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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Carrier transport through the ultrathin silicon-oxide layer in tunnel oxide passivated contact (TOPCon) c-Si solar cells

The carrier transport through the silicon-oxide (SiO x ) layer in tunnel oxide passivated contact (TOPCon) c-Si solar cells has been studied experimentally and by simulation. The current intensity versus voltage (J-V) characteristics of GaIn/n-c-Si/SiO x /n + -poly-Si/Al structures shows a linear Ohmic characteristic, while a non-Ohmic behavior is observed in the samples without the n + -poly-Si contact layer. Conductive Atomic Force Microscopy (c-AFM) images reveal some current spikes on the surface of the samples, which could be related to the transport through pinholes. The simulation results show that 1) a rectification characteristic is obtained when only the tunneling mechanism is included, 2) both the reverse saturation current and the forward current increase when a small amount of transport through pinholes is introduced, and 3) finally a linear Ohmic behavior is observed when the pinhole transport component reaches a certain level. Furthermore, the simulation for whole TOPCon solar cells provides some useful results. For very thin SiO x (< 1.2 nm), the tunneling provides sufficient high tunneling probability and high efficiency TOPCon solar cells can be obtained without transport through pinholes if the passivation is ensured; while for a relatively thick SiO x (> 1.2 nm) without the transport through pinholes, the TOPCon solar cell shows a poor fill factor (FF) with a high series resistance (Rs) because the tunneling does not provide a sufficient high transport channel for carrier transport, and the introduction of a small number of transports through pinholes improves the FF and reduces the Rs, hence improves the PCE. However, a high possibility for carrier going through pinholes reduces all of the performance parameters and degrades PCE for all the cases simulated. Therefore, an optimized pinhole density and size distribution is critical engineering for solar cell performance optimization. However, the establishment of an optimized method to precisely control the pinhole formation and characterization is still on the way.

14 SOLAR ENERGY↗
DOE OSTI2023

Deep learning closure models for large-eddy simulation of flows around bluff bodies

Near-wall flow simulation remains a central challenge in aerodynamics modelling: Reynolds-averaged Navier–Stokes predictions of separated flows are often inaccurate, and large-eddy simulation (LES) can require prohibitively small near-wall mesh sizes. A deep learning (DL) closure model for LES is developed by introducing untrained neural networks into the governing equations and training in situ for incompressible flows around rectangular prisms at moderate Reynolds numbers. The DL-LES models are trained using adjoint partial differential equation (PDE) optimization methods to match, as closely as possible, direct numerical simulation (DNS) data. They are then evaluated out-of-sample – for aspect ratios, Reynolds numbers and bluff-body geometries not included in the training data – and compared with standard LES models. The DL-LES models outperform these models and are able to achieve accurate LES predictions on a relatively coarse mesh (downsampled from the DNS mesh by factors of four or eight in each Cartesian direction). We study the accuracy of the DL-LES model for predicting the drag coefficient, near-wall and far-field mean flow, and resolved Reynolds stress. A crucial challenge is that the LES quantities of interest are the steady-state flow statistics; for example, a time-averaged velocity component $\langle {u}_i\rangle (x) = \lim _{t \rightarrow \infty } ({1}/{t}) \int _0^t u_i(s,x)\, {\rm d}s$ . Calculating the steady-state flow statistics therefore requires simulating the DL-LES equations over a large number of flow times through the domain. It is a non-trivial question whether an unsteady PDE model with a functional form defined by a deep neural network can remain stable and accurate on $t \in [0, \infty )$ , especially when trained over comparatively short time intervals. Our results demonstrate that the DL-LES models are accurate and stable over long time horizons, which enables the estimation of the steady-state mean velocity, fluctuations and drag coefficient of turbulent flows around bluff bodies relevant to aerodynamics applications.

