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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Comparative Analysis of Capacitive Sensors with Different Geometrical layouts for Cable Insulation Degradation Detection

This paper presents a comparative analysis between an Interdigital Capacitor (IDC) sensor and a Serpentine Capacitive (SRC) sensor. The effects of electrode layouts on sensor performance are studied by means of finite element simulation where the geometrical dimensions (except electrode length) and material characteristics of both sensors are identical. Conformal IDC and SRC sensors with equal sensor area are modeled on a cable surface. The simulation results show a tradeoff between IDC and SRC sensors in terms of sensitivity and penetration depth. The SRC sensor shows 13.3% increase in sensitivity and 16.8% increase in capacitance compared to the IDC sensor, though the electric field penetration depth of the SRC sensor is 18.8% lower than the IDC sensor. In addition, the effects of change in electrode width, inter-electrode gap, and number of electrodes on SRC and IDC sensor comparative performance are evaluated.

Interdigital Capacitance, Serpentive Capacitive Se↗
NASA NTRS1985

An Elastic Analysis of a Plated Bone to Determine Fracture Gap Motion

An elastic analysis to determine fracture gap motions occurring in the osteotomized and plated canine femur was performed using the finite element program NASTRAN. The femur was idealized as a hollow right cylinder, and transverse anisotropy was assumed for the elastic properties of the bone. A 3-D 360 degree model consisting of 224 isoparametric quadrilateral hexahedral and 11 beam elements was created. A range of plate stiffnesses was tested by varying the modulus of elasticity of the plate from 207 GPa to 1 GPA. Moments were applied in the plane of the plate, about the axis of the plate, and in the plane of the screws. Results showed that, for plates of typical geometry and elastic modulus under 10 GPa, the contribution to fracture gap motion occurring due to deformation in the bone was negligible compared to that contribution from deformation in the plate.

Cooke, F. W.↗
DOE OSTI2020

Low‐PGM and PGM‐Free Catalysts for Proton Exchange Membrane Fuel Cells: Stability Challenges and Material Solutions

Abstract Fuel cells as an attractive clean energy technology have recently regained popularity in academia, government, and industry. In a mainstream proton exchange membrane (PEM) fuel cell, platinum‐group‐metal (PGM)‐based catalysts account for ≈50% of the projected total cost for large‐scale production. To lower the cost, two materials‐based strategies have been pursued: 1) to decrease PGM catalyst usage (so‐called low‐PGM catalysts), and 2) to develop alternative PGM‐free catalysts. Grand stability challenges exist when PGM catalyst loading is decreased in a membrane electrode assembly (MEA)—the power generation unit of a PEM fuel cell—or when PGM‐free catalysts are integrated into an MEA. More importantly, there is a significant knowledge gap between materials innovation and device integration. For example, high‐performance electrocatalysts usually demonstrate undesired quick degradation in MEAs. This issue significantly limits the development of PEM fuel cells. Herein, recent progress in understanding the degradation of low‐PGM and PGM‐free catalysts in fuel cell MEAs and materials‐based solutions to address these issues are reviewed. The key factors that degrade the MEA performance are highlighted. Innovative, emerging material concepts and development of low‐PGM and PGM‐free catalysts are discussed.

Du, Lei↗
DOE OSTI2023

Evaluating the carbon footprint of the integrated DBD‐plasma bi‐reforming unit via laboratory scale experiments and scaled‐up process modeling

Catalytic dielectric barrier discharge (DBD) plasma reactor experiments were performed in a tubular glass reactor with a 2 mm gap at 550°C to facilitate the reaction kinetics of steam added dry reforming or bireforming. The best specific energy input obtained was 11.2 eV/molecule feed at CO 2 :CH 4 :H 2 O of 4.5:1:4.5 ratio and gas hour space velocity (GHSV) = 432 h −1 . This value was used to design a conceptual process and assess the environmental impact of methane steam reforming-based H 2 production 18.4 kmol/h CO 2 emission processing into H 2 :CO = 2 syngas, with an emphasis on the carbon footprint.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

A distributed decision framework for building clusters with different heterogeneity settings

