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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Diffraction Methods for Qualitative and Quantitative Texture Analysis of Ferroelectric Ceramics

Crystallographic textures are pervasive in ferroelectrics and underpin the functional properties of devices utilizing these materials because many macroscopic properties (e.g., piezoelectricity) require a non-random distribution of dipoles. Inducing a preferred grain texture has become a viable route to improve these functional properties. X-ray and neutron diffraction have become valuable tools to probe crystallographic textures. This paper presents an overview of qualitative and quantitative methods for assessing crystallographic textures in electroceramics (domain and grain textures) and discusses their strengths and weaknesses.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Production Agency Quality Assurance Management Execution Strategy [Thesis]

There are multiple federal directives that Los Alamos National Laboratory (LANL) must follow for the proper implementation of quality assurance, strategic planning, and execution of manufacturing and surveillance operations. Recent assessments identified that manufacturing in all processing areas is dynamic due to influencing scope changes, design modifications, funding adjustments, and staff attrition. In response, this project was started to develop a comprehensive PAQ execution strategy to support the success of LANL’s manufacturing mission. This project’s method for developing an updated architecture was to create an integrated, flexible, reliable, and agile strategic process. The execution plan has five deliverables: 1) an integrated schedule view of PAQ work scope, 2) a resource management plan that aligns with the required scope, 3) a metrics monitoring dashboard, 4) a project management plan for sustaining NAP 401.1A implementation, and 5) a risk management plan. The research design is a mixed-method approach focused on data collection for each deliverable. The methodology entails qualitative and quantitative research, metrics monitoring, data analysis, and the creation of a dashboard. The qualitative methods used include literature reviews and interviews. The quantitative methods include resource, financial, schedule and survey data analysis. Preliminary and final results were peer reviewed by subject matter experts both within the ALDWP organization and deployed support.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes

In this work, we demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular orbitals are used for each individual excited state. This approach also avoids the weighting choices required by state-averaging and dynamic weighting and obviates their need for expensive wave function response calculations when relaxing excited-state geometries. Although multistate approaches are of course preferred near conical intersections, other features of excited-state potential energy surfaces can benefit significantly from our single-state approach. In three different systems, including a double bond dissociation, a biologically relevant amino hydrogen dissociation, and an amino-to-ring intramolecular charge transfer, we show that state-specific orbitals offer qualitative improvements over the state-averaged status quo.

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

Detection of Anatoxins in Human Urine by Liquid Chromatography Triple Quadrupole Mass Spectrometry and ELISA

Harmful cyanobacterial blooms are becoming more common and persistent around the world. When in bloom, various cyanobacterial strains can produce anatoxins in high concentrations, which, unlike other cyanobacterial toxins, may be present in clear water. Potential human and animal exposures to anatoxins occur mainly through unintentional ingestion of contaminated algal mats and water. To address this public health threat, we developed and validated an LC-MS/MS method to detect anatoxins in human urine to confirm exposures. Pooled urine was fortified with anatoxin-a and dihydroanatoxin at concentrations from 10.0 to 500 ng/mL to create calibrators and quality control samples. Samples were diluted with isotopically labeled anatoxin and solvent prior to LC-MS/MS analysis. This method can accurately quantitate anatoxin-a with inter- and intraday accuracies ranging from 98.5 to 103% and relative standard deviations < 15%, which is within analytical guidelines for mass spectrometry methods. Additionally, this method qualitatively detects a common degradation product of anatoxin, dihydroanatoxin, above 10 ng/mL. We also evaluated a commercial anatoxin-a ELISA kit for potential diagnostic use; however, numerous false positives were detected from unexposed individual human urine samples. In conclusion, we have developed a method to detect anatoxins precisely and accurately in urine samples, addressing a public health area of concern, which can be applied to future exposure events.

urine↗
DOE OSTI2024

Sulfonated Aromatic Polypentenamers: Scope of the Acetyl Sulfate Reaction

A precision polymer featuring one phenyl pendant at every fifth carbon on a polyethylene backbone was modified to varying degrees of sulfonation (DS = 33–98%) using acetyl sulfate with standard conditions by varying reaction times (up to 48 h). This soft, homogeneous method allows for evenly distributed phenylsulfonic acid groups with minimal side reactions and results in light brown, transparent materials with glass transition temperatures of 33–78 °C that increase with DS and parent polymer molar mass. The DS was accurately determined through well-resolved 1 H NMR (DSHNMR) signals of the regularly spaced phenyl groups and corroborated by inverse-gated decoupling 13 C NMR analysis. These analyses were compared to a series of other commonly accepted methods for DS determination including titration and elemental analysis (EA). The DS by titration (DS titr ) also increased with reaction time but was consistently lower than those determined by NMR. Significant discrepancies between theoretical and measured sulfur mass were observed for several samples through EA. Qualitative methods, such as infrared spectroscopy and thermal analyses, were also performed and correlated well with the DS determined by NMR. Here, this study presents a promising method to achieve a complete scope of homogeneous sulfonation from mild reaction conditions and presents a case to determine DS through multiple methods, with spectroscopic analyses, such as NMR, being potentially the most valuable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Mechanism of the Non‐Kasha Fluorescence in Pyrene

