor nanocrystals are an enticing group of materials for a variety of novel optoelectronic devices, since many of their properties, such as the electronic gap and conductivity, can be controlled. Much of this control is achieved via the organic ligand shell, through control of the size of the nanocrystal and the distance to other objects. In this work, we simulate ligand-coated CdSe nanocrystals using atomistic molecular dynamics, allowing for the resolution of novel structural details about the ligand shell. We show that the ligands on the surface can lie flat to form a highly anisotropic “wet hair” layer as opposed to the “spiky ball” appearance typically considered. We discuss how this can give rise to a dot-to-dot packing distance of one ligand length since the thickness of the ligand shell is reduced to approximately one-half of the ligand length for the system sizes considered here; these distances imply that energy and charge transfer rates between dots and nearby objects will be enhanced due to the thinner-than-expected ligand shell. Our model suggests a non-linear scaling of ligand shell thickness as the ligands transition from “spiky” to “wet hair”. We confirm this scaling using transmission electron microscopy on a PbS nanoarray, confirming that this theory gives a qualitatively correct picture of the ligand shell thickness of colloidal quantum dots.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Assimilation of Soil Moisture Observations Over Land Improves Analysis and Prediction of Tropical Cyclone Idai

Soil moisture conditions can impact the circulation and structure of a tropical cyclone (TC) when part or all of the circulation is over land. Dry land surface conditions may lead to faster dissipation of a TC over land, whereas very wet conditions may lead to a prolonged maintenance of its intensity. While this relationship is relatively well understood in theory, applications of these findings in the context of numerical weather prediction (NWP) have been limited. Here we present a case study that explores the potential of improving TC predictions through an improved soil moisture initialization in an NWP framework. Specifically, we examine the impact of assimilating observations from the NASA Soil Moisture Active Passive (SMAP) mission into the NASA Goddard Earth Observing System (GEOS) global weather model on the prediction of South-West Indian Ocean TC Idai (2019). SMAP provides accurate L-band (1.4 GHz) brightness temperatures (Tb) observations that are sensitive to soil moisture globally and at high revisit times of 2-3 days. It has previously been shown that the assimilation of SMAP Tbs significantly improves modeled land surface states. Here we evaluate: (i) forecasts initialized from an analysis that is comparable to the GEOS operational analysis (without SMAP Tb assimilation) and (ii) forecasts initialized from an analysis that additionally assimilates SMAP Tb observations. We find that in the analysis with SMAP assimilation, the TC has a better-defined, more aligned vertical structure over land relative to the control run; moreover, the analyzed TC size, as measured by the wind speed radius, better matches the observed TC size. We further find significant reductions in the forecast intensity error and the forecast along-track error, measured against observations. The largest error reductions occur at lead times of 36 to 72 hours, suggesting that the land with its longer memory gains in importance as a source of predictability at this timescale. An investigation of the underlying mechanisms leading to the skill improvements from SMAP data assimilation revealed that the assimilation of SMAP leads to wetter soil moisture conditions and an increased latent heat flux in the SMAP analysis, which results in a TC with higher column-integrated total moisture content and total energy compared to the control analysis.

Jana Kolassa↗

DOE OSTI2022

Broadband‐Tunable Third‐Harmonic Generation Using Phase‐Change Chalcogenides

Despite remarkable progress in passive nonlinear nanophotonics, dynamically controlled ultracompact nonlinear optical sources with high efficiency remain elusive. Nonvolatility, large refractive index contrast between amorphous and crystalline phases, low thermal threshold for crystallization, and particularly high‐third‐order nonlinear optical susceptibility of phase‐change alloy Ge 2 Sb 2 Te 5 (GST) make it a promising candidate for active subwavelength metaphotonic structures for realization of third‐harmonic generation (THG) devices. Herein, a GST‐based asymmetric Fabry–Perot cavity is numerically designed and experimentally demonstrated to show a dynamically reconfigurable structure with a large shift of the THG resonant band. In addition, continuous resonant spectral shifting bridged by a precisely controlled semicrystalline phase of GST is realized. Tunable THG with the fundamental wavelength ranging from 1150 to 1400 nm is presented, which corresponds to a broadband THG source in the violet‐blue visible wavelength range. Herein, the potential of GST subwavelength structures as a reliable platform for realization of the broadband‐tunable frequency‐conversion sources for applications such as THG microscopy and optical communication is indicated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2017

