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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Multimodal Chemical Imaging for Linking Adhesion with Local Chemistry in Agrochemical Multicomponent Polymeric Coatings

Seed coatings improve germination and offer higher crop yields through a blend of active ingredients (such as insecticides and fungicides), polymers, waxes, fillers, and pigments. To reach their full potential, fundamental formulation challenges bridging structure and function need to be addressed. In some instances, during industrial-volume packing and transportation, coated seeds do not flow well through elevators, conveyers, and applicators, which may reduce yield and add cost. In this work, we illustrate a combinatorial chemical imaging approach to study seed coatings at the microscale to link chemical and physical properties responsible for low seed flowability. The local chemical composition was examined using time-of-flight secondary ion mass spectrometry (ToF-SIMS) and at comparable length scales, the local adhesive properties were examined using atomic force microscopy (AFM) force volume mapping. The link between the chemical and the adhesive properties was established by non-negative matrix factorization (NMF). The correlative multimodal imaging approach developed here utilizing AFM force volume mapping, ToF-SIMS chemical mapping, and data analytics offers a path for linking function with localized chemistry when investigating multicomponent soft material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Yielding and deformation behavior of the single crystal nickel-base superalloy PWA 1480

Interrupted tensile tests were conducted to fixed plastic strain levels in 100 ordered single crystals of the nickel based superalloy PWA 1480. Testing was done in the range of 20 to 1093 C, at strain rate of 0.5 and 50%/min. The yield strength was constant from 20 to 760 C, above which the strength dropped rapidly and became a stong function of strain rate. The high temperature data were represented very well by an Arrhenius type equation, which resulted in three distinct temperature regimes. The deformation substructures were grouped in the same three regimes, indicating that there was a fundamental relationship between the deformation mechanisms and activation energies. Models of the yielding process were considered, and it was found that no currently available model was fully applicable to this alloy. It was also demonstrated that the initial deformation mechanism (during yielding) was frequently different from that which would be inferred by examining specimens which were tested to failure.

Milligan, W. W., Jr.↗
NASA NTRS1987

Yielding and deformation behavior of the single crystal superalloy PWA 1480

Interrupted tensile tests were conducted to fixed plastic strain levels in 100 ordered single crystals of the nickel based superalloy PWA 1480. Testing was done in the range of 20 to 1093 C, at strain rate of 0.5 and 50 percent/min. The yield strength was constant from 20 to 760 C, above which the strength dropped rapidly and became a strong function of strain rate. The high temperature data were represented very well by an Arrhenius type equation, which resulted in three distinct temperature regimes. The deformation substructures were grouped in the same three regimes, indicating that there was a fundamental relationship between the deformation mechanisms and activation energies. Models of the yielding process were considered, and it was found that no currently available model was fully applicable to this alloy. It was also demonstrated that the initial deformation mechanism (during yielding) was frequently different from that which would be inferred by examining specimens which were tested to failure.

Milligan, Walter W.↗
DOE OSTI2018

Conditions for translation and scaling invariance of the neutron diffusion equation

Lie group methods are applied to the time-dependent, monoenergetic neutron diffusion equation in materials with spatial and time dependence. To accomplish this objective, the underlying 2nd order partial differential equation (PDE) is recast as an exterior differential system so as to leverage the isovector symmetry analysis approach. Some of the advantages of this method as compared to traditional symmetry analysis approaches are revealed through its use in the context of a 2nd order PDE. In this context, various material properties appearing in the mathematical model (e.g., a diffusion coefficient and macroscopic cross section data) are left as arbitrary functions of space and time. The symmetry analysis that follows is restricted to a search for translation and scaling symmetries; consequently the Lie derivative yields specific material conditions that must be satisfied in order to maintain the presence of these important similarity transformations. The principal outcome of this work is thus the determination of analytic material property functions that enable the presence of various translation and scaling symmetries within the time-dependent, monoenergetic neutron diffusion equation. The results of this exercise encapsulate and generalize many existing results already appearing in the literature. While the results contained in this work are primarily useful as phenomenological guides pertaining to the symmetry behavior of the neutron diffusion equation under certain assumptions, they may eventually be useful in the construction of exact solutions to the underlying mathematical model. Furthermore, the results of this work are also useful as a starting point or framework for future symmetry analysis studies pertaining to the neutron transport equation and its many surrogates.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Study of Cylindrical Polytropes with Cosmological Constant

