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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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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Insights into the Hydrogen Evolution Reaction on 2D Transition-Metal Dichalcogenides

Understanding hydrogen evolution reaction (HER) behaviors over two-dimensional transition-metal dichalcogenides (2D-TMDs) is critical for the development of nonprecious HER electrocatalysts with better activity. Here, in this work, by combining density functional theory calculations with microkinetic modeling, we thoroughly investigated the HER mechanism on 2D-TMDs. We find an important dependence of simulated cell size on the calculated hydrogen adsorption energy and the activation barrier for MoS 2 . Distinct from previous “H migration” mechanisms proposed for the Heyrovsky reaction, the rate-determining step for MoS 2 , we propose that the Mo site only serves as the stabilized transition state rather than H adsorption. In comparison to transition-metal electrocatalysts, we find that the activation barrier of the Heyrovsky reaction on 2D-TMDs scales with the hydrogen adsorption energy exactly as for transition metals except that all activation energies are displaced upward by ca. 0.4 eV. This higher Heyrovsky activation barrier is responsible for the substantially lower activity of 2D-TMDs. We further show that this higher activation barrier stems from the more positively charged adsorbed hydrogen on the chalcogenides interacting repulsively with the incoming proton. Based on these insights, we discuss potential strategies for the design of nonprecious HER catalysts with activity comparable to Pt.

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

One-Dimensional Glassy Behavior of Ultraconfined Water Strings

Water is renowned for its anomalous behaviors, which can be linked to a distributed H-bond network in bulk water. Ultraconfinement of the water molecule can remove H-bonding, leaving only molecular water. In natural cordierite crystals, water is trapped in an orthorhombic channel with an average diameter of 5.7 Å, running through the center of the unit cell parallel to the c-axis. Calorimetric measurements reveal the existence of a one-dimensional (1D) glass linked to this water. In these channels, water molecules in truncated, sparse 1D strings interact only via dipole–dipole correlations. Here, a physical 1D glass is formed from these strings. This unusual state can be explained by a modified Ising model. This model predicts a dependence of the glass transition temperature, Tg, on the size of these domains. This is confirmed experimentally.

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

Antiphase-Boundary-Engineered Domain Switching in a (110)-Oriented BiFeO 3 Film

A ferroelectric domain wall memory device exploits the presence (or absence) of domain walls as the basis for information storage. Although structural defects strongly influence ferroelectric domain wall nucleation and growth, this correlation is far from being fully understood. For example, a single defect can play opposing roles: it can act as a nucleation site to initiate domain switching or, conversely, serve as a pinning center inhibiting domain wall motion. This is particularly the case for antiphase boundaries (APBs), whose influence on switching remains relatively unexplored despite being ubiquitous in oxide perovskite ferroelectrics. Here, we use aberration-corrected scanning transmission microscopy and in situ transmission electron microscopy under an applied bias to extensively characterize the influence of an APB on the switching behavior in a (110)-oriented BiFeO 3 thin film. We demonstrate that deterministic nucleation occurs in the proximity of a vertically oriented APB, following which domain growth occurs laterally in a symmetric fashion. Atomic-scale structural analysis reveals that the shear operation vector for the APB is 1/2[110]; this half-unit-cell shift extends over a few nanometers, implying that the APB plane is inclined toward the imaging direction. The symmetric switching observation is attributed to local inhomogeneous lattice strain and a reduction of polarization caused by the APB. These results demonstrate that an extended structural defect can be used as an active switching element rather than a stumbling block in reprogrammable domain-wall-based devices. Ultimately, this will expand the capabilities of ferroelectric thin films for future electronic devices based on ferroelectric domain walls.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Reconnection from a turbulence perspective

The spectral properties associated with laminar, anti-parallel reconnection are examined using a 2.5D kinetic particle in cell simulation. Both the reconnection rate and the energy spectrum exhibit three distinct phases: an initiation phase where the reconnection rate grows, a quasi-steady phase, and a declining phase where both the reconnection rate and the energy spectrum decrease. During the steady phase, the energy spectrum exhibits approximately a double power law behavior, with a slope near −5/3 at wave numbers smaller than the inverse ion inertial length and a slope steeper than −8/3 for larger wave numbers up to the inverse electron inertial length. This behavior is consistent with a Kolmogorov energy cascade and implies that laminar reconnection may fundamentally be an energy cascade process. Consistent with this idea is the fact that the reconnection rate exhibits a rough correlation with the energy spectrum at wave numbers near the inverse ion inertial length. The 2D spectrum is strongly anisotropic with most energy associated with the wave vector direction normal to the current sheet. Reconnection acts to isotropize the energy spectrum, reducing the Shebalin angle from an initial value of 70° to about 48° (nearly isotropic) by the end of the simulation. The distribution of energy over length scales is further analyzed by dividing the domain into spatial subregions and employing structure functions.