The high-energy shoulder in the gas-phase fluorescence emission spectrum of pyrene is a well-known example of non-Kasha emission. Here, we comparatively assess two approaches, vibronic perturbation theory and nonadiabatic dynamics, in their ability to predict and explain the gas-phase fluorescence spectrum of pyrene. While both methods qualitatively capture the non-Kasha emission, they differ in their computational requirements, accuracy, and physical interpretation. Vibronic perturbation theory and nonadiabatic dynamics are complementary and can be combined in a two-step approach to non-Kasha fluorescence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Barriers and Opportunities for Energy Technology Adoption in Juneau, Alaska

This report presents findings from a qualitative study examining barriers and opportunities for air source heat pump (ASHP) and electric vehicle (EV) adoption in Juneau, Alaska, with a particular focus on manufactured and multifamily housing. The analysis draws on community insights from end users and middle actors to better understand how technology adoption unfolds in contexts with distinct logistical, infrastructural, and housing constraints. The report is organized according to key barriers and opportunities identified through stakeholder input, providing a structured understanding of adoption dynamics across technologies and housing types. These insights are intended to inform program design and support more effective electrification strategies tailored to local conditions. The study team employed qualitative methods to capture both in-depth and high-level perspectives on technology adoption. Data collection included: 1) two 2-hour focus groups with a total of five end users and seven middle actors, enabling detailed and structured discussion and 2) ten semistructured interviews with manufactured home owners, multifamily landlords, and one tenant, providing complementary insights across housing contexts. Focus groups captured accounts of shared challenges and opportunities while interviews offered more concise reflections on individual experiences. Together, these methods enabled a more comprehensive understanding of both systemic barriers and lived experiences with ASHPs and EVs. The findings reveal that adoption of electrification technologies is shaped by a combination of economic, logistical, and informational factors that vary across housing types, technology characteristics, user groups, and other demographic factors. Addressing these factors requires tailored strategies that reflect local conditions and user experiences. The insights in this report can provide a foundation for organizations such as AEL&P to refine program design, support more effective outreach, and anticipate shifts in energy demand associated with increased electrification. More broadly, the study highlights the importance of incorporating community perspectives when developing electrification initiatives to ensure they are both practical and responsive to real-world constraints.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Interactions of clathrate hydrate promoters sodium dodecyl sulfate and tetrahydrofuran investigated using 1H diffusion nuclear magnetic resonance at hydrate-forming conditions

Thermodynamic hydrate promoters and kinetic hydrate promoters can be used to reduce the P–T conditions for clathrate hydrate synthesis to decrease the nucleation induction time while increasing growth rates. Two commonly used promoters for hydrate research are tetrahydrofuran (THF) and sodium dodecyl sulfate (SDS), which can increase the overall hydrate promotion when used in tandem as compared to individually. There are several molecular theories regarding how SDS promotes hydrate growth. This study explores the micellular theory, for which hydrate formation depends on surfactant aggregates (micelles) at a critical micelle concentration (CMC) to increase the interfacial surface area. The micellular theory is the most investigated and criticized surfactant hydrate promotion theory. To address questions related to micellar behavior, this study investigates the intermolecular behavior between SDS and THF for the identification of micelles at hydrate-forming conditions. The systems explored contained THF at 3 and 5 wt. % with varying concentrations of SDS below and above the CMC. Several methods including a qualitative visual method, conductivity, interfacial tensiometry, 13C Liquid-state Nuclear Magnetic Resonance (NMR) spectroscopy, and 1H diffusion NMR spectroscopy were evaluated at temperatures below the Krafft point of SDS and above 0 °C. The presence of THF at low concentrations decreased the critical temperature for the formation of SDS micelles, where SDS is solubilized in THF/water solution at hydrate-forming temperatures without precipitation. The CMC of SDS was decreased significantly even at hydrate-forming conditions. Mixed surfactant–cosolvent micellular behavior of SDS in the presence of low concentrations of THF was confirmed at hydrate-forming conditions above 0 °C.

