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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Feature review of photovoltaic modeling software utilizing blind performance assessment

While confidence in photovoltaic (PV) modeling software has always been essential, the rapid pace of new PV plant developments makes accuracy and credibility more critical than ever. Independent assessments, particularly through blind modeling comparisons, are therefore necessary to ensure unbiased benchmarking across PV modeling software. Previous studies have been limited by a narrow range of models compared, anonymized results, or system size. This study presents results from the first-ever onymous blind modeling comparison, evaluated using both lab- and utility-scale fixed-tilt, monofacial, south-facing systems at sub-hourly time intervals. Seven commercially used PV software tools were compared: 3E SynaptiQ, PlantPredict, PVsyst, RatedPower, SAM, SolarFarmer, and Solargis Evaluate. Predictions were submitted directly by software representatives, providing unique insights into each software’s implementation and resulting prediction behavior. Notable features, including plane-of-array (POA) transposition model, module temperature model, shading model, and performance model were analyzed and compared. Four summary tables compile these features of the software, serving as a resource to help users understand the methodological differences and select the most suitable software for their applications. The software tools show deviations from mean error in annual yield up to 2.5 % in the lab-scale system, increasing to 6.0 % for the utility-scale system. These differences arise from a combination of user decisions and the inherent behavior of the software, indicating the need for continuous and rigorous validation of modeling methods using these software tools against complex, real-world systems.

14 SOLAR ENERGY↗
DOE OSTI2025

Toward a sustainable circular economy of multilayer plastic films: Life cycle and techno-economic assessment with a focus on end-of-life treatment and multiple recovery cycles

This study presents a life cycle assessment (LCA) and techno-economic analysis (TEA) of end-of-life technologies for treating polyethylene–polyamide barrier film waste, focusing on quality degradation across recovery cycles. Novel treatment methods are experimentally validated, while others are drawn from literature and industry consultations. A displacement approach, assuming no quality loss, is first applied. Results show that solvent-based recycling via the solvent-targeted recovery and precipitation (STRAP) process outperforms alternatives across environmental indicators, reducing global warming potential (GWP) by 40% compared to landfilling. Incineration performs worst in most categories, particularly eutrophication (80% higher than landfilling), due to nitrogen emissions. Experimentally validated downcycling (pelletizing) proves more economically viable. The assumption of infinite recoverability is overly optimistic. To address this, we propose a mathematical framework accounting for a finite number of recovery cycles. This refined model shows reduced GWP and cost savings for solvent recovery, making its benefits less pronounced than initially estimated. Sensitivity and uncertainty analyses reveal strong dependence on recovered material quality and solvent recovery efficiency, underscoring the need for optimized process design. Finally, hotspot analysis identifies greenhouse gas emissions from the polyamide supply chain as the dominant GWP contributor. In conclusion, the results underscore potential trade-offs across pathways and show that solvent-based recovery’s sustainability depends heavily on process conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Correlating results from high resolution EBSD with TEM- and ECCI-based dislocation microscopy: Approaching single dislocation sensitivity via noise reduction

High resolution electron backscatter diffraction (HREBSD), an SEM-based diffraction technique, may be used to measure the lattice distortion of a crystalline material and to infer the geometrically necessary dislocation content. Uncertainty in the image correlation process used to compare diffraction patterns leads to an uneven distribution of measurement noise in terms of the lattice distortion, which results in erroneous identification of dislocation type and density. This work presents a method of reducing noise in HREBSD dislocation measurements by removing the effect of the most problematic components of the measured distortion. The method is then validated by comparing with TEM analysis of dislocation pile-ups near a twin boundary in austenitic stainless steel and with ECCI analysis near a nano-indentation on a tantalum oligocrystal. Finally, the HREBSD dislocation microscopy technique is able to resolve individual dislocations visible in TEM and ECCI and correctly identify their Burgers vectors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems

Molecular modeling and simulation are invaluable tools for nanoscience that predict mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide molecular-level insight into underlying mechanisms. However, building nanomaterial-containing systems remains challenging due to the lack of reliable and integrated cyberinfrastructures. Here we present Nanomaterial Modeler in CHARMM-GUI, a web-based cyberinfrastructure that provides an automated process to generate various nanomaterial models, associated topologies, and configuration files to perform state-of- the-art molecular dynamics simulations using most simulation packages. The nanomaterial models are based on the interface force field, one of the most reliable force fields (FFs). The transferability of nanomaterial models among the simulation programs was assessed by single-point energy calculations, which yielded 0.01% relative absolute energy differences for various surface models and equilibrium nanoparticle shapes. Three widely used Lennard-Jones (LJ) cutoff methods are employed to evaluate the compatibility of nanomaterial models with respect to conventional biomolecular FFs: simple truncation at r = 12 Å (12 cutoff), force-based switching over 10 to 12 Å (10-12 fsw), and LJ particle mesh Ewald with no cutoff (LJPME). The FF parameters with these LJ cutoff methods are extensively validated by reproducing structural, interfacial, and mechanical properties. As a result, we find that the computed density and surface energies are in good agreement with reported experimental results, although the simulation results increase in the following order: 10-12 fsw <12 cutoff < LJPME. Nanomaterials in which LJ interactions are a major component show relatively higher deviations (up to 4% in density and 8% in surface energy differences) compared with the experiment. Nanomaterial Modeler's capability is also demonstrated by generating complex systems of nanomaterial-biomolecule and nanomaterial-polymer interfaces with a combination of existing CHARMM-GUI modules. We hope that Nanomaterial Modeler can be used to carry out innovative nanomaterial modeling and simulations to acquire insight into the structure, dynamics, and underlying mechanisms of complex nanomaterial-containing systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds

Transition metal compounds are traditionally considered to be challenging for standard quantum chemistry approximations like coupled cluster (CC) theory, which are usually employed to validate lower level methods like density functional theory (DFT). To explore this issue, we present a database of bond dissociation energies (BDEs) for 74 spin states of 69 diatomic species containing a 3d transition metal atom and a main group element, in the moderately sized def2-SVP basis. The presented BDEs appear to have an (estimated) 3σ error less than 1 kJ/mol relative to the exact solutions to the nonrelativistic Born-Oppenheimer Hamiltonian. These benchmark values were used to assess the performance of a wide range of standard single reference CC models, as the results should be beneficial for understanding the limitations of these models for transition metal systems. We find that interactions between metals and monovalent ligands like hydride and fluoride are well described by CCSDT. Similarly, CCSDTQ appears to be adequate for bonds between metals and nominally divalent ligands like oxide and sulfide. However, interactions with polyvalent ligands like nitride and carbide are more challenging, with even CCSDTQ(P)Λ yielding errors on the scale of a few kJ/mol. We also find that many perturbative and iterative approximations to higher order terms either yield disappointing results or actually worsen the performance relative to the baseline low level CC method, indicating that complexity does not always guarantee accuracy.

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

Thermal Stability of π-Conjugated n -Ethylene-Glycol-Terminated Quaterthiophene Oligomers: A Computational and Experimental Study

This work represents a joint computational and experimental study on a series of $\textit{n}$-ethylene glycol (PEO$\textit{n}$)-terminated quaterthiophene (4T) oligomers for 1 < $\textit{n}$ < 10 to elucidate their self-assembly behavior into a smectic-like lamellar phase. This study builds on an earlier study for $\textit{n}$ = 4 that showed that our model predictions were consistent with experimental data on the melting behavior and structure of the lamellar phase, with the latter consisting of crystal-like 4T domains and liquid-like PEO4 domains. The present study aims to understand how the length of the terminal PEO$\textit{n}$ chains modulates the disordering temperature of the lamellar phase and hence the relative stability of the ordered structure. In this work, a simplified bilayer model, where the 4T domains are not explicitly described, is put forward to efficiently estimate the disordering effect of the PEO domains with increasing n; this method is first validated by correctly predicting that layers of alkyl (PE)-capped 4T oligomers (for 1 < $\textit{n}$ < 10) stay ordered at room temperature. Both 4T-domain implicit and explicit model simulations reveal that the order-disorder temperature decreases with the length of the PEO capping chains, as the associated increase in conformational entropy drives a tendency toward disorder that overtakes the cohesive energy, keeping the ordered packing of the 4T domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Deep reaction network exploration at a heterogeneous catalytic interface

