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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Regional patterns in hydrologic response, a new three-component metric for hydrograph analysis and implications for ecohydrology, Northwest Volcanic Aquifer Study Area, USA

Spatial patterns of hydrologic response were examined for the Northwest Volcanic Aquifer Study Area (NVASA). The utility of established hydrograph-separation methods for assessing hydrologic response in permeable volcanic terranes was assessed and a new three-component metric for hydrograph analysis was developed. The new metric, which partitions streamflow into subcomponents defined by the timescales of hydrologic response (e.g., fast-runoff, intermediate-interflow and slow-baseflow), was used to gain a fundamental understanding of the regional hydrology, investigate sub-regional differences, influencing factors, and ecohydrological implications. The combined effects of NVASA’s physiography, climate and geology create a strongly coupled surface-groundwater system that produces copious baseflow and limited quantities of runoff and interflow. Patterns of hydrologic response are influenced by the type and rate of precipitation and permeability of the underlying geology. Under variable precipitation conditions the hydrologic response of volcanic terranes with similar permeability and subsurface-storage capacity can be significantly different. From a water management and ecohydrology perspective, understanding regional patterns of hydrologic response and sub-regional differences is fundamental. Results indicate that minimum-flow methods provide the most conservative estimate of baseflow and may be the most robust for filtering out snowmelt bias in baseflow estimates. Baseflow contributes ~75% of the perennial streamflow across the NVASA and represents a critical component of the regional water supply that provides critical cold-water habitat.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

ROSE: A reduced-order scattering emulator for optical models

A new generation of phenomenological optical potentials requires robust calibration and uncertainty quantification, motivating the use of Bayesian statistical methods. These Bayesian methods usually require calculating observables for thousands or even millions of parameter sets, making fast and accurate emulators highly desirable or even essential. Emulating scattering across different energies or with interactions such as optical potentials is challenging because of the nonaffine parameter dependence, meaning the parameters do not all factorize from individual operators. Here we introduce and demonstrate the reduced-order scattering emulator ( ROSE ) framework, a reduced basis emulator that can handle nonaffine problems. ROSE is fully extensible and works within the publicly available band framework software suite for calibration, model mixing, and experimental design. As a demonstration problem, we use ROSE to calibrate a realistic nucleon-target scattering model through the calculation of elastic cross sections. This problem shows the practical value of the ROSE framework for Bayesian uncertainty quantification with controlled trade-offs between emulator speed and accuracy as compared to high-fidelity solvers. Finally, planned extensions of ROSE are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Monte-Carlo Neutrino Transport in Neutron Star Merger Simulations

Gravitational waves and electromagnetic signals from merging neutron star binaries provide valuable information about the the properties of dense matter, the formation of heavy elements, and high-energy astrophysics. To fully leverage observations of these systems, we need numerical simulations that provide reliable predictions for the properties of the matter unbound in these mergers. An important limitation of current simulations is the use of approximate methods for neutrino transport that do not converge to a solution of the transport equations as numerical resolution increases, and thus have errors that are impossible to quantify. Here, we report on a first simulation of a binary neutron star merger that directly solves the transport equations using Monte-Carlo techniques. We demonstrate that a computationally cheap Monte-Carlo transport can be implemented without ill effects from sampling noise. We apply Monte-Carlo transport to an unequal mass neutron star binary merger up to 5ms past merger, and report on the properties of the matter and neutrino outflows. Finally, we compare our results to the output of our best approximate `M1' transport scheme, demonstrating that an M1 scheme that carefully approximates the neutrino energy spectrum only leads to ~10% uncertainty in the composition and velocity of the ejecta, and ~20% uncertainty in the electron (anti)neutrino luminosities and energies. Here, the most significant disagreement found between M1 and Monte-Carlo results is a factor of ~2 difference in the luminosity of heavy-lepton neutrinos.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Ligand‐Induced Crystallization Control in MAPbBr 3 Hybrid Perovskites for High Quality Nanostructured Films