In this paper, we study cylindrically symmetric perfect fluid distribution in the presence of cosmological constant satisfying two cases of polytropic equation of state. The corresponding structure equations are formulated and solved through numerical technique. The resulting polytropic models turn out to be physically viable as they satisfy all the energy conditions. Finally, we analyze the stability of polytropes by applying perturbations on matter variables via polytropic constant as well as polytropic index and construct the force distribution function. It is found that compact object is stable for feasible choice of perturbed polytropic constant in each case while the perturbation in polytropic index yields stable results only for the first case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A well-scaling natural orbital theory

Here, we introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the oneparticle density matrix.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Atomistic Investigation of Plastic Deformation and Dislocation Motion in Uranium Mononitride

Uranium mononitride (UN) is a promising advanced nuclear fuel due to its high thermal conductivity and high fissile density. However, many aspects of its mechanical behavior, particularly at reactor-relevant conditions, remain unclear. In this study, molecular dynamics (MD) simulations were employed to investigate the deformation behavior and dislocation motion in UN. We found that the Kocevski potential predicts the principal slip system as $\frac{1}{2}$ $\langle110\rangle${110}, aligning with experimental data. On the other hand, the Tseplyaev potential predicts slip to primarily occur on $\frac{1}{2}$ $\langle110\rangle${111}. MD simulations of stress–strain behavior were used to estimate the nanoindentation hardness, revealing that the Kocevski potential accurately predicts hardness even though it fails to model dynamic plasticity. Complete dislocation mobility functions have been fitted for the edge and screw dislocations in both the thermally activated and phonon-drag regimes. The 300 K linear mobility of the edge dislocation using the Tseplyaev potential was found to be 817 Pa -1 ·s -1 , whereas that of the screw dislocation using the Kocevski potential was found to be 4546 Pa -1 ·s -1 . At intermediate stresses, we observed that the subsonic steady-state motion of the edge dislocation in UN is intermittently interrupted by velocity jumps, reaching the average sound velocity. Finally, the threshold Schmid stress is calculated as 179–197 MPa, which gives an upper-limit estimate of the uniaxial yield stress of polycrystalline UN of 548–603 MPa. These findings, including the fitted dislocation mobility function, provide essential input for future plasticity and dislocation dynamics models of nuclear fuels.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomic Molybdenum for Synthesis of Ammonia with 50% Faradic Efficiency

The electrochemical dinitrogen (N 2 ) reduction reaction (NRR) under ambient conditions has gained significant interest as an environmentally friendly alternative to the traditional Haber–Bosch process for the synthesis of ammonia (NH 3 ). However, up to now, most of the reported NRR electrocatalysts with satisfactory catalytic activities have been hindered by the large overpotential in N 2 activation. The preparation of highly efficient Mo-based NRR electrocatalyst in acidic electrolytes under ambient conditions is demonstrated here, consisting of stabilized single Mo atoms anchored on holey nitrogen-doped graphene synthesized through a convenient potassium-salt-assisted activation method. At -0.05 V versus a reversible hydrogen electrode (RHE), an electrode consisting of the resultant electrocatalyst immobilized on carbon fiber paper can attain an exceptional Faradaic efficiency of 50.2% and a NH3 yield rate of 3.6 µg h -1 mg cat -1 with low overpotentials. Density functional theory calculations further unveil that compared to the original graphene without holes, the edge coordinated Mo atoms and the existence of vacancies on holey graphene lower the overpotential of N 2 reduction, thereby promoting the NRR catalytic activity. Finally, this work could provide new guidelines for future designs in single-atom catalysis that would be beneficial to ambient N 2 fixation, and replacement of classical synthesis processes that are very energy-intensive.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Inverse design of two-dimensional graphene/h-BN hybrids by a regressional and conditional GAN

