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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Hydrogen Localization and Cluster Formation in α-Zr from First-Principles Investigations

We report alpha-zirconium (α-Zr) is a hydrogen atom host material used in nuclear energy and semiconducting applications due to Zr's excellent properties such as corrosion resistance, low thermal neutrons cross-section, and thermodynamically favorable interstitial sequestering of H atoms. Herein we use density functional theory simulations to systematically analyze the initial stages of H insertion in the Zr matrix, and determine optimal hydrogen localization, distribution, and clustering tendencies from a thermodynamics and kinetics perspective. Our results suggest that H occupation of tetrahedral sites is strongly favored, consistent with previous experimental and theoretical studies. Further, a cooperative effect in H localization is shown where H atoms favor clustering. The H pair is found to be the most stable by occupying tetrahedral sites with pairs at second nearest-neighbor positions (TTn2). Among the four H atom clusters, the most favorable configuration has two TTn2 pairs forming "box " or "zig-zag" shaped-cluster with the pairs separated by 3.03 or 3.25 Å, respectively. Nudged elastic band simulations suggest that the formation of TTn2 is facile and is limited by the small diffusion barrier of the monomer of less than 0.1 eV. Further, the formation routes for the 4H atom clusters are also presented. The current study can serve as a foundation to systematically model H atom clustering in metals and alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Recycling benzene and ethylbenzene from in-situ catalytic fast pyrolysis of plastic wastes

Recovering waste plastics by catalytic fast pyrolysis to selectively generate aromatic hydrocarbons is a promising approach to dispose of solid wastes. In the present work, catalytic conversion of polystyrene over ultra-stable Y zeolites (USY) was conducted to directionally produce benzene and ethylbenzene. Experimental results indicated that catalyst type considerably affected the distribution of aromatic hydrocarbons, and USY with high surface area (734 m 2 /g), large pore size (5.6 nm), and an abundant amount of strong acid sites (1.21 mmol/g) exhibited the most effective shape selectivity for ethylbenzene and benzene generation as the yield enhanced rate reached 401.8% and 61.1%, respectively. We note plastic type also played a vital role in the formation of desirable aromatic hydrocarbons, and polystyrene was more beneficial to the production of ethylbenzene as a 54-fold increase was obtained compared to polycarbonate in the catalytic degradation process. Concerning reaction conditions to maximize the formation of benzene and ethylbenzene in the catalytic decomposition of polystyrene, the catalyst/feedstock mass ratio, Si/Al mole ratio in USY, and catalytic conversion temperature could be optimized at 1.5, 5.3, and 650 °C, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Stochastic level-set method for shape optimisation

We present a new method for stochastic shape optimisation of engineering structures. The method generalises an existing deterministic scheme, in which the structure is represented and evolved by a level-set method coupled with mathematical programming. The stochastic element of the algorithm is built on the methods of statistical mechanics and is designed so that the system explores a Boltzmann–Gibbs distribution of structures. In non-convex optimisation problems, the deterministic algorithm can get trapped in local optima: the stochastic generalisation enables sampling of multiple local optima, which aids the search for the globally-optimal structure. The method is demonstrated for several simple geometrical problems, and a proof-of-principle calculation is shown for a simple engineering structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Subdomain cryo-EM structure of nodaviral replication protein A crown complex provides mechanistic insights into RNA genome replication