Characterizing the reaction energies and barriers of reaction networks is central to catalyst development. However, heterogeneous catalytic surfaces pose several unique challenges to automatic reaction network characterization, including large sizes and open-ended reactant sets, that make ad hoc network construction the current state-of-the-art. Here, we show how automated network exploration algorithms can be adapted to the constraints of heterogeneous systems using ethylene oligomerization on silica-supported single-site Ga 3+ as a model system. Using only graph-based rules for exploring the network and elementary constraints based on activation energy and size for identifying network terminations, a comprehensive reaction network is generated and validated against standard methods. The algorithm (re)discovers the Ga-alkyl-centered Cossee-Arlman mechanism that is hypothesized to drive major product formation while also predicting several new pathways for producing alkanes and coke precursors. These results demonstrate that automated reaction exploration algorithms are rapidly maturing towards general purpose capability for exploratory catalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

ARPES detection of superconducting gap sign in unconventional superconductors

The superconducting gap symmetry is crucial in understanding the underlying superconductivity mechanism. Angle-resolved photoemission spectroscopy (ARPES) has played a key role in determining the gap symmetry in unconventional superconductors. However, it has been considered so far that ARPES can only measure the magnitude of the superconducting gap but not its phase; the phase has to be detected by other phase-sensitive techniques. Here we propose a method to directly detect the superconducting gap sign by ARPES. This method is successfully validated in a cuprate superconductor Bi 2 Sr 2 CaCu 2 O 8+δ with a well-known d-wave gap symmetry. When two bands have a strong interband interaction, the resulted electronic structures in the superconducting state are sensitive to the relative gap sign between the two bands. Our present work provides an approach to detect the gap sign and can be applied to various superconductors, particularly those with multiple orbitals like the iron-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Datasets of a Multizone Office Building under Different HVAC System Operation Scenarios

Abstract This study provides an open-source dataset of the measured weather data, building indoor data, and system data under the different test settings. The test building is the two-story Flexible Research Platform building at the US Department of Energy’s Oak Ridge National Laboratory, in Oak Ridge, Tennessee. Four heating tests and three cooling tests were conducted. The 1-min interval of weather, building indoor data, and system data from each test setting are provided. Actual weather data were collected from a weather station installed on the roof. This paper describes information on the test building and installed sensors, data collection method, and data validation. The provided dataset can be employed to understand HVAC system conditions and building indoor conditions under different HVAC system operations and the performance of building envelope without HVAC system operation using free-floating test data. Additionally, it can be used for empirical validation of the building energy modelling engine.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Single-shot 3D coherent diffractive imaging of core-shell nanoparticles with elemental specificity

We report 3D coherent diffractive imaging (CDI) of Au/Pd core-shell nanoparticles with 6.1nm spatial resolution with elemental specificity. We measured single-shot diffraction patterns of the nanoparticles using intense x-ray free electron laser pulses. By exploiting the curvature of the Ewald sphere and the symmetry of the nanoparticle, we reconstructed the 3D electron density of 34 core-shell structures from these diffraction patterns. To extract 3D structural information beyond the diffraction signal, we implemented a super-resolution technique by taking advantage of CDI’s quantitative reconstruction capabilities. We used high-resolution model fitting to determine the Au core size and the Pd shell thickness to be 65.0±1.0nm and 4.0±0.5nm, respectively. We also identified the 3D elemental distribution inside the nanoparticles with an accuracy of 3%. To further examine the model fitting procedure, we simulated noisy diffraction patterns from a Au/Pd core-shell model and a solid Au model and confirmed the validity of the method. We anticipate this super-resolution CDI method can be generally used for quantitative 3D imaging of symmetrical nanostructures with elemental specificity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Drop impact on hot plates: contact times, lift-off and the lamella rupture

When a liquid drop impacts on a heated substrate, it can remain deposited, or violently boil in contact, or lift off with or without ever touching the surface. The latter is known as the Leidenfrost effect. The duration and area of the liquid–substrate contact are highly relevant for the heat transfer, as well as other effects such as corrosion. However, most experimental studies rely on side view imaging to determine contact times, and those are often mixed with the time until the drop lifts off from the substrate. In this work, we develop and validate a reliable method of contact time determination using high-speed X-ray imaging and total internal reflection imaging. We exemplarily compare contact and lift-off times on flat silicon and sapphire substrates. We show that drops can rebound even without formation of a complete vapor layer, with a wide range of lift-off times. On sapphire, we find a local minimum of lift-off times that is much shorter than expected from capillary rebound in the comparatively low-temperature regime of transition boiling/thermal atomization. We elucidate the underlying mechanism related to spontaneous rupture of the lamella and receding of the contact area.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Intrinsic and extinction colour components in SNe Ia and the determination of R V