Chemistry↗
DOE OSTI2024

Qualitative and Quantitative Evaluation for Representative Human Reliability Analysis Methods

The Korea Institute of Nuclear Safety (KINS) is the regulatory expert organization established by the Korean government to strengthen the nation’s technical capabilities relating to nuclear safety regulation. KINS oversees the technical aspects of nuclear safety regulation, including safety reviews, inspections, education, and safety research—all conducted based on technical knowledge and accumulated regulatory experience. In 2023, KINS requested that Idaho National Laboratory (INL) validates representative human reliability analysis (HRA) methods used throughout the world, thus affording KINS with a basis for determining an HRA method adequate for its domestic regulatory purposes. The present paper mainly examines INL’s efforts in this regard. The resulting INL study covered four representative HRA methods widely used by nuclear utilities and regulatory institutes. These methods were qualitatively evaluated by applying specific evaluation criteria and determining how well each method reflected critical HRA issues. For this assessment, INL benchmarked the Halden International HRA Empirical Study. Using the Halden empirical data, along with information on human failure events (HFEs), the present study employed the selected HRA methods to estimate human error probabilities (HEPs) for the HFEs. It also performed statistical analyses to compare the HEPs predicted via the HRA methods against those from the Halden empirical data.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Implementation and Exploration of Parameterizations of Large-Scale Dynamics in NCAR's Single Column Atmosphere Model SCAM6

A single column model with parameterized large-scale (LS) dynamics is used to better understand the response of steady-state tropical precipitation to relative sea surface temperature under various representations of radiation, convection, and circulation. The large-scale dynamics are parametrized via the weak temperature gradient (WTG), damped gravity wave (DGW), and spectral weak temperature gradient (Spectral WTG) method in NCAR's Single Column Atmosphere Model (SCAM6). Radiative cooling is either specified or interactive, and the convective parameterization is run using two different values of a parameter that controls the degree of convective inhibition. Results are interpreted in the context of the Global Atmospheric System Studies -Weak Temperature Gradient (GASS-WTG) Intercomparison project. Using the same parameter settings and simulation configuration as in the GASS-WTG Intercomparison project, SCAM6 under the WTG and DGW methods produces erratic results, suggestive of numerical instability. However, when key parameters are changed to weaken the large-scale circulation's damping of tropospheric temperature variations, SCAM6 performs comparably to single column models in the GASS-WTG Intercomparison project. The Spectral WTG method is less sensitive to changes in convection and radiation than are the other two methods, performing qualitatively similarly across all configurations considered. Under all three methods, circulation strength, represented in 1D by grid-scale vertical velocity, is decreased when barriers to convection are reduced. This effect is most extreme under specified radiative cooling, and is shown to come from increased static stability in the column's reference radiative-convective equilibrium profile. This argument can be extended to interactive radiation cases as well, though perhaps less conclusively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Measurement of grain boundary strength of Inconel X-750 superalloy using in-situ micro-tensile testing techniques in FIB/SEM system

Grain boundaries (GBs), known as two-dimensional defects, are omnipresent in polycrystalline metallic alloys and thus influence a wide range of mechanical properties under different environmental conditions like irradiation and corrosion. Therefore, quantifying the strength of individual GBs is critical for understanding the degradation of mechanical properties of materials under different conditions. In this study we developed an efficient approach for the fabrication of micro-tensile specimens with a GB almost perpendicular to the tensile direction, which is expected to advance the development of individual GB tensile testing at micro or nanoscale in a wide scope of materials. Further, an in-situ cantilever micro-tensile testing method was developed and used to quantify the strength of a Σ3 GB in Inconel X-750 with the combination of finite element modeling. The average ultimate tensile strength (UTS) of a non-irradiated Σ3 GB is estimated at around 1.4 GPa, comparable to that of a neutron-irradiated Σ3 GB with a dose of ~1.5 dpa (1.3 GPa). Moreover, the in-situ push-to-pull micro-tensile testing technique developed in this work provides valuable insights into the high-angle GB deformation and fracture behavior. This method generates qualitatively similar ductility behavior before and after neutron irradiation as the bulk material testing. However, the ductility and UTS values obtained from this method are different from bulk measurements due to vastly different specimen dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Evaluating Technology Adoption Risks in Early-Stage Materials Research