Adhikari, S. (ORCID:0000000321607066)↗
NASA NTRS1987

A continuum deformation theory for metal-matrix composites at high temperature

A continuum theory is presented for representing the high temperature, time dependent, hereditary deformation behavior of metallic composites that can be idealized as pseudohomogeneous continua with locally definable directional characteristics. Homogenization of textured materials (molecular, granular, fibrous) and applicability of continuum mechanics in structural applications depends on characteristic body dimensions, the severity of gradients (stress, temperature, etc.) in the structure and the relative size of the internal structure (cell size) of the material. The point of view taken here is that the composite is a material in its own right, with its own properties that can be measured and specified for the composite as a whole.

Robinson, D. N.↗
NASA NTRS1999

"EGM" (Electrostatics of Granular Matter): A Space Station Experiment to Examine Natural Particulate Systems

A granular-materials experiment is being developed for a 2002 launch for Space Station deployment. The experiment is funded by NASA HQ and managed through NASA Lewis Research Center. The experiment will examine electrostatic aggregation of coarse granular materials with the goals of (a) obtaining proof for an electrostatic dipole model of grain interactions, and (b) obtaining knowledge about the way aggregation affects the behavior of natural particulate masses: (1) in unconfined dispersions (clouds such as nebulae, aeolian dust palls, volcanic plumes), (2) in semi-confined, self-loaded masses as in fluidized flows (pyroclastic surges, avalanches) and compacted regolith, or (3) in semi-confined non-loaded masses as in dust layers adhering to solar cells or space suits on Mars. The experiment addresses both planetary/astrophysical issues as well as practical concerns for human exploration of Mars or other solar system bodies. Additional information is contained in the original.

Marshall, J.↗
NASA NTRS2006

4-Vinyl-1,3-Dioxolane-2-One as an Additive for Li-Ion Cells

Electrolyte additive 4-vinyl-1,3-dioxolane-2-one has been found to be promising for rechargeable lithium-ion electrochemical cells. This and other additives, along with advanced electrolytes comprising solutions of LiPF6 in various mixtures of carbonate solvents, have been investigated in a continuing effort to improve the performances of rechargeable lithium-ion electrochemical cells, especially at low temperatures. In contrast to work by other researchers who have investigated the use of this additive to improve the high-temperature resilience of Li-ion cells, the current work involves the incorporation of 4-vinyl-1,3-dioxolane-2-one into quaternary carbonate electrolyte mixtures, previously optimized for low-temperature applications, resulting in improved low-temperature performance. The benefit afforded by 4-vinyl-1,3- dioxolane-2-one can be better understood in the light of relevant information from a number of prior NASA Tech Briefs articles about electrolytes and additives for such cells. To recapitulate: The loss of performance with decreasing temperature is attributable largely to a decrease of ionic conductivity and the increase in viscosity of the electrolyte. What is needed to extend the lower limit of operating temperature is a stable electrolyte solution with relatively small lowtemperature viscosity, a large electric permittivity, adequate coordination behavior, and appropriate ranges of solubilities of liquid and salt constituents. Whether the anode is made of graphitic or non-graphitic carbon, a film on the surface of the anode acts as a solid/electrolyte interface (SEI), the nature of which is critical to low-temperature performance. Desirably, the surface film should exert a chemically protective (passivating) effect on both the anode and the electrolyte, yet should remain conductive to lithium ions to facilitate intercalation and de-intercalation of the ions into and out of the carbon during discharging and charging, respectively. The additives investigated previously include alkyl pyrocarbonates. Those additives help to improve low-temperature performances by giving rise to the formation of SEIs having desired properties. The formation of the SEIs is believed to be facilitated by products (e.g., CO2) of the decomposition of these additives. These decomposition products are believed to react to form Li2CO3-based films on the carbon electrodes. The present additive, 4-vinyl-1,3-dioxolane-2-one, also helps to improve lowtemperature performance by contributing to the formation of SEIs having desired properties, but probably in a different manner: It is believed that, as part of the decomposition process, the compound polymerizes on the surfaces of carbon electrodes.