Design of materials with desired properties is currently laborious and heavily relies on intuition of researchers through a trial-and-error process. To tackle this challenge, in this work we propose a novel regressional and conditional generative adversarial network (RCGAN) for inverse design of representative two-dimensional materials, the graphene and boron-nitride (BN) hybrids. RCGAN incorporates a supervised regressor network, thus overcoming the common technical barrier in the traditional unsupervised GANs, which cannot generate data when fed with continuous and quantitative labels. RCGAN can autonomously generate graphene/BN hybrids given any target bandgap values. These structures are distinguished from the ones used for training and exhibit high diversity for a given bandgap. Moreover, they exhibit high fidelity, yielding bandgaps within ~10% MAE F of the desired bandgaps as validated by density functional theory (DFT) calculations. Analysis by the principle component analysis (PCA) and modified locally linear embedding (MLLE) reveals that the generator has successfully generated structures following the statistical distribution of the real structures. It implies the possibility of the RCGAN in recognizing physical rules hidden in the high-dimensional data. The novel strategy for designing regressional GAN architecture together with the successful application to inverse design of materials would inspire further exploration in research fields beyond materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mechanical properties, strain hardening, and fracture behavior of ultrasonic additively manufactured Zircaloy-4 after low-temperature neutron irradiation

Ultrasonic additive manufacturing (UAM) is a solid-state, layer-by-layer advanced manufacturing process that has the potential to create custom spatially controlled composites with embedded wires and sensors for nuclear component manufacture. For this work, to assess the feasibility of using UAM for nuclear-relevant materials research, the technique was used to produce a 3.5-mm-thick Zircaloy-4 plate for irradiation testing. The UAM Zircaloy-4 specimens were irradiated in the High Flux Isotope Reactor at a target irradiation temperature of 117 °C to 2.9 displacements per atom (dpa) to assess differences in irradiation-hardening behavior as a function of alloy processing path. The UAM and reference baseplate (BP) materials increased in yield strength by 372±27 MPa and 346±21 MPa, respectively, and both suffered significant reductions in uniform and total elongation attributed to irradiation hardening at low-temperature. Although the materials had similar nanoscale defect structures, including nanoscale black dot/loop features and strain-induced dislocation channels, the UAM material’s processing-related defects resulted in accelerated strain localization and failure as demonstrated by lower post-irradiation uniform elongation of UAM specimens (0.5 %) compared to BP (1.5 %) material. The UAM material also showed considerable anisotropy in mechanical response due to crack propagation along weld boundaries, resulting in differences in strength & ductility when tested parallel and perpendicular to the prior UAM build orientation. Therefore, although the fundamental irradiation response of UAM-processed Zircaloy-4 was phenomenologically comparable to that of BP reference material, additional optimization of the UAM processing is needed to produce irradiation-resistant and nuclear-relevant materials.

Digital image correlation↗
DOE OSTI2017

Naphthylbipyrrole-Containing Amethyrin Analogue: A New Ligand for the Uranyl (UO 2 2+ ) Cation

Using naphthobipyrrole as a functional building block, a new expanded porphyrin, naphtho-isoamethyrin, was prepared in 85% yield under acid catalyzed [4+2] MacDonald coupling conditions. Here, treatment of naphtho-isoamethyrin with the non- aqueous uranyl silylamide salt, [UO 2 [N(SiMe 3 ) 2 ] 2 ·2THF], yielded the corresponding uranyl complex. Upon metalation, naphtho-isoamethyrin undergoes a 2-electron oxidation to yield a formal 22 π-electron aromatic species, as inferred from 1H NMR and UV-vis spectroscopy, as well as cyclic voltammetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Cooperative Metal+Ligand Oxidative Addition and Sigma-Bond Metathesis: A DFT Study

A computational study of the experimentally proposed mechanism of alkyne diboration by a PDICo complex yielded two fundamental catalytic steps that undergo remarkable electronic changes, PDI = bis(imino)-pyridine. The reactions are envisaged via DFT (density functional theory) and MCSCF (multi-configuration self-consistent field) simulations as (i) a cooperative metal+ligand oxidative addition, and (ii) a sigma-bond metathesis induced ligand-to-metal charge transfer. Analysis of the bonding of pertinent intermediates/TSs also yielded important insight that may be illuminating with regards to the larger field of green catalysis that seeks to ennoble base metals through synergy with potentially redox non-innocent (RNI) ligands. For the present case, massive changes in electronic structure do not incur massive energetic penalties. Finally, in conjunction with previous research, one may postulate that structural and energetic “fluidity” among several electronic states of RNI-M 3d along the reaction coordinate is an essential signature of redox cooperativity and thus ennoblement.