AbstractControlling the formation of hybrid perovskite thin films is crucial in obtaining high‐performance optoelectronic devices, since factors like morphology and film thickness have a profound impact on a film's functionality. For light‐emitting applications grain sizes in the sub‐micrometer‐range have previously shown enhanced brightness. It is therefore crucial to develop simple, yet reliable methods to produce such films. Here, a solution‐based synthesis protocol for the on‐substrate formation of MAPbBr3 (MA = methylammonium) nanostructures by adding the bifunctional rac‐3‐aminobutyric acid to the precursor solution is reported. This synthesis route improves key optical properties such as photoluminescence quantum yields and life times of excited states by inducing a controlled slow‐down of the film formation and suppressing agglomeration effects. In situ spectroscopy reveals a delayed and slowed down crystallization process, which achieves synthesis of perovskite structures with much reduced defect densities. Further, aggregation can be controlled by the amount of amino acid added and adjusting the synthesis protocol allows to produce cubic crystallites with targeted size from nanometer to micrometer scales. The nanocrystalline MAPbBr3 samples show enhanced amplified spontaneous emission (ASE) intensities, reduced ASE thresholds and purer ASE signals, compared to pristine films, even under intense optical driving, making them promising structures for lasing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2024

Key Experimental Considerations When Evaluating Functional Ionic Liquids for Combined Capture and Electrochemical Conversion of CO 2

Ionic liquids (ILs) are considered functional electrolytes for the electrocatalytic reduction of CO 2 (ECO 2 R) due to their role in the double-layer structure formation and increased CO 2 availability at the electrode surface, which reduces the voltage requirement. However, not all ILs are the same, considering the purity and degree of the functionality of the IL. Further, there are critical experimental factors that impact the evaluation of ILs for ECO 2 R including the reference electrode, working electrode construction, cosolvent selection, cell geometry, and whether the electrochemical cell is a single compartment or a divided cell. Here, we describe improved synthesis methods of imidazolium cyanopyrrolide IL for electrochemical studies in consideration of precursor composition and reaction time. We explored how IL with cosolvents (i.e. acetonitrile, dimethylformamide, dimethyl sulfoxide, propylene carbonate, and n-methyl-2-pyrrolidone) affects conductivity, CO 2 mass transport, and ECO 2 R activation overpotential together with the effects of electrode materials (Sn, Ag, Au, and glassy carbon). Acetonitrile was found to be the best solvent for lowering the onset potential and increasing the catalytic current density for the production of CO owing to the enhanced ion mobility in combination with the silver electrode. Further, the ECO 2 R activity of molecular catalysts Ni(cyclam)Cl 2 and iron tetraphenylsulfonato porphyrin (FeTPPS) on the carbon cloth electrode maintained high Faradaic efficiencies for CO in the presence of the IL. This study presents best practices for examining nontraditional multifunctional electrolytes amenable to integrated CO 2 capture and conversion technologies for homogeneous and heterogeneous ECO 2 R.

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

Integration of Yeast Episomal/Integrative Plasmid Causes Genotypic and Phenotypic Diversity and Improved Sesquiterpene Production in Metabolically Engineered Saccharomyces cerevisiae

The variability in phenotypic outcomes among biological replicates in engineered microbial factories presents a captivating mystery. Establishing the association between phenotypic variability and genetic drivers is important to solve this intricate puzzle. Here, we applied a previously developed auxin-inducible depletion of hexokinase 2 as a metabolic engineering strategy for improved nerolidol production in Saccharomyces cerevisiae, and biological replicates exhibit a dichotomy in nerolidol production of either 3.5 or 2.5 g L –1 nerolidol. Harnessing Oxford Nanopore’s long-read genomic sequencing, we reveal a potential genetic cause—the chromosome integration of a 2μ sequence-based yeast episomal plasmid, encoding the expression cassettes for nerolidol synthetic enzymes. This finding was reinforced through chromosome integration revalidation, engineering nerolidol and valencene production strains, and generating a diverse pool of yeast clones, each uniquely fingerprinted by gene copy numbers, plasmid integrations, other genomic rearrangements, protein expression levels, growth rate, and target product productivities. Τhe best clone in two strains produced 3.5 g L –1 nerolidol and ~0.96 g L –1 valencene. Comparable genotypic and phenotypic variations were also generated through the integration of a yeast integrative plasmid lacking 2μ sequences. Our work shows that multiple factors, including plasmid integration status, subchromosomal location, gene copy number, sesquiterpene synthase expression level, and genome rearrangement, together play a complicated determinant role on the productivities of sesquiterpene product. Integration of yeast episomal/integrative plasmids may be used as a versatile method for increasing the diversity and optimizing the efficiency of yeast cell factories, thereby uncovering metabolic control mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Hydro-scaling of direct-drive cylindrical implosions at the OMEGA and the National Ignition Facility