For positive-strand RNA [(+)RNA] viruses, the major target for antiviral therapies is genomic RNA replication, which occurs at poorly understood membrane-bound viral RNA replication complexes. Recent cryoelectron microscopy (cryo-EM) of nodavirus RNA replication complexes revealed that the viral double-stranded RNA replication template is coiled inside a 30- to 90-nm invagination of the outer mitochondrial membrane, whose necked aperture to the cytoplasm is gated by a 12-fold symmetric, 35-nm diameter “crown” complex that contains multifunctional viral RNA replication protein A. Here we report optimizing cryo-EM tomography and image processing to improve crown resolution from 33 to 8.5 Å. This resolves the crown into 12 distinct vertical segments, each with 3 major subdomains: A membrane-connected basal lobe and an apical lobe that together comprise the ~19-nm-diameter central turret, and a leg emerging from the basal lobe that connects to the membrane at ~35-nm diameter. Despite widely varying replication vesicle diameters, the resulting two rings of membrane interaction sites constrain the vesicle neck to a highly uniform shape. Labeling protein A with a His-tag that binds 5-nm Ni-nanogold allowed cryo-EM tomography mapping of the C terminus of protein A to the apical lobe, which correlates well with the predicted structure of the C-proximal polymerase domain of protein A. These and other results indicate that the crown contains 12 copies of protein A arranged basally to apically in an N-to-C orientation. Moreover, the apical polymerase localization has significant mechanistic implications for template RNA recruitment and (-) and (+)RNA synthesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Gold Nanoparticles AuNP Decorated on Fused Graphene-like Materials for Application in a Hydrogen Generation

The search for a sustainable, alternative fuel source to replace fossil fuels has led to an increased interest in hydrogen fuel. This combustible gas is not only clean-burning but can readily be produced via the hydrolysis of sodium borohydride. The main drawback of this reaction is that the reaction occurs relatively slowly and requires a catalyst to improve efficiency. This study explored a novel composite material made by combining gold nanoparticles and fused graphene-like materials (AuFGLM) as a catalyst for generating hydrogen via sodium borohydride. The novel fused graphene-like material (FGLM) was made with a sustainable dextrose solution and by using a pressure-processing method. Imaging techniques showed that FGLM appears to be an effective support template for nanoparticles. Transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and Raman spectroscopy were used to characterize and determine the size, shape, and structure of nanoparticles and composites. The TEM study characterized the fused carbon backbone as it began to take on a rounder shape. The TEM images also revealed that the average diameter of the gold nanoparticle was roughly 23 nm. The FTIR study confirmed O-H, C-C, and C=O as functional groups in the materials. The EDS analysis showed that the composite contained approximately 6.3% gold by weight. The crystal structures of FGLM and AuFGLM were identified via P-XRD analysis. Various reaction conditions were used to test the catalytic ability of AuFGLM, including various solution pHs, temperatures, and doses of NaBH 4 . It was observed that optimal reaction conditions included high temperature, an acidic solution pH, and a higher dose of NaBH 4 . The activation energy of the reaction was determined to be 45.5 kJ mol -1 , and it was found that the catalyst could be used multiple times in a row with an increased volume of hydrogen produced in ensuing trials. The activation energy of this novel catalyst is competitive compared to similar catalysts and its ability to produce hydrogen over multiple uses makes the material an exciting choice for catalyzing the hydrolysis of NaBH 4 for use as a hydrogen fuel source.

08 HYDROGEN↗
DOE OSTI2016

Process-Structure-Property Relationships for 316L Stainless Steel Fabricated by Additive Manufacturing and Its Implication for Component Engineering

We investigate the process-structure-property relationships for 316L stainless steel prototyping utilizing 3-D laser engineered net shaping (LENS), a commercial direct energy deposition additive manufacturing process. Our study concluded that the resultant physical metallurgy of 3-D LENS 316L prototypes is dictated by the interactive metallurgical reactions, during instantaneous powder feeding/melting, molten metal flow and liquid metal solidification. This study also showed 3-D LENS manufacturing is capable of building high strength and ductile 316L prototypes due to its fine cellular spacing from fast solidification cooling, and the well-fused epitaxial interfaces at metal flow trails and interpass boundaries. However, without further LENS process control and optimization, the deposits are vulnerable to localized hardness variation attributed to heterogeneous microstructure, i.e., the interpass heat-affected zone (HAZ) from repetitive thermal heating during successive layer depositions. Most significantly, the current deposits exhibit anisotropic tensile behavior, i.e., lower strain and/or premature interpass delamination parallel to build direction (axial). This anisotropic behavior is attributed to the presence of interpass HAZ, which coexists with flying feedstock inclusions and porosity from incomplete molten metal fusion. Our current observations and findings contribute to the scientific basis for future process control and optimization necessary for material property control and defect mitigation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nanocrystalline immobilised ZnO photocatalyst for degradation of benzoic acid and methyl blue dye

