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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Reynolds stress tensor measurements using magnetic resonance velocimetry: expansion of the dynamic measurement range and analysis of systematic measurement errors

This study presents magnetic resonance velocimetry (MRV) Reynolds Stress measurements in a periodic hill channel with a hill Reynolds number of Re = 29,500. The velocity encoding scheme is based on the ICOSA6 method with six icosahedral encoding directions and multiple encoding values are measured to increase the dynamic range. The full Reynolds stress tensor is obtained from a voxel-wise three-dimensional Gaussian fit using the magnitude data of all acquisitions. The MRV results are compared to a wall-resolved large eddy simulation and laser Doppler velocimetry measurements conducted in the same channel. It is shown that the MRV Reynolds stress data have excellent precision and agree qualitatively with the reference data. However, there are apparent systematic deviations. One of the most prominent error contributions is the signal attenuation caused by higher orders of motion, which leads to an overestimation of the turbulence level. Another fundamental error is identified in the assumption that the turbulence is Gaussian distributed. With the presented reconstruction technique, the MRV data are fitted to a statistical model, and depending on the examined flow setup, the Gaussian model can lead to considerable errors. Possible ways of how to reduce all identified errors are presented. In summary, this technique enables Reynolds stress tensor measurements in complex internal flows with high dynamic range and excellent precision. However, several issues need to be resolved to make the turbulence quantification more accurate.

42 ENGINEERING↗
DOE OSTI2020

Machine learning a molecular Hamiltonian for predicting electron dynamics

We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density evolution, producing highly accurate results even when propagating 1,000 time steps beyond the training data. As a more rigorous test, we use the learned Hamiltonians to simulate electron dynamics in the presence of an applied electric field, extrapolating to a problem that is beyond the field-free training data. We find that the resulting electron dynamics predicted by our learned Hamiltonian are in close quantitative agreement with the ground truth. Our method relies on combining a reduced-dimensional, linear statistical model of the Hamiltonian with a time-discretization of the quantum Liouville equation within time-dependent Hartree Fock theory. In conclusion, we train the model using a least-squares solver, avoiding numerous, CPU-intensive optimization steps. For both field-free and field-on problems, we quantify training and propagation errors, highlighting areas for future development.

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

Cross-sections for 43 Sc, 44 m Sc, and 44 g Sc from two heavy ion reactions

Two different heavy ion reactions were used to produce 43 Sc (t$_{\frac12}$ = 3.891 h), 44g Sc (t$_{\frac12}$ = 4.042 h), and 44m Sc (t$_{\frac12}$ = 58.61 h) among other stable or long-lived chemically separable products. Production cross sections for 19 F + 27 Al and the reverse kinematic reaction 35 Cl + nat B were measured using an MC-SNICS ion source and the Notre Dame FN Tandem Accelerator. 19 F beams from 35 to 60 MeV were produced with beam currents between 40–80 pnA and 35 Cl beams were produced at six entrance energies with comparable beam currents. This work reports nuclear reaction cross sections 27 Al ( 19 F, x) 43 Sc, 27 Al ( 19 F, pn) 44g Sc, and 27 Al ( 19 F, pn) 44m Sc at six energies between 35 and 60 MeV lab energy. Cross sections within the same energy range were measured for 27 Al ( 19 F, 3pn) 42 K and 27 Al ( 19 F, 3p) 43 K. Comparative measurements were performed for the same compound nucleus produced from nat B( 35 Cl, x) 43 Sc, nat B( 35 Cl, pn) 44g Sc, and nat B( 35 Cl, pn) 44m Sc. The measured thin target cross sections show an overestimation by several statistical models for the scandium radioisotopes. This is corroborated by the measured thick target production rates for both entrance channels. This may be due to angular momentum effects of a heavy ion entrance channel compared to light-ion production, but additional work is required to understand this discrepancy. Finally, these measurements demonstrate that the medically useful 43 Sc, 44g Sc, and 44m Sc radioisotopes can be free of the long-lived contaminant 46 Sc without the use of enriched targets, using heavy ion beams and robust target materials.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

Measurement of gamma-induced reactions between 10 and 19 MeV on natural zinc with potential application to 67 Cu production