Mechanics↗
DOE OSTI2021

Isotope-Resolved Electron Energy Loss Spectroscopy in a Monochromated Scanning Transmission Electron Microscope

The development and implementation of high-stability monochromators in state-of-the-art aberration-corrected scanning transmission electron microscopes has enabled materials characterization with an energy resolution as good as 3 meV. This allows the vibrational modes, which would otherwise be obscured by the energy spread of the electron beam, to be probed with very high precision in molecular materials. Since the vibrational energies depend on the weight of the atomic nuclei, vibrational spectroscopy can distinguish isotopes whose only difference lies in their neutron content. This opens up isotopic analysis and mapping in transmission electron microscopy as two important new research areas. In this paper, we review the monochromated electron energy loss spectroscopy (EELS) instrumentation, discuss optimal methods for probing beam-sensitive materials without destroying them, and review key nanoscale isotope-resolved results.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Electrochemical Salt Wasteform Development: A Review of Salt Treatment and Immobilization Options

Electrochemical reprocessing, also referred to as pyroprocessing, is a technique for recycling actinides from used nuclear fuel (UNF) to produce fuel for future reactors. Here, UNF is dissolved in a molten salt (e.g., LiCl-KCl eutectic) within an electrorefiner. After UNF dissolution, fission products are released into the electrolyte salt and converted to chlorides. This paper discusses wasteform options for processing the base electrolyte salt with the fission product salts as well as just the rare-earth fission products (as RECl 3 , REOCl, or REO x ) with the intent of finding optimal methods for reducing total waste salt volumes or partitioning the salt for alternate wasteform options. Furthermore, two of the more detailed partitioning options discussed herein include halide removal from the salt (dehalogenation), which accounts for more than half of the salt on a molar basis, and RE fission product removal for wasteforms with high-RE loadings. Wasteform properties are compared with emphasis on wasteform volume starting from a given amount of (1) total salt cations or (2) RE cations. Comparisons are also made of wasteform chemical durabilities, with the data available from like testing methods. A main conclusion from this work is the justification of subsequent salt processing after electrorefiner operations for achieving significant wasteform volume reduction.

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

Crystal Structure and Superconductivity of PH 3 at High Pressures

Here, we performed systematic structure search on solid PH 3 at high pressures using particle swarm optimization method. Furthermore, at 100-200 GPa, the search led to two structures consisting of P-P bonds that different from these predicted for H 2 S. Phonon and electron-phonon calculations indicate both structures are dynamically stable and superconductive. Particularly, the estimated critical temperature for the monoclinic (C2/m) phase of 83 K at 200 GPa is in excellent agreement with a recent experimental report.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

From Structure to Function: Zn/Mn-Modified Maghemite as an Advanced Nanoplatform for Magnetic Hyperthermia and Radionuclide Therapy

The development of nanoplatforms capable of efficient heat generation and stable radionuclide delivery is essential for effective bimodal cancer therapy. Here, in this study, binary (Fe–M) and ternary (Fe–M–M′) metal oxide nanoparticles were synthesized via a polyol method optimized to produce flower-like γ-Fe 2 O 3 (maghemite) structures, with M and M′ representing Zn and/or Mn. Comprehensive structural and magnetic characterization was conducted to explain the relationship between composition, defect structure, and hyperthermic performance. The analyses revealed that cation substitution induced an Fe-site vacancy, primarily at octahedral positions, leading to local structural distortions, as confirmed by powder X-ray diffraction and pair distribution function analysis. The optimized composition, with Zn/Mn/Fe = 0.040:0.182:1, exhibited the highest concentration of vacancies and structural disorder. These vacancies altered the bonding environment, enhancing magnetic interactions at tetrahedral sites while weakening those at the octahedral positions. The resulting multicore nanoflowers (20–63 nm; core size 13–18 nm) displayed strong heating performance, with intrinsic loss power ranging from 0.34 to 5.77 nHm 2 kg –1 . The optimized sample achieved a temperature increase of 30 °C within 2 min and a specific absorption rate of 369 W g –1 . This composition was further coated with citrate (CA) and successfully radiolabeled with 177 Lu, achieving a radiolabeling yield of 92.7% and excellent stability, thus forming a robust nanoplatform for combined magnetic hyperthermia and radionuclide therapy. Biological evaluation of the optimized S5 composition revealed selective cytotoxicity toward HeLa and LS174 cells, while toxicity was significantly lower to A549, A375, and normal MRC-5 cells. Citrate coating of S5 nanoparticles (S5@CA) drastically reduced their cytotoxicity across all tested cell lines (IC 50 > 200 μg mL –1 ), confirming their enhanced biocompatibility for therapeutic applications. In HeLa cells subjected to magnetic hyperthermia, the viability decreased to approximately 84% after 30 min and 61% after 60 min of treatment, demonstrating the sustained hyperthermic effect at a controlled working temperature of 48 °C. These results underscore the effectiveness of cation substitution and vacancy engineering in tailoring the functional properties of maghemite-based nanomaterials for advanced multimodal cancer therapies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy

Hydrous materials are ubiquitous in the natural environment and efforts have previously been made to investigate the structures and dynamics of hydrated surfaces for their key roles in various chemical and physical applications, with the help of theoretical modeling and microscopy techniques. However, an overall atomic-scale understanding of the water–solid interface, including the effect of water on surface ions, is still lacking. Herein, we employ ceria nanorods with different amounts of water as an example and demonstrate a new approach to explore the water–surface interactions by using solid-state NMR in combination with density functional theory. NMR shifts and relaxation time analysis provide detailed information on the local structure of oxygen ions and the nature of water motion on the surface: the amount of molecularly adsorbed water decreases rapidly with increasing temperature (from room temperature to 150 °C), whereas hydroxyl groups are stable up to 150 °C, and dynamic water molecules are found to instantaneously coordinate to the surface oxygen ions. Additionally, the applicability of dynamic nuclear polarization for selective detection of surface oxygen species is also compared to conventional NMR with surface selective isotopic-labeling: the optimal method depends on the feasibility of enrichment and the concentration of protons in the sample. These results provide new insight into the interfacial structure of hydrated oxide nanostructures, which is important to improve performance for various applications.

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

First-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides

Two-dimensional (2D) electrides, emerging as a new type of layered material whose electrons are confined in interlayer spaces instead of at atomic proximities, are receiving interest for their high performance in various (opto)electronics and catalytic applications. Experimentally, however, 2D electrides have been only found in a couple of layered nitrides and carbides. We report new thermodynamically stable alkaline-earth based 2D electrides by using a first-principles global structure optimization method, phonon spectrum analysis, and molecular dynamics simulation. The method was applied to binary compounds consisting of alkaline-earth elements as cations and group VA, VIA, or VIIA nonmetal elements as anions. We also revealed that the stability of a layered 2D electride structure is closely related to the cation/anion size ratio; stable 2D electrides possess a sufficiently large cation/anion size ratio to minimize electrostatic energy among cations, anions, and anionic electrons. This work demonstrates a new avenue to the discovery of thermodynamically stable 2D electrides beyond experimental material databases and provides new insight into the principles of electride design.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Experimental and Modeling Study of Methane Adsorption onto Partially Saturated Shales

Shale gas equilibrates through gas-liquid-solid interactions in reservoirs, but the role of moisture is rarely investigated. To determine how adsorbed water influences methane behavior, three carboniferous shale samples from the Qaidam Basin, China, were humidified at five levels up to a relative humidity of 89%, and their methane capacities at pressures up to 12 MPa were studied. The experimental results indicate that two water-related mechanisms, “water blocking for methane transport” and “surface competition for gas-solid interaction,” are primarily responsible for the methane capacity variations. A compositional comparison suggests that a high abundance of clay minerals plays a favorable role in methane migration by retaining water in interlayer pores. Based on the experimental data, an optimized method for calculating the adsorption amount based on an approximation of density distribution is proposed. The model predicts the average thickness of the adsorption layer and the adsorbed methane density distribution on the surface at a given pressure. Here, the methane adsorption layer “thins” in a stepped pattern by up to 45% in the presence of water, with little further change observed at relative humidities greater than 75% in the studied samples.

58 GEOSCIENCES↗
DOE OSTI2022

Synchronization in electric power networks with inherent heterogeneity up to 100% inverter-based renewable generation

The synchronized operation of power generators is the foundation of electric power network stability and a key to the prevention of undesired power outages and blackouts. Here, we derive the conditions that guarantee synchronization in power networks with inherent generator heterogeneity when subjected to small perturbations, and perform a parametric sensitivity analysis to understand synchronization with varied types of generators. As inverter-based resources, which are the primary interfacing technology for many renewable sources of energy, have supplanted synchronous generators in ever growing numbers, the center of attention on associated integration challenges have resided primarily on the role of declining system inertia. Our results instead highlight the critical role of generator damping in achieving a stable state of synchronization. Additionally, we report the feasibility of operating interconnected electric grids with up to 100% power contribution from inverter-based renewable generation technologies. Our study has important implications as it sets the basis for the development of advanced control architectures and grid optimization methods that ensure synchronization and further pave the path towards the decarbonization of the electric power sector.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Translocation mechanism of xeroderma pigmentosum group D protein on single-stranded DNA and genetic disease etiology