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

Mechanistic Insights into Visible-Light-Induced ATRA Reactions Powered by the Symbiotic Relationship between Cu(II)/Cu(I) Phenanthroline Complexes

As photoredox catalysis continues to yield promising chemical transformations, there is an increased need to understand how specific photocatalysts function to improve reaction efficiencies while expanding their scope. Copper-phenanthroline-based photocatalysts such as Cu II (dap)Cl 2 (dap = 2,9-di(p-anisyl)-1,10-phenanthroline) and [Cu I (dap) 2 ]Cl were both found to be equally capable of olefin activation through electrophilic atom transfer radical addition (ATRA) reactions. Although these molecular catalysts have proven successful, many intermediates suggested in the proposed catalytic cycles have never been detected. One undetermined aspect in this chemistry is related to how one equivalent of Cu II (dap)Cl 2 generates half of an equivalent of [Cu I (dap) 2 ] + during the photocatalytic sequence. To this end, we initially used more synthetically accessible model systems, namely, [Cu I (dpp) 2 ]Cl and Cu II (dpp)Cl 2 (dpp = 2,9-diphenyl-1,10-phenanthroline), to glean detailed mechanistic insights into this unusual symbiotic relationship. We directly detected several intermediates involved in the ATRA photocatalytic cycle using these model chromophores in conjunction with electronic spectroscopy, infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) mass spectrometry, electronic structure calculations, EPR spin-trap experiments, and 1 H NMR spectroscopy. We found that the unique ligand lability and coordinating properties of acetonitrile enable both the in situ oxidation of [Cu I (dpp) 2 ] + by tosyl chloride into Cu II (dpp)Cl 2 and the visible-light-induced homolysis of the Cu II –Cl bond, which initiates the conversion to the Cu I species [Cu I (dpp) 2 ][Cu I Cl 2 ]. Here, the combined findings from the present study of the catalytic cycle demonstrate that the symbiotic relationship between Cu II (dpp)Cl 2 and [Cu I (dpp) 2 ] + , as well as between Cu II (dap)Cl 2 and [Cu I (dap) 2 ] + , is the critical factor enabling the ATRA photoreaction by departing from either photocatalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A multi-plate velocity-map imaging design for high-resolution photoelectron spectroscopy

A velocity map imaging (VMI) setup consisting of multiple electrodes with three adjustable voltage parameters, designed for slow electron velocity map imaging applications, is presented. The motivations for this design are discussed in terms of parameters that influence the VMI resolution and functionality. Particularly, this VMI has two tunable potentials used to adjust for optimal focus, yielding good VMI focus across a relatively large energy range. It also allows for larger interaction volumes without significant sacrifice to the resolution via a smaller electric gradient at the interaction region. All the electrodes in this VMI have the same dimensions for practicality and flexibility, allowing for relatively easy modifications to suit different experimental needs. We have coupled this VMI to a cryogenic ion trap mass spectrometer that has a flexible source design. The performance is demonstrated with the photoelectron spectra of S- and CS 2 - . The latter has a long vibrational progression in the ground state, and the temperature dependence of the vibronic features is probed by changing the temperature of the ion trap.

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

Macroscopic modeling of gas permeability in hierarchical micro/nanoporous media: A unified characterization of rarefaction using Klinkenberg theory and equivalent diameter

Estimating gas transport through a hierarchical micro/nanoporous system is challenging due to non-equilibrium gas dynamics. The primary difficulty lies in determining the rarefaction level, because identifying a representative flow dimension in a complex porous system with multiple pore scales is not straightforward. Our study performed a pore-level analysis for gas permeability in dual-scale porous media with varying porosity, throat size, and secondary pore size under different rarefaction conditions. We found that secondary porosity negatively affects permeability due to increased friction forces, with this influence growing as the secondary pore size and porosity increase until the secondary pore becomes comparable to the throat. However, rarefaction reduces the effects of secondary pores due to boundary slip. Traditional Knudsen number (Kn) calculations based on Darcy-defined height failed to accurately describe the rarefaction effects on gas permeability. Instead, we introduced an equivalent diameter to calculate the Kn, which provided an accurate normalization of apparent gas permeability independent of pore geometry. Furthermore, the extended Kozeny–Carman–Klinkenberg model developed in our previous study successfully yielded a macroscopic model for apparent gas permeability in hierarchical micro/nanoporous systems as a function of the traditional Darcy height and porosity.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2020