Abrupt Size Partitioning of Multimodal Photoluminescence Relaxation in Monodisperse Silicon Nanocrystals

Intrinsic constraints on efficient photoluminescence (PL) from smaller alkene-capped silicon nanocrystals (SiNCs) put limits on potential applications, but the root cause of such effects remains elusive. Here, plasma-synthesized colloidal SiNCs separated into monodisperse fractions reveal an abrupt size-dependent partitioning of multilevel PL relaxation, which we study as a function of temperature. Guided by theory and simulation, we explore the potential role of resonant phonon interactions with “minigaps” that emerge in the electronic density of states (DOS) under strong quantum confinement. Such higher-order structures can be very sensitive to SiNC surface chemistry, which we suggest might explain the common implication of surface effects in both the emergence of multimodal PL relaxation and the loss of quantum yield with decreasing nanocrystal size. Our results have potentially profound implications for optimizing the radiative recombination kinetics and quantum yield of smaller ligand-passivated SiNCs.

Brown, Samuel L.↗

DOE OSTI2025

Sustainable forest management for carbon, wood and biodiversity must consider natural disturbance regimes

Abstract Forests provide multiple benefits that include sequestering carbon, supporting biodiversity, and providing wood products. Managing temperate forests to achieve these benefits sustainably is challenging given the legacy of past human impacts, the complexity of forest development, and increasing but unpredictable disturbances. These intricacies prompted debate about the most effective management of temperate forests to achieve climate mitigation while sustaining forest productivity, regeneration, and diversity. Most research focused on management impacts under relatively stable environmental conditions, whereas forests are facing increasingly frequent and more severe climatic and biotic disturbances. Here, we used a regionally calibrated forest growth model to simulate the effects of forest management on carbon, biodiversity, and wood production under prevalent natural disturbances in the northeastern US. We developed scenarios combining forest management and disturbance regimes based on assumptions of species-specific tree regeneration and mortality rates. We compared passive management with no cutting that prioritizes maintaining existing forest trees with two common regional harvest practices: exploitative timber harvest that prioritizes short-term wood production and regenerative timber harvest that prioritizes regenerating biodiverse native forest tree seedlings. In the absence of natural disturbance, no cutting provides 41% higher forest carbon storage and 50% higher tree structural diversity after 100 years than exploitative or regenerative practices. The presence of drought, windstorm, pest, and disease disturbances altered these outcomes. Regenerative forest management provides 25% higher forest carbon storage and 26% higher tree structural diversity after 100 years than no cutting. Our results demonstrate that wood products and their carbon storage and fossil emission avoidance are important for determining the total climate benefits of forest management under natural disturbances. Our findings highlight that natural disturbance regimes should be considered when selecting management to promote multiple forest benefits, suggesting the need for tailored as opposed to one-size-fits-all policies to sustainably manage temperate forests worldwide.