Highlights: • ZnO thin films were successfully prepared with the help of chemical spray pyrolysis technique. • Study the effect of thickness variation(solution quantity) onto the various properties of film. • Film prepared at 1.65 μm thickness showsthe maximum photoelectrochemical performance in 0.1 M NaOH electrolyte. • The flat band potential of optimized ZnO thin film is –0.86 V/SCE. • Study degradation result of benzoic acidand methyl blue dye using ZnO photoelectrode under UV light illumination. - Abstract: ZnO thin films were deposited with different solution quantities using spray pyrolysis technique. The effect of thickness variations on photoelectrochemical (PEC), structural, morphological and optical properties are studied. PEC measurements showed maximum photo response about I{sub sc} = 0.485 mA and V{sub oc} = 632 mV at 1.65 μm film thickness. X-ray diffraction study confirms that the films are polycrystalline with hexagonal crystal structure. Hexagonal shaped grains are observed conformed from surface morphology. The estimated bandgap energy of ZnO films are varies between 3.23 to 3.29 eV. Finally large area (10 × 10 cm{sup 2}) deposited ZnO photoelectrode were used to study the photocatalytic and photoelectrocatalytic degradation of benzoic acid (BA) and methyl blue (MB) dye under UV radiation. Photoelectrocatalytic degradation result shows 65.7% degradation of BA and for colorant organic compound such as MB dye is about 98.1% is possible. The mineralization of pollutants are studied by measuring chemical oxygen demand (COD) values.

36 MATERIALS SCIENCE↗
DOE OSTI2026

ARC physics basis–magnetohydrodynamics

ARC is designed to produce 400 ⁢MW of net electricity and prove the commercial feasibility of a fusion power plant. In order to achieve this goal ARC has to operate with optimal core performance in a stationary scenario that minimises wear on the first wall and divertor. This requires avoiding or mitigating magnetohydrodynamic (MHD) instabilities which have the potential to not only degrade the plasma core but also lead to deleterious transient heat loads on plasma facing components. Therefore, this work aims at characterising the MHD stability of the high performance ARC scenario and inform the design of error field correction coils. Firstly, simulations of vertical displacement events show that an in-vessel coil is not needed and instead the poloidal shaping coils can be used to control vertical stability. These simulations also inform the demands on the corresponding coil power supplies. Stability analysis of the ideal kink mode with or without a conducting wall and kinetic effects suggests that the ARC baseline scenario operates deeply in the stable region. Using RDCON, tearing modes at the 𝑚/𝑛 =2/1 and 3/2 surfaces (with poloidal mode number 𝑚, and toroidal mode number 𝑛) are shown to be linearly stable, and including thermal transport effects in the rational surfaces lead to further stabilisation. However, other transient plasma instabilities can seed neoclassical tearing modes (NTMs). The marginally stable width of NTMs in ARC strongly depends on the internal inductance and can fall below 0.1% of the normalised poloidal flux. Furthermore, an empirical cross-machine model of the 𝑛 =1 error field leading to a disruption predicts a critical error field larger than SPARC but smaller than ITER. Three-dimensional coils can be designed with the Generalised Purturbed Equilbium Code based on a simple model that calculates the maximum correctable error field that is limited by the neoclassical toroidal viscosity torque. Broad scans of different coil geometries identify a set of 2 rows of off-midplane coils to be a suitable solution. It is also determined that such a set of three-dimensional coils is capable of correcting 𝑛 =2 error fields to some degree and creating strong enough 𝑛 =2 or 𝑛 =3 edge resonant perturbation fields for the suppression of edge-localised modes at reasonable coil currents. The final design of the first ARC will be further informed by results from SPARC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Measurement of the D + -meson production cross section at low transverse momentum in p p ¯ collisions at s = 1.96 TeV