As part of a broader campaign to understand gamma-induced charged particle emission with multiple materials, the cross sections of the (γ, p), and (γ, α) reactions on a natural zinc target were measured. Here, these cross sections were measured experimentally using a kinematically-complete, event-by-event methodology, using monoenergetic gamma ray beams from the High Intensity Gamma Source (HIγS) facility, ranging from 10 to 19 MeV, to bombard a natural metallic zinc target in vacuum. The measured cross sections are compared with theoretical predictions using the statistical model approach, which is important for the use of such models in real-world applications such as the production of the 67 Cu theranostic via the 68 Zn(γ, p) reaction.

Gamma-induced reactions↗
DOE OSTI2021

Kinetic, metabolic, and statistical analytics: addressing metabolic transport limitations among organelles and microbial communities

Microbial organisms engage in a variety of metabolic interactions. A crucial part of these interactions is the exchange of molecules between different organelles, cells, and the environment. The main forces mediating this metabolic exchange are transporters. This transport can be difficult to measure experimentally because several transport mechanisms remain opaque. However, theoretical calculations about the inputs and outputs of cells via metabolic exchanges have enabled the successful inference of the workings of intra-organismal and inter-organismal systems. Kinetic, metabolic, and statistical modeling approaches in combination with omics data are enhancing our knowledge and understanding about metabolic exchange and mass resource allocation. Furthermore, this model-driven analytics approach can guide effective experimental design and yield new insights into biological function and control.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

An overview of visualization and visual analytics applications in water resources management

Recent advances in information, communication, and environmental monitoring technologies have increased the availability, spatiotemporal resolution, and quality of water-related data, thereby leading to the emergence of many innovative big data applications. Among these applications, visualization and visual analytics, also known as the visual computing techniques, empower the synergy of computational methods (e.g., machine learning and statistical models) with human reasoning to improve the understanding and solution toward complex science and engineering problems. These approaches are frequently integrated with geographic information systems and cyberinfrastructure to provide new opportunities and methods for enhancing water resources management. Here, we present a comprehensive review of recent hydroinformatics applications that employ visual computing techniques to (1) support complex data-driven research problems, and (2) support the communication and decision-makings in the water resources management sector. Then, we conduct a technical review of the state-of-the-art web-based visualization technologies and libraries to share our experiences on developing shareable, adaptive, and interactive visualizations and visual interfaces for water resources management applications. We close with a vision that applies the emerging visual computing technologies and paradigms to develop the next generation of hydroinformatics applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Indirectly probing the structural change in ion-irradiated Zr-Based metallic glasses from small scale mechanical tests

Ion irradiation was applied to tailor the structural heterogeneities in Zr-based metallic glasses at room temperature. Experimental methods of X-ray diffraction, nanoindentation, and micropillar compression were conducted to examine the irradiation effects on their structural and mechanical property changes. It is found that the irradiated materials retained amorphous structure after room-temperature Ni ion irradiation. The reduction of elastic modulus and hardness measured by nanoindentation indicated the irradiation-induced mechanical degradation. A unified statistic model was employed to quantitatively predict the density and strength of irradiation defects, although their specific structural and physical nature is not explicitly included in this model. The transition of non-intersecting shear bands to multiple intersecting shear bands was observed on compression tests of irradiated micropillars with the increase of irradiation dose. Furthermore, the analysis of the displacement excursion of micropillar compression tests indicated a different deformation mode from the unirradiated state. These results from nanoindentation pop-in and micro-pillar compression tests suggested that irradiation eventually leads to a new state with different types and characteristics of structural heterogeneities from violent displacement cascades and non-equilibrium energy deposition/dissipation processes, which also proves ion irradiation as an effective method to tune the structure and mechanical properties of metallic glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hydrogen and deuterium permeation in Hastelloy N