Liu, Weier (ORCID:0000000265914239)↗

DOE OSTI2011

Laminated grid solar cells (LGCells) on multicrystalline silicon. Application of atomic hydrogen treatment

For the first time, solar cells of laminated grid cell (LGCell) design are fabricated on multicrystalline nontextured silicon (mc-Si). An efficiency of 15.9% is achieved. The effect of (n{sup +}pp{sup +})-mc-Si structure treatment by atomic hydrogen generated by a hot filament and microwave plasma is studied. Hydrogenation improves the parameters describing the dependence of the open-circuit voltage on the radiation intensity and the long-wavelength ({lambda} = 1000 nm) sensitivity of the solar cell by 10-20%, which indicates that defects in mc-Si are passivated. Hydrogenation of the emitter side results in an increase in the series resistance of the solar cell, a decrease in the short-wavelength ({lambda} = 400 nm) sensitivity by 30-35%, and the appearance of an oxygen peak in the energy-dispersive spectra (EDS). These effects are eliminated by fine etching of the emitter.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Design, Optimization, and In-Depth Understanding of Front and Rear Junction Screen-Printed Double-Side Passivated Contacts Solar Cells

Investigate the efficiency potential of n-type screen-printed poly-Si based double-side tunnel oxide passivated contacts (DS-TOPCon) silicon solar cells Establish key material/device parameters and technologies to attain practically achievable DS-TOPCon cell efficiency by Quokka 2D Develop fundamental understanding of underlying mechanisms governing cell operation in front junction (FJ) and rear junction (RJ) cell designs to explain why RJ is a better choice for DS-TOPCon structure

14 SOLAR ENERGY↗

DOE OSTI2017

Galaxy And Mass Assembly (GAMA): Gas Fueling of Spiral Galaxies in the Local Universe. I. The Effect of the Group Environment on Star Formation in Spiral Galaxies

We quantify the effect of the galaxy group environment (for group masses of 10{sup 12.5}–10{sup 14.0} M {sub ⊙}) on the current star formation rate (SFR) of a pure, morphologically selected sample of disk-dominated (i.e., late-type spiral) galaxies with redshift ≤0.13. The sample embraces a full representation of quiescent and star-forming disks with stellar mass M {sub *} ≥ 10{sup 9.5} M {sub ⊙}. We focus on the effects on SFR of interactions between grouped galaxies and the putative intrahalo medium (IHM) of their host group dark matter halos, isolating these effects from those induced through galaxy–galaxy interactions, and utilizing a radiation transfer analysis to remove the inclination dependence of derived SFRs. The dependence of SFR on M {sub *} is controlled for by measuring offsets Δlog(ψ {sub *}) of grouped galaxies about a single power-law relation in specific SFR, ψ{sub ∗}∝M{sub ∗}{sup −0.45±0.01}, exhibited by non-grouped “field” galaxies in the sample. While a small minority of the group satellites are strongly quenched, the group centrals and a large majority of satellites exhibit levels of ψ {sub *} statistically indistinguishable from their field counterparts, for all M {sub *}, albeit with a higher scatter of 0.44 dex about the field reference relation (versus 0.27 dex for the field). Modeling the distributions in Δlog(ψ {sub *}), we find that (i) after infall into groups, disk-dominated galaxies continue to be characterized by a similar rapid cycling of gas into and out of their interstellar medium shown prior to infall, with inflows and outflows of ∼1.5–5 x SFR and ∼1–4 x SFR, respectively; and (ii) the independence of the continuity of these gas flow cycles on M {sub *} appears inconsistent with the required fueling being sourced from gas in the circumgalactic medium on scales of ∼100 kpc. Instead, our data favor ongoing fueling of satellites from the IHM of the host group halo on ∼Mpc scales, i.e., from gas not initially associated with the galaxies upon infall. Consequently, the color–density relation of the galaxy population as a whole would appear to be primarily due to a change in the mix of disk- and spheroid-dominated morphologies in the denser group environment compared to the field, rather than to a reduced propensity of the IHM in higher-mass structures to cool and accrete onto galaxies. We also suggest that the required substantial accretion of IHM gas by satellite disk-dominated galaxies will lead to a progressive reduction in the specific angular momentum of these systems, thereby representing an efficient secular mechanism to transform morphology from star-forming disk-dominated types to more passive spheroid-dominated types.

79 ASTRONOMY AND ASTROPHYSICS↗