We report on a measurement of the D + -meson production cross section as a function of transverse momentum (p T ) in proton-antiproton (p$\bar{p}$) collisions at 1.96 TeV center-of-mass energy, using the full data set collected by the Collider Detector at Fermilab in Tevatron Run II and corresponding to 10 fb -1 of integrated luminosity. We use D + →K - π + π + decays fully reconstructed in the central rapidity region |y|<1 with transverse momentum down to 1.5 GeV/c, a range previously unexplored in p$\bar{p}$ collisions. Inelastic p$\bar{p}$ scattering events are selected online using minimally biasing requirements followed by an optimized offline selection. The K - π + π + mass distribution is used to identify the D + signal, and the D + transverse impact-parameter distribution is used to separate prompt production, occurring directly in the hard-scattering process, from secondary production from b-hadron decays. We obtain a prompt D + signal of 2950 candidates corresponding to a total cross section σ(D + ,1.5 T <14.5 GeV/c,|y|<1)=71.9±6.8(stat)±9.3(syst) μb. While the measured cross sections are consistent with theoretical estimates in each p T bin, the shape of the observed p T spectrum is softer than the expectation from quantum chromodynamics. The results are unique in p$\bar{p}$ collisions and can improve the shape and uncertainties of future predictions.

(K-↗
DOE OSTI2025

Transforming Energy Through Computational Excellence: A View From NREL

At the National Renewable Energy Laboratory (NREL)—a U.S. Department of Energy laboratory—computational science, high-performance computing, applied mathematics, advanced computer science, visualization, and data play a pivotal role in advancing energy abundance, affordability, security, and reliability. From fundamental scientifc discovery to systems engineering and analysis, NREL researchers tackle market-relevant challenges to develop solutions for an independent energy system that is reliable, resilient and secure. Collaborative partnerships with industry, government, and academia ensure that our research remains cutting edge, impactful, applicable, and aligned with real-world energy needs. This special issue of Computing in Science & Engineering highlights exemplary NREL projects where computational tools and methodologies drive discovery and accelerate innovation in scalable and integrated energy systems. The featured articles explore the role of computational modeling, high-performance computing, generative AI, and adaptive computing in advancing independent energy solutions, optimizing sustainability research, and enhancing decision-making for energy solutions using a broad mix of energy technologies. Here, these contributions demonstrate how NREL’s computational research bridges the gap between theoretical advancements and practical implementation, emphasizing interdisciplinary collaboration and a commitment to innovation, with a focus on translating computational excellence into real-world impact, thus accelerate progress toward national energy goals. By showcasing cutting-edge research at the intersection of computational science and energy systems, this issue aims to inspire and inform researchers, practitioners, and policymakers dedicated to shaping a more reliable energy future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Development of Efficient Process for Manufacturing of Thermoplastic Composites with Tailored Properties (CRADA 511)

This is a collaborative effort between Battelle Memorial Institute as manager and operator of Pacific Northwest National Laboratory (PNNL) and ESI North America Inc. (“ESI” or “Participant”) to apply computation and data analytics to the challenge of light weighting with a focus on the battery enclosures of electric vehicles (EVs). EVs use heavy batteries to increase range and power. A complex-shaped battery enclosure is required to meet a host of challenging performance requirements. The ability to virtually develop composite parts such as battery enclosure with tailored properties to meet required performance will be highly valuable to the automotive industry. However, efficient simulation of composite-manufacturing processes remains a challenging issue since simulation involves multiscale models in space and time, highly non-linear and anisotropic behavior, strongly coupled multi-physics, and complex geometries. This work will advance the state of the art by reducing the computational burden of composite optimization by using simulation data from a limited number of configurations off-line and then developing a reduced order model (ROM) using data analytics and machine learning (ML). Develop a data driven approach to link features of the material and manufacturing processes to the mechanical properties of thermoplastic composite parts.