Hastelloy N was chosen as the fluoride salt-contacting structural material for the Molten Salt Reactor Experiment due to its excellent compatibility with the fuel salt FLiBe. FLiBe is currently investigated for several advanced fusion and fission reactor concepts where tritium generation in the FLiBe is anticipated. Knowledge of hydrogen transport properties through Hastelloy N is important to understand how tritium would permeate through this material and result in an unintentional release. In this study, the hydrogen and deuterium permeability, diffusivity, and solubility were measured from 500 to 700 °C at a primary-side pressure of 10 kPa in a well-characterized sample of Hastelloy N. The prepared polycrystalline Hastelloy N had C and O impurities present on the surface. These impurities were investigated using Auger Emission Spectroscopy and Ar depth profiling. Here, the adventitious C was removed upon the first Ar sputter cycle whereas O persisted deeper into the sample. For permeation experiments, applied deuterium pressures ranged from 13 Pa to 100 kPa and deuterium transport remained in the diffusion-limited regime (J ∝ P 0.5 ) throughout the pressure range examined. Two methods are employed to measure the effective hydrogen and deuterium diffusivity: rise and decline. The decline method produced improved statistical model fits for calculating the effective diffusion coefficient compared to the rise method. The resultant transport properties compared well to published values for other nickel alloys.

08 HYDROGEN↗
DOE OSTI2023

Novel ammonia recovery from anaerobic digestion by integrating biogas stripping and gypsum absorption

Recovering ammonia from anaerobic digestion (AD) effluent offers the opportunity to produce a renewablefertilizer and reduce environmental impact. A novel process developed for such an application was evaluatedduring this study. The feature of the process is integrating biogas stripping and gypsum (CaSO 4 •2H 2 O) absorption. The result revealed that the lower CO 2 content and the absorption temperature contributed the higherefficiency of ammonia recovery. The gypsum solution recovered around 95% of the stripped ammonia when thestripping gas contained 10% CO 2 and it rose to 100% when the gas contained more than 30% CO 2 . Furthermore,a statistical model and genetic algorithm were applied to estimate the total ammonia recovery and optimize theoperating parameters. The experimental and modeling results indicated that integrating biogas stripping withgypsum absorption can effectively harvest ammonia nitrogen and reduce CO 2 emissions while producing(NH 4 ) 2 SO 4 fertilizer from AD effluent.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

A flexible class of priors for orthonormal matrices with basis function-specific structure

Statistical modeling of high-dimensional matrix-valued data motivates the use of a low-rank representation that simultaneously summarizes key characteristics of the data and enables dimension reduction. Low-rank representations commonly factor the original data into the product of orthonormal basis functions and weights, where each basis function represents an independent feature of the data. However, the basis functions in these factorizations are typically computed using algorithmic methods that cannot quantify uncertainty or account for basis function correlation structure a priori. While there exist Bayesian methods that allow for a common correlation structure across basis functions, empirical examples motivate the need for basis function-specific dependence structure. We propose a prior distribution for orthonormal matrices that can explicitly model basis function-specific structure. The prior is used within a general probabilistic model for singular value decomposition to conduct posterior inference on the basis functions while accounting for measurement error and fixed effects. We discuss how the prior specification can be used for various scenarios and demonstrate favorable model properties through synthetic data examples. Finally, we apply our method to two-meter air temperature data from the Pacific Northwest, enhancing our understanding of the Earth system’s internal variability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Elasto-viscoplastic fast Fourier transform modeling framework for assessing microstructural effects on stress intensity factors characterizing fracture toughness

A large-strain elasto-viscoplastic fast Fourier transform (LS-EVPFFT) model with non-periodic (NP) velocity-based boundary conditions is adapted to simulate the sensitivity of stress intensity factors on microstructure for 304L stainless steel. The material was characterized via electron backscattered diffraction (EBSD) serial-sectioning to obtain a measured 3-D microstructural cell to perform simulations. The NP-LS-EVPFFT model, including the simulation setup and boundary conditions, was verified using a crystal plasticity finite element (CPFE) model. To this end, the generation of meshes of notched specimens was developed, which involved creating Python scripts for mesh “cutting” in Abaqus, and Sculpt scripts in Cubit for meshing of the measured microstructural cell processed with DREAM.3D. The complexity of the mesh preparation highlighted the advantages of the FFT-based model, which circumvents the mesh generation process. Given the efficiency of the FFT-based model, statistical distribution of stress intensity factors in function of crystal orientation at the crack tip, grain structure, and crystallographic texture surrounding the crack tip were predicted. Further, the distributions reveal about 10% variation of stress intensity factors with microstructure with the most significant sensitivity found to be the crystal orientation at the crack tip. The methodology developed in this work is discussed as a practical simulation tool for predicting the sensitivity of stress intensity factors on microstructural variability in metallic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Best practices in NMR metabolomics: Current state