Smart, Marshall↗
NASA NTRS2014

Mid-Latitude Ionospheric Disturbances Due to Geomagnetic Storms at ISS Altitudes

Spacecraft charging of the International Space Station (ISS) is dominated by interaction of the US high voltage solar arrays with the F2-region ionosphere plasma environment. ISS solar array charging is enhanced in a high electron density environment due to the increased thermal electron currents to the edges of the solar cells. High electron temperature environments suppress charging due to formation of barrier potentials on the charged solar cell cover glass that restrict the charging currents to the cell edge [Mandell et al., 2003]. Environments responsible for strong solar array charging are therefore characterized by high electron densities and low electron temperatures. In support of the ISS space environmental effects engineering community, we are working to understand a number of features of solar array charging and to determine how well future charging behavior can be predicted from in-situ plasma density and temperature measurements. One aspect of this work is a need to characterize the magnitude of electron density and temperature variations that occur at ISS orbital altitudes (approximately 400 km) over time scales of days, the latitudes over which significant variations occur, and the time periods over which the disturbances persist once they start. This presentation provides examples of mid-latitude electron density and temperature disturbances at altitudes relevant to ISS using data sets and tools developed for our ISS plasma environment study. "Mid-latitude" is defined as the extra-tropical region between approx. 30 degrees to approx. 60 degrees magnetic latitude sampled by ISS over its 51.6 degree inclination orbit. We focus on geomagnetic storm periods because storms are well known drivers for disturbances in the ionospheric plasma environment.

Minow, Joseph I.↗
NASA NTRSDate not supplied

Challenges in Scaling Analysis from Coupons to Elements in 3D Woven Composites for a Launch Vehicle End-Ring Structure

The limitations of structural design with 3D woven composites based on homogenized material models characterized using coupon test data, representative unit cell analysis, or a combination of the two are discussed in the context of a space launch system (SLS)-scale end ring. Selected building block test configurations at the coupon, element, and subcomponent scales are described in detail. Highly instrumented tests and X-ray computed tomography inspections are used to characterize the structural behavior and associated damage progression with increasing load. It is shown that a single homogenized material constitutive relationship, applied at coupon and element scale, is not sufficient to model the structural response observed in both tests. In fact, substantially different stress-strain laws are required to predict the response of the coupon and element scale specimens, despite similar loading conditions. A model with discrete representation of the binder tows and cohesive interfaces to model matrix cracking shows much better agreement with the test data at the two length scales. Thus, evidence is provided showing that predictive structural analysis of 3D woven composites requires discrete representation of the tows, matrix cracking morphology, and their interactions in the structural configuration. With accurate knowledge of the element scale behavior, engineering approximations readily enable analysis scale-up to the subcomponent level.

Andrew C Bergan↗
DOE OSTI2026

The Development of Kinetic and Radiation Hydrodynamics Modeling of Thermonuclear Burn Propagation in Isochoric p - 11 B Through the Support of the INFUSE Program

The report summarizes DOE INFUSE-supported work between HB11 Energy and the University of Rochester’s TriForce Institute to improve computational modeling of advanced fusion fuels, especially proton–boron-11 (p- 11 B). The project extended the TriForce particle-in-cell/Monte Carlo collision code to include physics needed for dense, high-temperature p- 11 B burn studies, including p- 11 B fusion reactions, three-alpha-particle reaction products, relativistic Coulomb collisions, large-angle nuclear scattering, bremsstrahlung radiation, inverse bremsstrahlung absorption, and photon transport. The upgraded models were verified against focused physics tests and against known deuterium–tritium burn behavior. The study then used one-dimensional spherical simulations to estimate the conditions required for thermonuclear burn propagation in isochoric p- 11 B fuel. The calculations found that burn propagation is possible in the model, but only under very extreme hot-spot conditions, such as about 7000 g/cm 3 at 500 keV or 9000 g/cm 3 at 300 keV for a 20-micron hot spot. These conditions are much more demanding than current demonstrated inertial confinement fusion hot spots. The report concludes that the INFUSE collaboration successfully advanced kinetic and radiation modeling capabilities for p- 11 B fusion and provided useful estimates of ignition requirements. However, the simulated fuel gains remain below what would be needed for practical inertial fusion energy, and further work is needed to reconcile differences among kinetic, radiation-hydrodynamic, and analytic models and to identify more achievable target designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1995

Rings of the North Brazil Current: Their structure and behavior inferred from observations and a numerical simulation