42 ENGINEERING↗
DOE OSTI2018

Overcoming fatigue through compression for advanced elastocaloric cooling

Elastocaloric materials exhibit extraordinary cooling potential, but the repetition of cyclic mechanical loadings during long-term operation of cooling systems requires the refrigerant material to have long fatigue life. Here, this paper reviews the fundamental cause of fatigue from aspects of initiation and propagation of fatigue cracks in shape-memory alloys (SMAs) that are used as elastocaloric materials, and highlights recent advances in using compression to overcome fatigue by curtailing the generation of surfaces associated with crack propagation. Compression is identified as a key means to extend fatigue lifetime in engineering design of elastocaloric cooling drive mechanisms. We summarize the state-of-the-art performance of different SMAs as elastocaloric materials and discuss the influence of low cyclic strains and high resistance to transformation. We present integration of compression-based material assemblies into a cooling system prototype and optimization of the system efficiency using work recovery and related measures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hund's coupling assisted orbital-selective superconductivity in Ba1-xKxFe2As2

While the superconducting transition temperature of hole-doped Ba_{1-x}K_{x}Fe_{2}As_{2} decreases past optimal doping, superconductivity does not completely disappear even for the fully doped KFe_{2}As_{2} compound. In fact, superconductivity is robust through a Lifshitz transition where electron bands become hole-like around the zone corner at around x=0.7, thus challenging the conventional understanding of superconductivity in iron-based systems. High-resolution angle-resolved photoemission spectroscopy is used to investigate the superconducting gap structure, as well as the normal state electronic structure, around optimal doping and across the Lifshitz transition. Our findings reveal a largely orbital-dependent superconducting gap structure, where the more strongly correlated d_{xy} band has a vanishing superconducting gap at higher doping, aligning with the Hund's metal behavior observed in the normal state. Notably, the superconducting gap on the d_{xy} band disappears before the Lifshitz transition, suggesting that the Fermi surface topology may play a secondary role. We discuss how these results point to orbital-selective superconducting pairing and how strong correlations via Hund's coupling may shape superconducting gap structures in iron-based and other multiorbital superconductors.

FOS: Physical sciences↗
DOE OSTI2019

Structural determination of Enzyme-Graphene Nanocomposite Sensor Material

State-of-the-art ultra-sensitive blood glucose-monitoring biosensors, based on glucose oxidase (GOx) covalently linked to a single layer graphene (SLG), will be a valuable next generation diagnostic tool for personal glycemic level management. We report here our observations of sensor matrix structure obtained using a multi-physics approach towards analysis of small-angle neutron scattering (SANS) on graphene-based biosensor functionalized with GOx under different pH conditions for various hierarchical GOx assemblies within SLG. We developed a methodology to separately extract the average shape of GOx molecules within the hierarchical assemblies. The modeling is able to resolve differences in the average GOx dimer structure and shows that treatment under different pH conditions lead to differences within the GOx at the dimer contact region with SLG. The coupling of different analysis methods and modeling approaches we developed in this study provides a universal approach to obtain detailed structural quantifications, for establishing robust structure-property relationships. This is an essential step to obtain an insight into the structure and function of the GOx-SLG interface for optimizing sensor performance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

HL-LHC Beam Dynamics with Hollow Electron Lenses

Each of the two proton beams in the High-Luminosity Large Hadron Collider (HL-LHC) will carry a total energy of 720 MJ. One concern for machine protection is the energy stored in the transverse beam tails, estimated to potentially reach up to 5% of the total stored energy. Several failure scenarios could drive these tails into the collimators, potentially causing damage and therefore severely affecting operational efficiency. Hollow Electron Lenses (HEL) were integrated in the HL-LHC baseline to mitigate this risk by depleting the tails in a controlled way. A hollow-shaped electron beam runs co-axially to the hadron beam over about 3 m, such that halo particles at large amplitudes become unstable, while core particles ideally remain undisturbed. Residual fields from e-beam asymmetries can, however, induce emittance growth of the beam core. Various options for the pulsing of the HEL are considered and are compared using two figures of merit: halo depletion efficiency and core emittance growth. This contribution presents simulations for these two effects with different HEL pulsing modes using the final HL-LHC optics, that was optimized at the location of the lenses.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Process Evaluation of AISI 4340 Steel Manufactured by Laser Powder Bed Fusion