In the past few decades, extensive research has been conducted to develop operation and control strategy for smart buildings with the purpose of reducing energy consumption. Besides studying on single building, it is envisioned that the next generation buildings can freely connect with one another to share energy and exchange information in the context of smart grid. It was demonstrated that a network of connected buildings (aka building clusters) can significantly reduce primary energy consumption, improve environmental sustainability and building s resilience capability. However, an analytic tool to determine which type of buildings should form a cluster and what is the impact of building clusters heterogeneity based on energy profile to the energy performance of building clusters is missing. To bridge these research gaps, we propose a self-organizing map clustering algorithm to divide multiple buildings to different clusters based on their energy profiles, and a homogeneity index to evaluate the heterogeneity of different building clusters configurations. In addition, a bi-level distributed decision model is developed to study the energy sharing in the building clusters. To demonstrate the effectiveness of the proposed clustering algorithm and decision model, we employ a dataset including monthly energy consumption data for 30 buildings where the data is collected every 15 min. It is demonstrated that the proposed decision model can achieve at least 13% cost savings for building clusters. Furthermore, the results show that the heterogeneity of energy profile is an important factor to select battery and renewable energy source for building clusters, and the shared battery and renewable energy are preferred for more heterogeneous building clusters.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Pore-scale simulation of multiphase flow and reactive transport processes involved in geologic carbon sequestration

Multiphase flow and reactive transport are two essential physicochemical processes that govern the effectiveness of geological carbon sequestration (GCS). The interaction and feedback among different phases and components during intricate physicochemical processes hold great significance in understanding CO 2 sequestration. Pore-scale simulations can account for multiphase flow and reactive transport processes in porous media and obtain spatial distributions of parameters (density, velocity, concentration, etc.) in the pore space as well as their temporal evolutions. This proves especially valuable considering that experiments can be hindered by constraints in spatial and temporal resolution. The comprehensive insights garnered from pore-scale research can be leveraged for continuum modeling using the representative elementary volume (REV) concept. In this contribution, four sequential mechanisms of CO 2 -brine-rock interaction in three zones delineated by CO 2 saturation are elaborated to elucidate complicated physicochemical processes involved in GCS, which are followed by general descriptions of mathematical equations and pore-scale numerical methods. In addition, as interested and commonly encountered processes, leakage risks during GCS and CO 2 -enhanced oil recovery (CO 2 -EOR) processes are presented. The existing challenges and future directions are discussed for both the performance of the pore-scale models and the current gaps in the field of GCS. Importantly, we expect that this review will prove beneficial for researchers interested in pore-scale simulations, GCS, and related disciplines.

58 GEOSCIENCES↗
DOE OSTI2025

Assessing hydrogen supply chains: An integrated review of leakage and energy efficiency studies

This paper examines hydrogen leakage and efficiency across the supply chain for liquid, gaseous, and mixed hydrogen systems. These factors are crucial for assessing hydrogen's role in mitigating emissions and facilitating a clean energy transition. Drawing on a comprehensive review of existing literature and model-based analysis, the study compiles leakage rates and efficiency metrics at each stage of the supply chain: production, storage, transmission, distribution, and end-use. These data inform system scenarios that estimate the impact of leakage on overall performance and climate benefits. The analysis also identifies persistent data gaps, particularly for liquid and mixed system configurations, and outlines priorities for future research. A comparison of hydrogen system types shows that gaseous pathways generally achieve the highest efficiencies (28 %–39 %) and the lowest leakage rates (∼4.5 %) across the supply chain. Liquid hydrogen systems, while favorable for long-distance and high-volume transport due to their higher energy density, exhibit lower efficiency (∼28 %) and a greater leakage potential (∼12 %). Mixed systems, which combine gaseous and liquid elements (e.g., pipeline transmission followed by liquefaction and truck distribution), show compounded energy losses and moderate-to-high leakage rates (6.8 %–9.4 %), highlighting trade-offs associated with added system complexity. The study highlights opportunities for technological advancements, including optimizing liquefaction, enhancing insulation for storage and transportation, and refining refueling equipment. These improvements are crucial for maximizing the climate benefits of hydrogen. The results offer actionable insights for researchers, industry, and policymakers working to develop low-leakage, high-efficiency hydrogen infrastructure.

08 HYDROGEN↗
DOE OSTI2020

Impact of acid site speciation and spatial gradients on zeolite catalysis

This mini-review provides an overview of the current state of acid site control in zeolite catalysts, including methods of synthesis, advanced characterization, and measured effects of acid properties (speciation, concentration, proximity, siting, and spatial distribution) on a variety of commerciallyrelevant reactions. The diversity of aluminum species is described with respect to their location at specific sites in zeolite crystals as well as mesoscopic gradients in elemental composition that give rise to zoned or core-shell architectures. Challenges in the identification of acid siting are highlighted within the context of trial-and-error synthesis methods for a range of aluminosilicate frameworks, which hinder a priori design of catalysts, and limitations in techniques to suitably characterize active sites. Emphasis is also placed on knowledge gaps in zeolite catalysis wherein broad development of structure-performance relationships relies on future advancement of synthesis and analytical methods in parallel with atomistic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Tuning color through sulfur and fluorine substitutions in the defect tin(II, IV) niobate pyrochlores