Deceleration-phase Rayleigh–Taylor instability (RTI) growth during inertial confinement fusion capsule implosions significantly affects the performance as it mixes cold ablator material into the fuel. Precise measurements of such instability growth are essential for both validating the existing simulation codes and improving our predictive capability. RTI measurements on the inner surface of a spherical shell are limited and are often inferred indirectly at limited convergence. In contrast, cylindrical implosions allow for direct diagnostic access to the converging interface by imaging down the cylinder axis while retaining the effects of convergence. We have performed direct-drive cylindrical implosion experiments at both the OMEGA and the NIF laser facilities using scaled targets. RTI growth is demonstrated to be scale-invariant between the cylindrical targets at OMEGA and similar targets at the NIF, which are scaled up by a factor of three in the radial dimension. Single-mode (m = 0) instability growth factors of ~14 are measured at a convergence ratio (CR) ~ 2.5 with nearly identical mode growth at both scales. The measurements are in agreement with xRAGE radiation-hydrodynamics simulations. In addition, we have developed the Bayesian-inference-engine method to account for the variations in the target alignment, magnification, and the parallax effect in the measurement, allowing a more precise comparison between the experimental data and the simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Ab initio study of ${(\nu_\ell,\ell^-)}$ and ${(\overline{\nu}_\ell,\ell^+)}$ inclusive scattering in $^{12}\hbox{C}$: confronting the MiniBooNE and $\hbox{T2K CCQE}$ data

We carry out an ab initio calculation of the neutrino flux-folded inclusive cross sections, measured on $^{12}$C by the MiniBooNE and T2K collaborations in the charged-current quasielastic regime. The calculation is based on realistic two- and three-nucleon interactions, and on a realistic nuclear electroweak current with one-and two-nucleon terms that are constructed consistently with these interactions and reproduce low-energy electroweak transitions. Numerically exact quantum Monte Carlo methods are utilized to compute the nuclear weak response functions, by fully retaining many-body correlations in the initial and final states and interference effects between one- and two-body current contributions. We employ a nucleon axial form factor of the dipole form with $\Lambda_A = 1.0$ or $1.15$ GeV, the latter more in line with a very recent lattice QCD determination. The calculated cross sections are found to be in good agreement with the neutrino data of MiniBooNE and T2K, and antineutrino MiniBooNE data, yielding a consistent picture of nuclei and their electroweak properties across a wide regime of energy and momenta.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

In situ high-temperature X-ray diffraction study of Sc-doped titanium oxide nanocrystallites

Titanium dioxide is an inexpensive wide-gap highly ionic semiconductor with striking photocatalytic capabilities in several heterogeneous photoredox reactions. A small crystal size is desirable to maximize the surface area, since photocatalytic reactions occur at the surface of a photocatalyst. Presented in this work are the synthesis and microstructural characterization of 4 at.% Sc-doped TiO 2 (4SDT) prepared by water-based co-precipitation. The crystal structure of 4SDT was examined via in situ high-temperature powder X-ray diffraction experiments from 25 to 1200°C. Rietveld analysis revealed single-phase anatase up to 875°C, while at 900°C the anatase-to-rutile phase transformation occurred and at higher temperatures additional reflections of Sc-rich phases (Sc 2 TiO 5 from 975°C and Ti 3 Sc 4 O 12 or Sc 2 O 3 at 1200°C) were observed. Debye function analysis (DFA) was applied to model the total scattering pattern directly in reciprocal space, allowing the reconstruction of Ti vacancies. Both Rietveld and DFA methods were applied to estimate the nanocrystallite size and shape with consistent growth in crystallite size with temperature: an ellipsoid shape with equatorial ~4.7 nm / axial (001) ~6.9 nm at 25°C to equatorial ~27.9 nm / axial (001) ~39.6 nm at 900°C refined by Rietveld analysis, versus a cylinder shape with D a , b = 4.3 nm and size dispersion σ ab = 1.5 nm, L c = 4.9 nm and σ c = 2.3 nm at 25°C to D a , b = 21.4 nm, σ ab = 8.3 nm, L c = 23.9 and σ c = 10.9 nm at 900°C estimated by DFA. The microstructural changes obtained by Rietveld and DFA methods were supported by high-resolution transmission electron microscopy image analysis, as well as by the less direct nitrogen sorption techniques that provide information on the size of non-agglomerated and dense particles. The Ti site-occupancy factor showed a linear increase from 0.6–0.8 at 25°C to unity at 900°C for anatase, and from ~0.7 at 900°C to unity at 1200°C for rutile, via Rietveld analysis and DFA.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental Analysis of the Effects of Simulator Complexity on Human Performance