Laser powder bed fusion (L-PBF) involves the consolidation of metal powder, layer by layer, through laser melting and solidification. In this study, process parameters are optimized for AISI 4340 steel to produce dense and homogeneous structures. The optimized process parameters produce mechanical properties at the center of the build plate that are comparable to wrought in the vertical and horizontal orientations after heat treatment and machining. Four subsequent builds are filled with specimens to evaluate the mechanical behavior as a function of location and orientation. Variations in the mechanical properties are likely due to recoater blade interactions with the powder and uneven gas flow. The results obtained in this study are analyzed to assess the reliability and reproducibility of the process. A different build evaluates the performance of near-net-shaped tensile specimens angled 35°-90° from the build plate surface (horizontal). Ductility measurements and surface roughness vary significantly as a function of the build angle. In the stress-relieved and as-built conditions, the mechanical behavior of vertically oriented specimens exhibits somewhat lower and more variable ductility than horizontally oriented specimens. Therefore, several process variables affect the mechanical properties of parts produced by the L-PBF process.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ground sculpting to enhance energy yield of vertical bifacial solar farms

The prospect of additional energy yield and improved reliability have increased commercial interest in bifacial solar modules. Recent publications have quantified the bifacial gain for several configurations. For example, a standalone, optimally-tilted bifacial panel placed over a flat ground (with 50% albedo) is expected to produce a bifacial energy gain of 30% (per module area). In contrast, self and mutual shading in a farm with periodically spaced panels reduces the bifacial gain to 10–15% (per farm area). Bifacial gain is negligible for vertical arrays—although the configuration is of significant interest since it can prevent soiling. Here, we calculate the bifacial gain of a solar farm where vertical arrays are placed over sculpted/patterned ground. We conclude that vertical panels straddling (upward) triangle-shaped ground maximizes the energy output. Our worldwide calculation with up-triangle ground configuration and 50% albedo leads to the following conclusion. Compared to a traditional tilted monofacial design, the bifacial gain is (i) small up to 20° latitude, (ii) increases to 50% at 40° latitude, and (iii) reaches up to 100% at 60° latitude. Overall, high bifacial gains are observed in many regions particularly those with moderate to low clearness index. The enhanced output, along with reduced soiling loss and lower cleaning cost of the ground sculpted vertical bifacial (GvBF) solar farm could be of significant technological interest, especially in regions such as the Middle East and North Africa (MENA) susceptible to significant soiling losses.

14 SOLAR ENERGY↗
DOE OSTI2024

On the Feasibility of Deep Geothermal Wells Using Numerical Reservoir Simulation

This study examines the geothermal energy extraction potential from the basement rock within the Denver–Julesburg Basin, focusing on the flow performance and heat extraction efficiency of different geothermal well configurations. It specifically compares U-shaped, V-shaped, inclined V-shaped, and pipe-in-pipe configurations against enhanced geothermal system setups. Through numerical modeling, we evaluated the thermal behavior of these systems under various operational scenarios and fracture conditions. The results suggest that while closed-loop systems offer moderate temperature increases, Enhanced geothermal system configurations show substantial potential for high-temperature extraction. This underscores the importance of evaluating well configurations in complex geological settings. The insights from this study aid in strategic geothermal energy planning and development, marking significant advancements in geothermal technology and setting a foundation for future explorations and optimizations.

15 GEOTHERMAL ENERGY↗