Large anticyclonic rings are shed from the retroflecting North Brazil Current (NBC) near 8 deg N in the tropical western Atlantic. New subsurface velocity and temperature measurements within three such rings are presented here and are found to be consistent with previous in situ and remotely sensed NBC ring measurements. A high-resolution numerical model of the Atlantic Ocean forced by monthly wind stress and an imposed meridional overturning cell is found to shed NBC rings that approximate those observed. The model rings are more surface-intensified than those observed and somewhat smaller in diameter. Both observed and modeled NBC rings move northwestward along the coast of South America with a speed of 8-16 cm/s, considerably slower than predicted by analytical theories describing westward ring propagation. At least 2-3 rings per year separate from the NBC retroflection. Annually, 1-3 rings translate intact from their formation region near 50 deg W to the islands of the southeastern Caribbean, where they disintegrate after a lifetime of about 100 days. This study is the first to make use of subsurface temperature and velocity data to compute the volume of the anomalous ring core. NBC rings may be responsible for 3-4 Sv of direct mass transport across the equatorial-tropical gyre boundary or 20-25% of the total upper ocean cross-gyre transport required by the Atlantic meridional overturning cell. Translating NBC rings may contribute 20% of the total meridional heat transport by the ocean at this latitude.

Fratantoni, David M.↗
DOE OSTI2023

Highly Reversible Lithiation of Additive Free T‐Nb 2 O 5 for a Quarter of a Million Cycles

Abstract Fast energy storage via intercalation requires quick ionic diffusion and often results in pseudocapacitive behavior. The cycling stability of such energy storage materials remains understudied despite the relevance to lifetime cost. Orthorhombic niobium oxide (T‐Nb 2 O 5 ) is a rapid ion intercalation material with a theoretical capacity of 201.7 mAh g −1 (Li 2 Nb 2 O 5 ) and good cycling stability due to the minimal unit cell strain during (de)intercalation. Prior reports of T‐Nb 2 O 5 cycling between 1.3–3.1 V versus Li/Li + noted a 50% loss in capacity after 10 000 cycles. Here, cyclic voltammetry is used to identify the role of the voltage window, state of charge, and potentiostatic holds on the cycling stability of mesoporous T‐Nb 2 O 5 thin films. Films cycled between 1.2–3.0 V versus Li/Li + without voltage holds (Li 1.1 Nb 2 O 5 ) exhibited extreme cycling stability with 90.8% capacity retention after 0.25 million cycles without detectable morphological/crystallographic changes. In contrast, the inclusion of 60 s voltage holds (Li 2.18 Nb 2 O 5 ) led to rapid capacity loss with 61.6% retention after 10 000 cycles with corresponding X‐ray diffraction evidence of amorphization. Cycling with other limited voltage windows identifies that most crystallographic degradation occurs at higher extents of lithiation. These results reveal remarkable stability over limited conditions and suggest that T‐Nb 2 O 5 amorphization is associated with high extents of lithiation.

25 ENERGY STORAGE↗
DOE OSTI2023

Additive manufacturing of a metastable high entropy alloy: Metastability engineered microstructural control via process variable driven elemental segregation

Compositional paradigm shift in high entropy alloys (HEAs) provided new opportunities for microstructural engineering, whereas process control during laser powder bed fusion (LPBF) additive manufacturing (AM) enable fine microstructure tailoring. Metastability engineering in transformation induced plasticity (TRIP) HEAs by addition of minor alloying elements is an attractive strategy for fine microstructural tuning. This study explored in detail the microstructural evolution during LPBF AM of a metastable Fe 40 Mn 20 Co 20 Cr 15 Si 5 (at.%) dual phase HEA (CS-HEA). LPBF processing window for CS-HEA was established based on quantitative analysis and experiments. Based on melt pool overlap lack of fusion pores were observed at lower energy densities (J) of $\textit{J}$ ≤ 31.25 J/mm 3 and key-hole formation by melt pool destabilization in case of $\textit{J}$ ≥ 75 J/mm 3 . The microstructure of CS-HEA consists of metastable FCC-γ and HCP-ε phases; LPBF process parameters governed the final phase fraction in the alloy which has been correlated to metastability alteration of the high temperature γ phase. Final microstructural engineering was devised by LPBF process control which enabled cooling rate manipulation to guide Mn and Si segregation at the cell boundaries, thereby controlling the matrix metastability and final phase fraction. Additionally, high resolution transmission electron microscopy (TEM) revealed disparity in stacking fault morphology in CS-HEA with LPBF process variable alterations associated with local variations in chemical composition and stacking fault energy. Further, the phase evolution with process parameters also affected the nanomechanical behavior of the alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structure-guided functional suppression of AML-associated DNMT3A hotspot mutations