Human Reliability Analysis predicts accidents caused by human errors and is an important factor in Probabilistic Safety Assessment that comprehensively evaluates the safety of nuclear power plants. This study compares and analyzes the human performance of nuclear power plant operators according to the simulator complexity as part of the HRA data collection support method development project conducted by Idaho National Laboratory. This experiment was conducted by setting two types of simulators and scenarios as independent variables. The data collected by conducting the experiments in two different simulators were analyzed using an analysis of variance test and a correlation analysis, and four human performance charts were derived.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Approach and Model Used to Represent a Timeline Analysis for Security Design Enhancements

Next-generation reactors will be able to use risk to inform and performance base the licensing of many aspects of the reactor, facility, and site design, including attributes of physical security. There are several factors related to security, including site topography, reactor design, and physical protection system components, to consider when designing the physical protection system into the overall facility design and plan of operation. With the versatility of advanced reactors, especially micro reactors, methods are needed to simplify and quickly evaluate potential timelines for designing a site configuration. This report describes an approach to generate qualitative and quantitative insights using a risk-informed simulation. The modeling process is described in detail, focusing on three aspects: (1) the facility mission time (the time required to control the plant until safe), (2) the attacker timeline (the time to potential sabotage), and (3) the response timeline (the time to counter the facility attack). The modeling capabilities also are extended to include facility physical phenomena such as thermal-hydraulics and heat transfer to capture realistic representation of dynamic changes to a facility. While the plant models and examples are hypothetical and do not represent a real facility, these modeling approaches could be used for future security-by-design engineering in advanced reactors. The outputs and insights from the modeling approach may be used to modify and optimize the security posture of a facility by efficiently making modifications to the model and seeing the overall impact from the modification. Lastly, use of the approach described in this report can also provide the technical basis for a physical protection program, describing how the facility and security strategy will cope with off-normal events.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

A general mechanistic framework for cross-scale understanding of hot spots and hot moments in carbon and water fluxes

Semi-arid ecosystems, like those in the American Southwest, exert a massive impact on the interannual variability of carbon and water cycling. Unfortunately, these carbon and water fluxes are notoriously difficult to predict due to their high spatial and temporal variability, which is poorly captured by the current generation of vegetation models. Indeed, this region is exemplified by the ‘hot spots and hot moments’ concept, which states that small areas in space (‘hot spots’) and transient moments in time (‘hot moments’) exert an outsized influence on biogeochemical cycling. However, the factors that regulate these pulses in biogeochemical activity are unknown, as is their variability across space and time. These uncertainties severely limit efforts to better represent hot spots and hot moments in models. Here, we seek to develop a generalized method for detecting and quantifying the importance of hot spots and hot moments from individual plant to regional scales. Underpinning this method is our recently developed statistical approach for identifying hot spots and hot moments. By applying this method to semi-continuous measurements of plant water status, a depth profile of soil water potential, and ecosystem fluxes via eddy covariance, we will track the fate of water through the soil-plant-atmosphere continuum and identify the mechanistic drivers of these transient pulses in biogeochemical activity. Then, we will expand this approach across a broad network of Ameriflux towers, and apply a machine learning approach that will allow us to upscale measurements of hot spots and hot moments across the American Southwest and quantify their impact on carbon and water cycles. These products will allow us to identify hot spots and hot moments across spatio-temporal scales and will serve as crucial data sources for validating a new generation of models that can better capture highly dynamic carbon and water fluxes. The proposed method will be easily transferable across biomes and will serve as a framework for future research on hot spots and hot moments across the plant ecophysiology, biometeorology, and vegetation modeling communities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Initial Uncertainty Analysis of Carbon Tetrachloride Contamination and Remediation in the Ringold A and Lower Mud Units at the Central Plateau