Development of new technologies often begins with fundamental materials science research. Decisions at this stage can shape factors related to the eventual adoption readiness of the technology, such as process scalability or materials availability. Here we present the early-Stage Technology Evaluation for Adoption Risks (STEAR) framework as a method for qualitatively assessing metrics spanning four categories of adoption risks: value proposition, market acceptance, resource maturity, and license to operate. We conduct a case study applying STEAR to different methanol production processes at a range of technology readiness levels and demonstrate how the assessment identifies key challenges related to adoption readiness. Finally, we discuss efforts to expand the applicability and utility of STEAR, including focus group feedback and complementary quantitative analysis methods.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computing the solubility of argon and xenon in molten sodium chloride and potassium chloride salts

Molten salt reactors (MSRs) offer significant advancements in nuclear reactor safety and efficiency by operating at higher temperatures and lower pressures compared to traditional reactors. A critical aspect of MSR operation involves understanding the solubility of fission byproducts, particularly noble gases, in the molten salts used. This study employs molecular dynamics (MD) simulations to compute Henry’s law constants and enthalpies of solvation for argon and xenon in molten sodium chloride (NaCl) and potassium chloride (KCl). We developed a new pairwise potential for the noble gas and salt interactions based on first principles calculations. We then used this potential to calculate Henry’s law constants of the two gases in the molten salts, which were modeled using both a rigid ion model (RIM) and a polarizable ion model (PIM). The solubility calculations, performed using the Widom insertion method, show qualitative agreement with limited experimental data, highlighting the temperature dependence and greater solubility of both gases in KCl compared to NaCl. Additionally, free volume analysis elucidated the role of available space within the molten salts in governing solubility trends. Our findings suggest that PIM trajectories provide more reliable predictions for noble gas solubility than RIM due to their accurate density representation. Furthermore, these results enhance understanding of gas solubility in MSR environments, and the methods can be readily extended to other systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Exploring Gradient-Based Multi-directional Controls in GANs

Generative Adversarial Networks (GANs) have been widely applied in modeling diverse image distributions. However, despite its impressive applications, the structure of the latent space in GANs largely remains as a black-box, leaving its controllable generation an open problem, especially when spurious correlations between different semantic attributes exist in the image distributions. To address this problem, previous methods typically learn linear directions or individual channels that control semantic attributes in the image space. However, they often suffer from imperfect disentanglement, or are unable to obtain multi-directional controls. Furthermore, in this work, in light of the above challenges, we propose a novel approach that discovers nonlinear controls, which enables multi-directional manipulation as well as effective disentanglement, based on gradient information in the learned GAN latent space. More specifically, we first learn interpolation directions by following the gradients from classification networks trained separately on the attributes, and then navigate the latent space by exclusively controlling channels activated for the target attribute in the learned directions. Empirically, with small training data, our approach is able to gain fine-grained controls over a diverse set of bi-directional and multi-directional attributes, and we showcase its ability to achieve disentanglement significantly better than state-of-the-art methods both qualitatively and quantitatively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Assembly of Building Blocks by Double-End-Anchored Polymers in the Dilute Regime Mediated by Hydrophobic Interactions at Controlled Distances

Hierarchical assembly of building blocks via competing, orthogonal interactions is a hallmark of many of nature’s composite materials that do not require highly specific ligand-receptor interactions. To mimic this assembly mechanism requires the development of building blocks capable of tunable interactions. In the present work, we explored the interplay between repulsive (steric and electrostatic) and attractive hydrophobic forces. The designed building blocks allow hydrophobic forces to effectively act at controlled, large distances, to create and tune the assembly of membrane-based building blocks under dilute conditions and affect their interactions with cellular membranes via physical cross-bridges. Specifically, we employed double-end-anchored poly(ethylene glycol)s (DEA-PEGs)—hydrophilic PEG tethers with hydrophobic tails on both ends. Using differential-interference-contrast optical microscopy, synchrotron small angle X-ray scattering (SAXS), and cryogenic electron microscopy, we investigated the ability of DEA-PEGs to mediate assembly in the dilute regime on multiple length scales and on practical time scales. The PEG length, anchor hydrophobicity, and molar fraction of DEA-PEG molecules within a membrane strongly affect the assembly properties. Additional tuning of the intermembrane interactions can be achieved by adding repulsive interactions via PEG-lipids (steric) or cationic lipids to the DEA-PEG-mediated attractions. Further, while the optical and electron microscope imaging methods provided qualitative evidence of the ability of DEA-PEGs to assemble liposomes, the SAXS measurements and quantitative line-shape analysis in dilute preparations demonstrated that the ensemble average of loosely organized liposomal assemblies maintains DEA-PEG concentration-dependent tethering on defined nanometer length scales. For cationic liposome–DNA nanoparticles (CL–DNA NPs), aggregation induced by DEA-PEGs decreased internalization of NPs by cells, but tuning the DEA-PEG-induced attractions by adding repulsive steric interactions via PEG-lipids limited aggregation and increased NP uptake. However, confocal microscopy imaging together with colocalization studies with Rab11 and LysoTracker as markers of intracellular pathways showed that modifying CL–DNA NPs with DEA-PEGs alters their interactions with the plasma and endosomal membranes.