A literature survey was conducted to identify current practices used by NMR metabolomics investigators when conducting and reporting their metabolomics studies. A total of 463 papers from 2020 and 80 papers from 2010 were selected from PubMed and were manually analyzed by a team of investigators to assess the extent and completeness of the experimental procedures and protocols reported. A significant number of the papers did not report on essential experimental details, incompletely stated which statistical methods were used, improperly applied supervised multivariate statistical analyses, or lacked validation of statistical models. A large diversity of protocols and software were identified, which suggests a lack of consensus and a relatively limited use of commonly agreed upon standards for conducting and reporting NMR metabolomics studies. In conclusion, the overall intent of the survey is to inform and encourage the NMR metabolomics community to develop and adopt best-practices for the field.

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

Delineating the Effects of Counterions on the Structural and Vibrational Properties of U(IV) Lindqvist Polyoxometalate Complexes

Herein we conducted a full investigation into the fundamental structural and vibrational properties of uranium(IV) Peacock−Weakley-type lacunary Lindqvist (W 10 ) polyoxometalate (POM) complexes. We recently demonstrated the importance of the secondary lattice elements in tuning the distortion of the D 4d symmetry in W 10 POM complexes, and here, we synthesized eight UW 10 complexes with different alkali metal counterions and evaluated how the composition and packing of counterion species affected complex structural and vibrational properties. Single-crystal X-ray diffraction analysis on complexes 1−8 revealed changes in structural distortion parameters as a function of differences in counterion configurations, while far-infrared and Raman spectra for 1−8 also demonstrated that vibrational mode frequencies were sensitive to changes in counterion composition and packing. To more effectively compare different counterion configurations, we developed counterion effective ionic radius (eIR) as a new structural parameter, and comparisons between structural distortion parameters and eIR values strongly suggested that modulation by the secondary lattice elements can affect structural and vibrational manifolds within POM complexes. Partial least squares (PLS) analysis was used to quantitatively evaluate correlations observed within this investigation, and PLS statistical models showed a strong correlation between counterion eIR and both structural distortion parameters and vibrational mode frequencies.

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

Threshold Collision-Induced Dissociation of Hydrated Thorium(IV) Trihydroxide Cation: Experimental and Theoretical Investigation of the Binding Energies for Th(OH) 3 + (H 2 O) n Complexes ( n = 1–4)

Threshold collision-induced dissociation of Th(OH) 3 + (H 2 O) n Complexes ( n = 1–4) with xenon was performed using a guided ion beam tandem mass spectrometer. The primary dissociation pathway for all complexes is a loss of a single water molecule followed by the sequential loss of additional water molecules at higher collision energies. Here, the data were analyzed using a statistical model after accounting for lifetime effects and reactant internal and kinetic energy distributions to obtain 0 K bond dissociation energies (BDEs). These were also converted using rigid rotor/harmonic oscillator approximations to yield thermodynamic values at room temperature. The 0 K BDEs of H 2 O ligands to Th(OH) 3 + (IV) are experimentally determined for the first time as 106 ± 6, 89 ± 6, 76 ± 4, and 51 ± 4 kJ/mol for the first, second, third, and fourth water ligand added. These values agree reasonably well with values calculated at the B3LYP, B3PW91, and PBE0 levels of theory with aug-cc-pVQZ basis sets, whereas B3LYP-GD3BJ, MP2, and CCSD(T) single point energies with (without) counterpoise corrections systematically overestimate the bond energies by about 15 (20), 19 (25), and (18) kJ/mol, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Understanding kinetics of defect annihilation in chemoepitaxy-directed self-assembly.