The long-term effectiveness of groundwater cleanup at the Hanford Site Central Plateau depends on predictive models that can capture key uncertainties in contaminant fate and transport. Carbon tetrachloride (CCl 4 ), a persistent and toxic compound, presents particular challenges due to variability in degradation rates, uncertainty in initial plume distribution, and subsurface heterogeneity. These uncertainties directly influence plume persistence, migration pathways, and remedy performance, and thus must be systematically evaluated to support long-term remediation planning. To address these gaps, a large-scale Monte Carlo analysis was conducted using the Plateau to River (P2R) model framework. The modeling approach parameterized three primary uncertainty factors: (1) degradation rate, (2) initial plume distribution, and (3) hydraulic conductivity. Degradation was represented as a first-order process, with half-lives ranging from 70 to 700 years. Initial plume distributions were created using a geostatistical simulation method (sgsim), which generates many equally plausible versions of how contaminants might be distributed underground. From this, 100 different scenarios were mapped onto the P2R grid. Variability in hydraulic conductivity was represented in a similar way, with 100 scenarios each for the Ringold Lower Mud and Ringold A units (layers 6 and 7), based on fitted exponential variograms and conditioned to well data. In total, more than 1000 realizations were simulated to assess plume behavior under uncertainty. Results demonstrate that degradation kinetics exert the strongest control over plume persistence: Shorter half-lives produced rapid mass reduction, while longer half-lives yielded persistent plumes with limited attenuation. A nonlinear response was observed, with steep mass reductions at half-lives greater than 200 years and near-linear declines beyond this threshold, reflecting interactions between degradation and pumping. The initial plume distribution strongly influenced early transport patterns, with broader sources generating larger plume footprints, although pump-and-treat operations constrained plume migration to managed areas. By comparison, hydraulic conductivity variability in the Ringold units had only a secondary influence, modifying spreading behavior without altering the dominant migration pathways governed by source configuration and hydraulic controls. Overall, the analysis highlights that uncertainty in degradation rate and initial plume configuration are the primary drivers of variability in plume predictions, while conductivity heterogeneity plays a limited role. These findings underscore the need for improved site-specific data on degradation processes and source characterization to enhance the reliability of long-term performance assessments and to better inform remedial decision-making at the Central Plateau.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Connecting Risk and Resilience for a Power System Using the Portland Hills Fault Case Study

Active seismic faults in the Pacific Northwest area have encouraged electric utilities in the region to deeply contemplate and proactively intervene to support grid resilience. To further this effort this research introduces Monte Carlo (MC)-based power system modeling as a means to inform the Performance Based Earthquake Engineering method and simulates 100,000 sample earthquakes of a 6.8 magnitude (M6.8) Portland Hills Fault (PHF) scenario in the Portland General Electric (PGE) service territory as a proof of concept. This paper also proposes the resilience metric Seismic Load Recovery Factor (SLRF) to quantify the recovery of a downed power system and thus can be used to quantify earthquake economic risk. Using MC results, the SLRF was evaluated to be 19.7 h and the expected economic consequence cost of a M6.8 PHF event was found to be $\$180$ million with an annualized risk of $\$90,000$ given the event’s 1 in 2000 year probability of occurrence. The MC results also identified the eight most consequential substations in the PGE system—i.e., those that contributed to maximum load loss. This paper concludes that retrofitting these substations reduced the expected consequence cost of a M6.8 PHF event to $117 million.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

A Compound Poisson Generator Approach to Point-source Inference in Astrophysics

Abstract The identification and description of point sources is one of the oldest problems in astronomy, yet even today the correct statistical treatment for point sources remains one of the field’s hardest problems. For dim or crowded sources, likelihood-based inference methods are required to estimate the uncertainty on the characteristics of the source population. In this work, a new parametric likelihood is constructed for this problem using compound Poisson generator (CPG) functionals that incorporate instrumental effects from first principles. We demonstrate that the CPG approach exhibits a number of advantages over non-Poissonian template fitting (NPTF)—an existing method—in a series of test scenarios in the context of X-ray astronomy. These demonstrations show that the effect of the point-spread function, effective area, and choice of point-source spatial distribution cannot, generally, be factorized as they are in NPTF, while the new CPG construction is validated in these scenarios. Separately, an examination of the diffuse-flux emission limit is used to show that most simple choices of priors on the standard parameterization of the population model can result in unexpected biases: when a model comprising both a point-source population and diffuse component is applied to this limit, nearly all observed flux will be assigned to either the population or to the diffuse component. A new parameterization is presented for these priors that properly estimates the uncertainties in this limit. In this choice of priors, CPG correctly identifies that the fraction of flux assigned to the population model cannot be constrained by the data.

79 ASTRONOMY AND ASTROPHYSICS↗