- x-ray scattering↗
DOE OSTI2023

Spatio–Temporal Coarse–Graining Decomposition of the Global Ocean Geostrophic Kinetic Energy

We expand on a recent determination of the first global energy spectrum of the ocean’s surface geostrophic circulation using a coarse-graining (CG) method. We compare spectra from CG to those from spherical harmonics by treating land in a manner consistent with the boundary conditions. While the two methods yield qualitatively consistent domain-averaged results, spherical harmonics spectra are too noisy at gyre-scales (> 1000 km). More importantly, spherical harmonics are inherently global and cannot provide local information connecting scales with currents geographically. CG shows that the extra-tropics mesoscales (100–500 km) have a root-mean-square (rms) velocity of ~15 cm/s, which increases to ~30–40 cm/s locally in the Gulf Stream and Kuroshio and to ~16–28 cm/s in the ACC. There is notable hemispheric asymmetry in mesoscale energy-per-area, which is higher in the north due to continental boundaries. We estimate that ≈25–50% of total geostrophic energy is at scales smaller than 100 km, and is un(der)-resolved by pre-SWOT satellite products. Spectra of the time-mean circulation show that most of its energy (up to 70%) resides in stationary eddies with characteristic scales smaller than (< 500 km). This highlights the preponderance of ‘standing’ small-scale structures in the global ocean due to the temporally coherent forcing by boundaries. By coarse-graining in space and time, we compute the first spatio-temporal global spectrum of geostrophic circulation from AVISO and NEMO. These spectra show that every length-scale evolves over a wide range of time-scales with a consistent peak at ≈200 km and ≈2–3 weeks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition

Here, in this work, we provide a nuanced view of electron correlation in the context of transition metal complexes, reconciling computational characterization via spin and spatial symmetry breaking in single-reference methods with qualitative concepts from ligand-field and molecular orbital theories. These insights provide the tools to reliably diagnose the multi-reference character, and our analysis reveals that while strong (i.e., static) correlation can be found in linear molecules (e.g., diatomics) and weakly bound and antiferromagnetically coupled (monometal-noninnocent ligand or multi-metal) complexes, it is rarely found in the ground-states of mono-transition-metal complexes. This leads to a picture of static correlation that is no more complex for transition metals than it is, e.g., for organic biradicaloids. In contrast, the ability of organometallic species to form more complex interactions, involving both ligand-to-metal σ-donation and metal-to-ligand π-backdonation, places a larger burden on a theory's treatment of dynamic correlation. We hypothesize that chemical bonds in which inter-electron pair correlation is non-negligible cannot be adequately described by theories using MP2 correlation energies and indeed find large errors vs experiment for carbonyl-dissociation energies from double-hybrid density functionals. A theory's description of dynamic correlation (and to a less important extent, delocalization error), which affects relative spin-state energetics and thus spin symmetry breaking, is found to govern the efficacy of its use to diagnose static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Estimating viscosity of individual substrate-deposited particles from measurements of their height-to-width ratios

Airborne particles alter the radiative forcing of climate and have further consequences on air visibility, atmospheric chemistry, and human health. Recent studies reported the existence of highly viscous semisolid and even solid amorphous organic aerosol (OA) particles. Particle viscosity has an impact on the heterogeneous chemistry, gas-particle partitioning, and ice nucleation properties. Consequently, variations in particle viscosity must be considered when predicting the atmospheric impact of OA. Here, in this work, we use scanning electron microscopy (SEM) and scanning transmission X-ray microscopy (STXM) to estimate the viscosity of individual particles deposited on substrates based on their characteristic height-to-width ratios, which are affected by changes in morphology upon deposition. The height-to-width ratios obtained from SEM and STXM exhibit a strong correlation, demonstrating that both imaging approaches can be applied separately for viscosity assessment of the substrate-deposited particles. While these metrics are largely qualitative, this method enables rapid assessment of particle viscosity ranges, distinguishing between semisolid (>10 10 Pa·s), viscous (10 4– 10 8 Pa·s), and liquid (10°–10 1 Pa·s) particles within ensembles of ambient particles collected for microscopy studies.

54 ENVIRONMENTAL SCIENCES↗