Directed self-assembly (DSA) of block copolymers (BCP) has attracted considerable interest from the semiconductor industry because it can achieve semiconductor-relevant structures with a relatively simple process and low cost. However, the self-assembling structures can become kinetically trapped into defective states, which greatly impedes the implementation of DSA in high-volume manufacturing. Understanding the kinetics of defect annihilation is crucial to optimizing the process and eventually eliminating defects in DSA. Such kinetic experiments, however, are not commonly available in academic laboratories. To address this challenge, we perform a kinetic study of chemoepitaxy DSA in a 300 mm wafer fab, where the complete defectivity information at various annealing conditions can be readily captured. Through extensive statistical analysis, we reveal the statistical model of defect annihilation in DSA for the first time. The annihilation kinetics can be well described by a power law model, indicating that all dislocations can be removed by sufficiently long annealing time. We further develop image analysis algorithms to analyze the distribution of dislocation size and configurations and discover that the distribution stays relatively constant over time. The defect distribution is determined by the role of the guiding stripe, which is found to stabilize the defects. Although this study is based on polystyrene-b-poly(methyl methacrylate) (PS-b-PMMA), we anticipate that these findings can be readily applied to other BCP platforms as well.

block copolymer↗
DOE OSTI2025

Heterogeneous and Framework-Bound Copper Species Contribute to Catalytic Partial Methane Oxidation in Cu–Chabazite Zeolites

The relationship between continuous partial methane oxidation (PMO) rates and Cu site speciation in Cu-CHA zeolite catalysts is explored through differential rate measurements across a series of samples of varying compositions combined with density functional theory, first-principles thermodynamics, and statistical models that characterize Cu speciation. Under continuous PMO conditions (573 K, 0.07 kPa O 2 , 3 kPa H 2 O), Cu ions are shown to anchor to the CHA framework in both monomeric (Z 2 Cu and Z 2 CuH 2 O) and dimeric (O- and OH-bridged Cu) forms that are sensitive to the identity of the local framework anchoring site. Consequently, across the studied compositional range, Cu-CHA catalysts are predicted to contain a mixture of monomeric and dimeric Cu sites. Cu-normalized CH 3 OH formation rates extrapolated to zero conversion reflect contributions from multiple site types. Predicted CH 3 OH formation rates indicate that the Cu site reactivity toward CH 4 is influenced by zeolite composition and is likely limited by the reduction half-cycle.

03 NATURAL GAS↗
DOE OSTI2022

Data Science-Driven Analysis of Substrate-Permissive Diketopiperazine Reverse Prenyltransferase NotF: Applications in Protein Engineering and Cascade Biocatalytic Synthesis of (-)-Eurotiumin A

Prenyltransfer is an early-stage carbon-hydrogen bond (C-H) functionalization prevalent in the biosynthesis of a diverse array of biologically active bacterial, fungal, plant, and metazoan diketopiperazine (DKP) alkaloids. Toward the development of a unified strategy for biocatalytic construction of prenylated DKP indole alkaloids, we sought to identify and characterize a substrate-permissive C2 reverse prenyltransferase (PT). As the first tailoring event within the biosynthesis of cytotoxic notoamide metabolites, PT NotF catalyzes C2 reverse prenyltransfer of brevianamide F. Solving a crystal structure of NotF (in complex with native substrate and prenyl donor mimic dimethylallyl S-thiolodiphosphate (DMSPP)) revealed a large, solvent-exposed active site, intimating NotF may possess a significantly broad substrate scope. To assess the substrate selectivity of NotF, we synthesized a panel of 30 sterically and electronically differentiated tryptophanyl DKPs, the majority of which were selectively prenylated by NotF in synthetically useful conversions (2 to > 99%). Quantitative representation of this substrate library and development of a descriptive statistical model provided insight into the molecular origins of NotF's substrate promiscuity. This approach enabled the identification of key substrate descriptors (electrophilicity, size, and flexibility) that govern the rate of NotF-catalyzed prenyltransfer, and the development of an "induced fit docking (IFD)-guided" engineering strategy for improved turnover of our largest substrates. We further demonstrated the utility of NotF in tandem with oxidative cyclization using flavin monooxygenase, BvnB. This one-pot, in vitro biocatalytic cascade enabled the first chemoenzymatic synthesis of the marine fungal natural product, (-)-eurotiumin A, in three steps and 60% overall yield.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