Context.The colour fluctuations of type Ia supernovae (SNe Ia) include intrinsic and extrinsic components, which both contribute to the observed variability. Previous works proposed a statistical separation of these two contributions, but the individual intrinsic colour contributions of each SN Ia were not extracted. In addition, a large uncertainty remains on the value of the parameterR V , which characterises the dust extinction formula. Aims.Leveraging the known parameterisation of the extinction formula for dust in our Galaxy, and applying it to the host galaxy of SNe Ia, we propose a new method of separation –valid for each SN– using the correlations between colour fluctuations. This also allows us to derive a well-constrained value of the extinction parameterR V with different, possibly smaller systematic errors. We also define a three-dimensional space of intrinsic colour fluctuations. Methods.The key ingredients in this attempt at separating the intrinsic and extinction colour components for each SN –and subsequently measuringR V – are the assumption of a linearized dependence of magnitude on the extinction component of colour, a one-dimensional extra-intrinsic colour space (in addition to CaII H&Kλ3945 and Si IIλ4131 contributions) over four independent colours, and the absence of correlation between the intrinsic and extrinsic variabilities. Results.We show that a consistent solution is found under the previous assumptions, but the observed systematic trends point to a (small) inadequacy of the extinction formula. Once corrected, all systematic extinction effects can be cancelled by choosing a single scaling of the extinction colour component as well as an appropriate value ofR V = 2.181 ± 0.117. The observed colours are described within an accuracy of 0.025 mag. The resulting magnitude variability is 0.13 over allUBVRIbandpasses, and this fluctuation is shown to be independent of the bandpass to within 0.02 mag.

Astronomy & Astrophysics↗
DOE OSTI2022

Anion diffusion in two-dimensional halide perovskites

Commercialization of halide perovskites in the semiconductor industry is hindered by their short-term stability. The instability of perovskites is closely interlinked with ionic diffusion. Historically, attempts to study diffusion in 2D perovskites mostly utilized electrical characterizations, but these characterizations pose a challenge in deconvoluting the impact of device architecture, interlayers, and ionic species. In this Perspective, we focus our attention on simple optical characterizations employed in the literature to investigate halide diffusion in 2D perovskites using lateral and vertical heterostructure platforms. We review the various synthesis techniques used for fabrication of halide perovskite heterostructures and discuss the qualitative and quantitative diffusion studies performed using these platforms. We discuss the numerical methods used to validate and supplement the experimental halide diffusion kinetics. Finally, we highlight the need to conduct further research on the impact of device operating conditions, lattice structure, and vacancy concentration on halide diffusion. Through this Perspective, we aim to emphasize the need of developing a comprehensive understanding of halide diffusion in perovskites for their successful deployment in optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simultaneous measurement of specific heat and thermal conductivity in pulsed magnetic fields

Here we report an experimental setup for simultaneously measuring specific heat and thermal conductivity in feedback-controlled pulsed magnetic fields of 50 ms duration at cryogenic temperatures. A stabilized magnetic field pulse obtained by the feedback control, which dramatically improves the thermal stability of the setup and sample, is used in combination with the flash method to obtain absolute values of thermal properties up to 37.2 T in the 22–16 K temperature range. We describe the experimental setup and demonstrate the performance of the present method with measurements on single-crystal samples of the geometrically frustrated quantum spin-dimer system SrCu 2 (BO 3 ) 2 . Our proof-of-principle results show excellent agreement with data taken using a standard steady-state method, confirming the validity and convenience of the present approach.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Quantitative uranium elemental reconstruction using spectral x-ray radiography