DNA methyltransferases DNMT3A- and DNMT3B-mediated DNA methylation critically regulate epigenomic and transcriptomic patterning during development. The hotspot DNMT3A mutations at the site of Arg822 (R882) promote polymerization, leading to aberrant DNA methylation that may contribute to the pathogenesis of acute myeloid leukemia (AML). However, the molecular basis underlying the mutation-induced functional misregulation of DNMT3A remains unclear. Here, we report the crystal structures of the DNMT3A methyltransferase domain, revealing a molecular basis for its oligomerization behavior distinct to DNMT3B, and the enhanced intermolecular contacts caused by the R882H or R882C mutation. Our biochemical, cellular, and genomic DNA methylation analyses demonstrate that introducing the DNMT3B-converting mutations inhibits the R882H-/R882C-triggered DNMT3A polymerization and enhances substrate access, thereby eliminating the dominant-negative effect of the DNMT3A R882 mutations in cells. Together, this study provides mechanistic insights into DNMT3A R882 mutations-triggered aberrant oligomerization and DNA hypomethylation in AML, with important implications in cancer therapy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Multiomics Data Collection, Visualization, and Utilization for Guiding Metabolic Engineering

Biology has changed radically in the past two decades, growing from a purely descriptive science into also a design science. The availability of tools that enable the precise modification of cells, as well as the ability to collect large amounts of multimodal data, open the possibility of sophisticated bioengineering to produce fuels, specialty and commodity chemicals, materials, and other renewable bioproducts. However, despite new tools and exponentially increasing data volumes, synthetic biology cannot yet fulfill its true potential due to our inability to predict the behavior of biological systems. Here, we showcase a set of computational tools that, combined, provide the ability to store, visualize, and leverage multiomics data to predict the outcome of bioengineering efforts. We show how to upload, visualize, and output multiomics data, as well as strain information, into online repositories for several isoprenol-producing strain designs. We then use these data to train machine learning algorithms that recommend new strain designs that are correctly predicted to improve isoprenol production by 23%. This demonstration is done by using synthetic data, as provided by a novel library, that can produce credible multiomics data for testing algorithms and computational tools. In short, this paper provides a step-by-step tutorial to leverage these computational tools to improve production in bioengineered strains.

09 BIOMASS FUELS↗
NASA NTRS1977

Accelerated/abbreviated test methods of the low-cost silicon solar array project. Study 4, task 3: Encapsulation

Methods of accelerated and abbreviated testing were developed and applied to solar cell encapsulants. These encapsulants must provide protection for as long as 20 years outdoors at different locations within the United States. Consequently, encapsulants were exposed for increasing periods of time to the inherent climatic variables of temperature, humidity, and solar flux. Property changes in the encapsulants were observed. The goal was to predict long term behavior of encapsulants based upon experimental data obtained over relatively short test periods.

Kolyer, J. M.↗
NASA NTRS1989

Thermospheric dynamics during September 18-19, 1984. I - Model simulations

The September 18-19, 1984 Equinox Transient Study (ETS) interval was simulated using the National Center for Atmospheric Research thermospheric GCM with inputs guided by observations. High-latitude forcings for the model were defined with precision for this period. The importance of upward-propagating semidiurnal tides is emphasized, the first-realistic time-dependent simulation to incorporate such tides. A description of the simulated quiet time thermospheric structure for September 18 is contrasted with the storm time behavior of September 19. Several features of the storm response are described, including the generation of large-scale equatorward propagating disturbances. Longer-lived perturbations of the neutral temperature and composition are also discussed. A new feature discovered in the model predictions for altitudes around 200 km comprises a quasi-fixed, four-cell pattern of high-and low-density regions in the polar cap.

Crowley, G.↗
NASA NTRS1995

InGaAs/InP solar cells for space application

The effects of irradiation of In(0.53)Ga(0.47)As/InP (InGaAs/InP) solar cells illuminated through a transparent InP substrate with 1 MeV electrons were measured. These solar cells were developed for bottom cells in tandem solar photovoltaic cell structures. Some InGaAs/InP heterostructures with four layers were grown by liquid phase epitaxy. The structure of the solar cells allowed lightly doped materials in n and p photoactive layers to be used. The base dopant levels ranged from 1.10(exp 17) to 5.10(exp 17) cm(exp -3). The open circuit voltage and the short circuit current were moderately degraded after irradiation with 10(exp 16) cm(exp-2) 1 MeV electrons. This behavior is explained in terms of the device structure and the n and p layer thicknesses.

Karlina, L. B.↗