In this study, sulfur and fluorine substituted Sn 2 Nb 2 O 7 pyrochlore compounds were synthesized to produce brilliant orange/red colors as an environmentally friendly alternative to other toxic inorganic pigments. Neutron structure refinements indicate that the studied compositions crystallize in the pyrochlore structure with a large number of cation and/or anion vacancies and significant local structural disorder. The cubic unit cell decreases with increasing sulfur and fluorine content. The Sn 2+ cation is off-center by 0.39–0.48 Å from the ideal site, and the oxygen O' is strongly displaced to the 32e position by an extraordinarily large distance that has never been reported for a pyrochlore type phase. The unprecedented displacive disorder and unusual lattice evolution upon sulfur substitution are presumably driven by the strong lone pair stereoactivity associated with Sn 2+ . Chemical analysis confirmed the existence of sulfur and fluorine, and 119 Sn Mössbauer spectroscopy quantified the presence of both Sn 2+ and Sn 4+ in all compositions. The general formula representative of sulfur-containing pigments is nonstoichiometric Sn$2+\atop{2-z}$ (Nb 2-y Sn$4+\atop{y}$)O 7-z-y/2-x S x with the color varying according to x. The fluorine compound is refined to be Sn$2+\atop{2}$(Nb 0·958 Ti 0.984 Sn$4+\atop{0.058}$)O 6·376 F 0.206 with exclusively anion vacancies. Optical characterization was performed through diffuse reflectance and color meter measurements. The band gap is determined to be in the range of 2.35 to 2.05 eV as sample color changes from yellow to orange/red. Finally, all powder samples show 60–95% reflectance in the near-infrared (NIR) region, adding new functionality to the application of these compounds as “cool” pigments.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI

Bismuth-based solar absorbers have recently garnered attention due to their promise as cheap, nontoxic, and efficient photovoltaics. To date, however, most show poor efficiencies far below those seen in commercial technologies. In this work, we investigate two such promising materials, BiSI and BiSeI, using relativistic first-principles methods with the aim of identifying their suitability for photovoltaic applications. Both compounds show excellent optoelectronic properties with ideal band gaps and strong optical absorption, leading to high predicted device performance. Using defect analysis, we reveal the electronic and structural effects that can lead to the presence of deep trap states, which may help explain the prior poor performance of these materials. Crucially, detailed mapping of the range of experimentally accessible synthesis conditions allows us to provide strategies to avoid the formation of killer defects in the future.

14 SOLAR ENERGY↗
DOE OSTI2018

Coupling First Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Applications to Carbon-based Nanostructures

Here, we report first-principles calculations of electronic gaps, lifetimes, and photoelectron spectra of a series of molecules, performed by efficiently combining the computation of electron-electron and electron-phonon self-energies. The dielectric matrix is represented in terms of dielectric eigenpotentials, utilized for both the calculation of G 0 W 0 quasi-particle energies and the diagonalization of the dynamical matrix; virtual electronic states are never explicitly computed and all self-energies are evaluated over the full frequency spectrum. Our formulation enables electronic structure calculations at the many-body perturbation theory level, inclusive of electron-phonon coupling, for systems with hundreds of electrons.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing

All-inorganic halide double perovskites have emerged as a promising class of materials that are potentially more stable and less toxic than lead-containing hybrid organic-inorganic perovskite optoelectronic materials. In this work, 311 cesium chloride double perovskites (Cs 2 BB'Cl 6 ) were selected from a set of 903 compounds as likely being stable on the basis of a statistically learned tolerance factor (t) for perovskite stability. First-principles calculations on these 311 double perovskites were then performed to assess their stability and identify candidates with band gaps appropriate for optoelectronic applications. We predict that 261 of the 311 Cs 2 BB'Cl 6 compounds are likely synthesizable on the basis of a thermodynamic analysis of their decomposition to competing compounds (decomposition enthalpy <0.05 eV/atom). Of these 261 likely synthesizable compounds, 47 contain no toxic elements and have direct or nearly direct (within 100 meV) band gaps between 1 and 3 eV, as computed with hybrid density functional theory (HSE06). Within this set, we identify the triple-alkali perovskites Cs 2 [Alk] + [TM] 3+ Cl 6 , where Alk is a group 1 alkali cation and TM is a transition-metal cation, as a class of Cs 2 BB'Cl 6 double perovskites with remarkable optical properties, including large and tunable exciton binding energies as computed by the GW-Bethe-Salpeter equation (GW-BSE) method. We attribute the unusual electronic structure of these compounds to the mixing of the Alk-Cl and TM-Cl sublattices, leading to materials with small band gaps, large exciton binding energies, and absorption spectra that are strongly influenced by the identity of the transition metal. The role of the double-perovskite structure in enabling these unique properties is probed through an analysis of the electronic structures and chemical bonding of these compounds in comparison with other transition-metal and alkali transition-metal halides.