X-ray radiography offers the ability to noninvasively inspect the internal structure and material composition of objects. Dual-energy radiography allows material discrimination but is limited in quantitative material measurements due to the broad nature of the interrogating x-ray spectrum. Spectral radiography detectors provide an observation of not just the number of x rays that are transmitted through a sample but also the spectrum. Here, experimental validations of a method to use spectral x-ray radiography to accurately quantify the uranium mass in a powder are presented. An accurate system response model was developed, which includes a model of the incident x-ray source spectrum and a pixel-wise detector response that describes how the transmitted x rays were observed. Further, a calibration to account for the effect of partial x-ray attenuation was developed. As a result, the method is demonstrated to be capable of estimating the uranium mass in a variety of uranium oxide powders to a bias of –0.01±0.62%.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Sub-nanosecond time-resolved radiation measurement using x-ray focusing crystal spectrometers

Here, in this paper, we describe a technique using a crystal spectrometer, a silicon-diode detector, and a filtered photoconductive detector to monitor photon energies in the L-shell (0.9–1 keV) and K-shell regimes for nickel and copper hybrid X-pinch x-ray sources. The detectors, system cabling, and an 8 GHz digital oscilloscope in combination enable time resolution better than 200 ps for photoconductive detectors and 700 ps for silicon-diode detectors of the K- and L-shell radiation signals, respectively. We substantially improve the relative timing of signals obtained using the oscilloscope by using an x-ray streak camera with a crystal spectrometer to monitor the L-shell line spectra and, separately, the K-shell line spectra relative to the continuum burst to better than 17 ps time resolution. This combination of instruments enabled and validated a new method by which plasma conditions in nickel and copper X-pinches can be assessed immediately before and after the ~30 ps continuum x-ray burst produced by 370 kA hybrid X-pinches. In general, the method described here can be applied to observe otherwise highly filter-absorbed radiation in the presence of a broad spectrum of higher energy radiation by combining x-ray crystals and detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Computational prediction of the effect of amino acid changes on the binding affinity between SARS-CoV-2 spike RBD and human ACE2

The association of the receptor binding domain (RBD) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein with human angiotensin-converting enzyme 2 (hACE2) represents the first required step for cellular entry. SARS-CoV-2 has continued to evolve with the emergence of several novel variants, and amino acid changes in the RBD have been implicated with increased fitness and potential for immune evasion. Reliably predicting the effect of amino acid changes on the ability of the RBD to interact more strongly with the hACE2 can help assess the implications for public health and the potential for spillover and adaptation into other animals. Here, we introduce a two-step framework that first relies on 48 independent 4-ns molecular dynamics (MD) trajectories of RBD-hACE2 variants to collect binding energy terms decomposed into Coulombic, covalent, van der Waals, lipophilic, generalized Born solvation, hydrogen bonding, π-π packing, and self-contact correction terms. The second step implements a neural network to classify and quantitatively predict binding affinity changes using the decomposed energy terms as descriptors. The computational base achieves a validation accuracy of 82.8% for classifying single–amino acid substitution variants of the RBD as worsening or improving binding affinity for hACE2 and a correlation coefficient of 0.73 between predicted and experimentally calculated changes in binding affinities. Both metrics are calculated using a fivefold cross-validation test. Our method thus sets up a framework for screening binding affinity changes caused by unknown single– and multiple–amino acid changes offering a valuable tool to predict host adaptation of SARS-CoV-2 variants toward tighter hACE2 binding.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

The inflationary wavefunction from analyticity and factorization

Here, we study the analytic properties of tree-level wavefunction coefficients in quasi-de Sitter space. We focus on theories which spontaneously break dS boost symmetries and can produce significant non-Gaussianities. The corresponding inflationary correlators are (approximately) scale invariant, but are not invariant under the full conformal group. We derive cutting rules and dispersion formulas for the late-time wavefunction coefficients by using factorization and analyticity properties of the dS bulk-to-bulk propagator. This gives a unitarity method which is valid at tree-level for general n-point functions and for fields of arbitrary mass. Using the cutting rules and dispersion formulas, we are able to compute n-point functions by gluing together lower-point functions. As an application, we study general four-point, scalar exchange diagrams in the EFT of inflation. We show that exchange diagrams constructed from boost-breaking interactions can be written as a finite sum over residues. Finally, we explain how the dS identities used in this work are related by analytic continuation to analogous identities in Anti-de Sitter space.

79 ASTRONOMY AND ASTROPHYSICS↗