A Lagrangian perturbation theory in the presence of massive neutrinos

We develop a Lagrangian Perturbation Theory (LPT) framework to study the clustering of cold dark matter (CDM) in cosmologies with massive neutrinos. We follow the trajectories of CDM particles with Lagrangian displacements fields up to third order in perturbation theory. Once the neutrinos become non-relativistic, their density fluctuations are modeled as being proportional to the CDM density fluctuations, with a scale-dependent proportionality factor. This yields a gravitational back-reaction that introduces additional scales to the linear growth function, which is accounted for in the higher order LPT kernels. Through non-linear mappings from Eulerian to Lagrangian frames, we ensure that our theory has a well behaved large scale behavior free of unwanted UV divergences, which are common when neutrino and CDM densities are not treated on an equal footing, and in resummation schemes that manifestly break Galilean invariance. We use our theory to construct correlation functions for both the underlying matter field, as well as for biased tracers using ConvolutionLPT. Redshift-space distortions effects are modeled using the Gaussian Streaming Model. When comparing our analytical results to simulated data from the Quijote 1 simulation suite, we find good accuracy down to r = 20 Mpc h -1 at redshift z = 0.5, for the real space and redshift space monopole particle correlation functions with no free parameters. The same accuracy is reached for the redshift space quadrupole if we additionally consider an effective field theory parameter that shifts the pairwise velocity dispersion. For modeling the correlation functions of tracers we adopt a simple Lagrangian biasing scheme with only density and curvature operators, which we find sufficient to reach down to r = 20 Mpc h -1 when comparing to simulated halos.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Dark Energy Survey Year 3 results: redshift calibration of the weak lensing source galaxies

ABSTRACT Determining the distribution of redshifts of galaxies observed by wide-field photometric experiments like the Dark Energy Survey (DES) is an essential component to mapping the matter density field with gravitational lensing. In this work we describe the methods used to assign individual weak lensing source galaxies from the DES Year 3 Weak Lensing Source Catalogue to four tomographic bins and to estimate the redshift distributions in these bins. As the first application of these methods to data, we validate that the assumptions made apply to the DES Y3 weak lensing source galaxies and develop a full treatment of systematic uncertainties. Our method consists of combining information from three independent likelihood functions: self-organizing map p(z) (sompz), a method for constraining redshifts from galaxy photometry; clustering redshifts (WZ), constraints on redshifts from cross-correlations of galaxy density functions; and shear ratios (SRs), which provide constraints on redshifts from the ratios of the galaxy-shear correlation functions at small scales. Finally, we describe how these independent probes are combined to yield an ensemble of redshift distributions encapsulating our full uncertainty. We calibrate redshifts with combined effective uncertainties of σ〈z〉 ∼ 0.01 on the mean redshift in each tomographic bin.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Two-Dimensional Moiré Polaronic Electron Crystals

Two-dimensional moiré materials have emerged as the most versatile platform for realizing quantum phases of electrons. Here, we explore the stability origins of correlated states in WSe 2 /WS 2 moiré superlattices. We find that ultrafast electronic excitation leads to partial melting of the Mott states on timescales 5 times longer than predictions from the charge hopping integrals and that the melting rates are thermally activated, with activation energies of 1⁢8±3 and 1⁢3±2 meV for the one- and two-hole Mott states, respectively, suggesting significant electron-phonon coupling. A density functional theory calculation of the one-hole Mott state confirms polaron formation and yields a hole-polaron binding energy of 16 meV. These findings reveal a close interplay of electron-electron and electron-phonon interactions in stabilizing the polaronic Mott insulators at transition metal dichalcogenide moiré interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