14 SOLAR ENERGY↗
DOE OSTI2017

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Stability, electronic structures and thermoelectric properties of binary Zn–Sb materials

We report first principles studies of the binary Zn–Sb phases in relation to thermoelectric properties and chemical stability. We identify the unknown structure of the Zn 3 Sb 2 phase using particle swarm optimization, finding a tetragonal structure different from the hexagonal Mg 3 Sb 2 and the hexagonal or cubic Ca 3 Sb 2 phases. All the phases are found to be semiconducting with bandgaps in the range of 0.06–0.77 eV. This semiconducting behavior is understood in Zintl terms as a balance between the Zn:Sb and Sb 3- :½(Sb 2 ) 4- ratios in the stable crystal structures. With the exception of Zn 3 Sb 2 , which has a small gap, all the compounds have electronic properties favorable for thermoelectric performance.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Beam extraction and high stability operation of high current electron cyclotron resonance proton ion source

A high current electron cyclotron resonance proton ion source is designed and developed for the low energy high intensity proton accelerator at Bhabha Atomic Research Centre. The plasma discharge in the ion source is stabilized by minimizing the reflected microwave power using four stub auto tuner and magnetic field. The optimization of extraction geometry is performed using PBGUNS code by varying the aperture, shape, accelerating gap, and the potential on the electrodes. While operating the source, it was found that the two layered microwave window (6 mm quartz plate and 2 mm boron nitride plate) was damaged (a fine hole was drilled) by the back-streaming electrons after continuous operation of the source for 3 h at beam current of 20–40 mA. The microwave window was then shifted from the line of sight of the back-streaming electrons and located after the water-cooled H-plane bend. In this configuration the stable operation of the high current ion source for several hours is achieved. The ion beam is extracted from the source by biasing plasma electrode, puller electrode, and ground electrode to +10 to +50 kV, −2 to −4 kV, and 0 kV, respectively. The total ion beam current of 30–40 mA is recorded on Faraday cup at 40 keV of beam energy at 600–1000 W of microwave power, 800–1000 G axial magnetic field and (1.2–3.9) × 10{sup −3} mbar of neutral hydrogen gas pressure in the plasma chamber. The dependence of beam current on extraction voltage, microwave power, and gas pressure is investigated in the range of operation of the ion source.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Design of a magnetic circuit for a cryogenic undulator in Taiwan photon source

The plan for beamlines in Phase II at Taiwan Photon Source is to construct two new BioSAXS and nano-ARPES beamlines. A highly brilliant light source can be produced with a cryogenic undulator, and many synchrotron facilities have been developed and operated with these in their storage rings. The development of a cryogenic undulator became a target for a light source in TPS phase II. A cryogenic undulator with period of length 15 mm will be made in a hybrid magnetic structure, and use PrFeB permanent-magnet materials. A maximum magnetic field 1.31 T is estimated at gap 4 mm and temperature about 100 K. The spectral performance of a TPS cryogenic undulator is presented in this paper.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Deep learning the properties of inorganic perovskites

We report the ability to accurately and quickly predict the stability of materials and their structural and electronic properties remains a grand challenge in materials science. Density functional theory is widely used as a means of predicting these material properties, but is known to be computationally expensive and scales as the cube of the number of electrons in the material’s unit cell. In this article, for a previously published dataset of inorganic perovskites, we show that a single neural network model using only the elemental properties of the compounds’ constituents can predict lattice constants to within 0.1 Å, heat of formation to within 0.2 eV, and band gaps to within 0.7 eV RMSE. We also compare the performance of the trained network to two widely used regression techniques, namely random forest and Kernel ridge regression, and find that the neural network’s predictions are more accurate for each of the properties. The simultaneous accurate prediction of multiple key properties of technologically relevant materials is promising for rational design and optimization in known and novel chemical spaces.

36 MATERIALS SCIENCE↗