Abstract XPD is a key nucleotide excision repair (NER) protein whose function is vital for genome integrity. During NER, XPD serves as a 5′−3′ single-strand DNA translocase that enables lesion scanning and verification in genomic DNA. Yet, its translocation mechanism is incompletely understood. Here we use molecular simulations and chain-of-replicas path optimization methods to model the ATP-driven translocation mechanisms of XPD and its bacterial homolog DinG, revealing all on-path metastable intermediates and corresponding kinetic rates. We identify the XPD(DinG) global domain motions that modulate the strength of DNA association at the opposing ends of the DNA-binding groove. During the ATP hydrolysis cycle, alternating weak and strong interactions at two defined groove constrictions enable DNA reptation and forward displacement of the ATPase. Moreover, we show that DNA- or ATP-binding residues directly involved in translocation are hotspots for genetic disease mutations. Thus, our findings shed light on the etiology of XPD-associated genetic syndromes.

Paul, Tanmoy↗
DOE OSTI2020

Quantifying the impacts of climate change and extreme climate events on energy systems

Climate induced extreme weather events and weather variations will affect both the demand of energy and the resilience of energy supply systems. The specific potential impact of extreme events on energy systems has been difficult to quantify due to the unpredictability of future weather events. In this work, we develop a stochastic-robust optimization method to consider both low impact variations and extreme events. Applications of the method to 30 cities in Sweden, by considering 13 climate change scenarios, reveal that uncertainties in renewable energy potential and demand can lead to a significant performance gap (up to 34% for grid integration) brought by future climate variations and a drop in power supply reliability (up to 16%) due to extreme weather events. Finally, appropriate quantification of the climate change impacts will ensure robust operation of the energy systems and enable renewable energy penetration above 30% for a majority of the cities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Large-scale spatially explicit analysis of carbon capture at cellulosic biorefineries

The large-scale production of cellulosic biofuels would involve spatially distributed systems including biomass fields, logistics networks and biorefineries. Better understanding of the interactions between landscape-related decisions and the design of biorefineries with carbon capture and storage (CCS) in a supply chain context is needed to enable efficient systems. Here we analyse the cost and greenhouse gas mitigation potential for cellulosic biofuel supply chains in the US Midwest using realistic spatially explicit land availability and crop productivity data and consider fuel conversion technologies with detailed CCS design for their associated CO 2 streams. Optimization methods identify trade-offs and design strategies leading to systems with attractive environmental and economic performance. Strategic and operational decisions depend on underlying spatial features and are sensitive to biofuel demand and CCS incentives. US CCS incentives neglect to motivate greenhouse gas mitigation from all supply chain emission sources, which leverage spatial interactions between CCS, electricity prices and the biomass landscape.

09 BIOMASS FUELS↗
DOE OSTI2025

Observing differential spin currents by resonant inelastic X-ray scattering

Controlling spin currents, that is, the flow of spin angular momentum, in small magnetic devices, is the principal objective of spin electronics, a main contender for future energy-efficient information technologies. A pure spin current has never been measured directly because the associated electric stray fields and/or shifts in the non-equilibrium spin-dependent distribution functions are too small for conventional experimental detection methods optimized for charge transport. Here we report that resonant inelastic X-ray scattering (RIXS) can bridge this gap by measuring the spin current carried by magnons—the quanta of the spin wave excitations of the magnetic order—in the presence of temperature gradients across a magnetic insulator. This is possible due to the sensitivity of the momentum- and energy-resolved RIXS intensity to minute changes in the magnon distribution under non-equilibrium conditions. Furthermore, we use the Boltzmann equation in the relaxation time approximation to extract transport parameters, such as the magnon lifetime at finite momentum, essential for the realization of magnon spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps

The search for new candidate semiconductors with direct band gaps of ~1.4 eV has attracted significant attention, especially among the two-dimensional (2D) materials, which have become potential candidates for next-generation optoelectronics. In this work, we systematically studied 2D B x /2 N x /2 C 1– x (0 < x < 1) compounds in particular focus on the four stoichiometric B x /2 N x /2 C 1– x ( x = 2/3, 1/2, 2/5 and 1/3) using a recently developed global optimization method (CALYPSO) in conjunction with density functional theory. Furthermore, we examine more stoichiometries by the cluster expansion technique based on a hexagonal lattice. The results reveal that all monolayer B x /2 N x /2 C 1– x stoichiometries adopt a planar honeycomb character and are dynamically stable. Remarkably, electronic structural calculations show that most of B x /2 N x /2 C 1– x phases possess direct band gaps within the optical range, thereby they can potentially be used in high-efficiency conversion of solar energy to electric power, as well as in p–n junction photovoltaic modules. The present results also show that the band gaps of B x /2 N x /2 C 1– x can be widely tuned within the optical range by changing the concentration of carbon, thus allowing the fast development of band gap engineered materials in optoelectronics. These new findings may enable new approaches to the design of microelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Two-dimensional hexagonal M 3 C 2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials

The intriguing Dirac cones in honeycomb graphene have motivated the search for novel two-dimensional (2D) Dirac materials. Based on density functional theory and the global particle-swarm optimization method, herein, we predict a new family of 2D materials in honeycomb transition-metal carbides M 3 C 2 (M = Zn, Cd and Hg) with intrinsic Dirac cones. The M 3 C 2 monolayer is a kinetically stable state with a linear geometry (C=M=C), which to date has not been observed in other transition-metal-based 2D materials. The intrinsic Dirac cones in the Zn 3 C 2 , Cd 3 C 2 and Hg 3 C 2 monolayers arise from p–d band hybridizations. Importantly, the Hg 3 C 2 monolayer is a room-temperature 2D topological insulator with a sizable energy gap of 44.3 meV. When an external strain is applied, additional phases with node-line semimetal states emerge in the M 3 C 2 monolayer. These novel stable transition-metal–carbon-framework materials hold great promise for 2D electronic device applications.

Material Science↗
DOE OSTI2024

Rapid 235 U/ 238 U determination by matrix assisted ionization–time-of-flight mass spectrometry

Matrix-assisted ionization (MAI) of inorganic analytes is a nascent research domain that holds promise for rapid, potentially facility-deployable analytical applications. Here, we present results of MAI uranium isotopic analysis ( 235 U/ 238 U) obtained on the timescale of minutes utilizing simple sample preparation and an ambient ionization time-of-flight mass spectrometer (ToF MS). Experimental MAI-ToF MS characterization of uranium Certified Reference Materials (CRMs) was used to establish method calibration and validate quantitative 235 U/ 238 U determination spanning depleted, natural, and low-enriched uranium isotopic compositions. Secondary standard analyses with total uranium mass loadings of 5–500 ng per analysis yield accurate calibrated 235 U/ 238 U results and relative uncertainties of 4.7–17.2% (approx. ±95% confidence level), with weighted-mean uncertainties approaching 1.5%. This method permits accurate determination of uranium isotopic composition in a sample with uranium content as low as 200 pg for equal atom 235 U: 238 U. Instrument detection limits constrain the minimum uranium mass required to identify the presence of highly enriched uranium (HEU ≥20% 235 U) as only 500 pg using the method presented here. MAI-ToF MS quantitation of relatively extreme isotope ratios ( 235 U/ 238 U ≤ 0.01) is limited by detection of minor 235 U (LoD 100 pg 235 U/analysis ≈ 10 ng total U/analysis), and subsequent method optimization is anticipated to further reduce these limits. These findings underscore the potential of MAI-ToF MS for isotopic characterization of uranium and other inorganic species for both basic and applied science.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Analysis on burnup step effect for evaluating reactor criticality and fuel breeding ratio

Criticality condition of the reactors is one of the important factors for evaluating reactor operation and nuclear fuel breeding ratio is another factor to show nuclear fuel sustainability. This study analyzes the effect of burnup steps and cycle operation step for evaluating the criticality condition of the reactor as well as the performance of nuclear fuel breeding or breeding ratio (BR). Burnup step is performed based on a day step analysis which is varied from 10 days up to 800 days and for cycle operation from 1 cycle up to 8 cycles reactor operations. In addition, calculation efficiency based on the variation of computer processors to run the analysis in term of time (time efficiency in the calculation) have been also investigated. Optimization method for reactor design analysis which is used a large fast breeder reactor type as a reference case was performed by adopting an established reactor design code of JOINT-FR. The results show a criticality condition becomes higher for smaller burnup step (day) and for breeding ratio becomes less for smaller burnup step (day). Some nuclides contribute to make better criticality when smaller burnup step due to individul nuclide half-live. Calculation time for different burnup step shows a correlation with the time consuming requirement for more details step calculation, although the consuming time is not directly equivalent with the how many time the burnup time step is divided.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