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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Projection-to-Born-improved subtractions at NNLO

While the current frontier in fixed-order precision for collider observables is N 3 LO, important steps are necessary to consolidate NNLO cross-section predictions with improved stability and efficiency. Slicing methods have been successfully applied to obtain NNLO and N 3 LO predictions, but have shown poor performance in the presence of fiducial cuts due to large kinematical power corrections. In this paper we implement Projection-to-Born-improved q T (P2B q T ) and jettiness (P2Bτ 0 ) subtractions for a large class of color singlet processes in MCFM. This method allows for the efficient evaluation of fiducial power corrections in any non-local subtraction scheme using a Projection-to-Born subtraction. We demonstrate the significant numerical improvements of this method based on fiducial Drell-Yan and Higgs cross-sections. Moreover, with fiducial power corrections removed via this method, the leading-logarithmic power corrections that have only been calculated without fiducial cuts can be included, further improving the calculations. For di-photon production with photon isolation, we devise a novel method in combination with P2B-improved subtractions, which we name P2B γ τ 0 , and P2B γ q T for the two subtraction schemes, respectively. This method allows the inclusion of both fiducial power corrections due to kinematic cuts on the photons and a set of isolation power corrections in the fragmentation channel where a quark may enter the isolation cone. We find significant improvements in the convergence of NNLO di-photon cross-sections with photon isolation cuts, demonstrating that it is possible to achieve a stable and efficient calculation of di-photon cross-sections using slicing methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Biodegradable Tragacanth Gum Based Silver Nanocomposite Hydrogels and Their Antibacterial Evaluation

In this article, biodegradable tragacanth gum (TG) biopolymer based silver nanocomposite hydrogels (SNCHs) were prepared with acrylamide as monomer using a simple redox polymerization method. TG acts as stabilizer to produce uniform and large silver nanoparticles (Ag-NPs) in presence of Terminalia chebula (TC) leaf extract in the hydrogel network. Forier transform infrared spectroscopy demonstrated the structural units of functional groups of polymeric backbone of the hydrogels. The formation of Ag-NPs in TG based hydrogels was confirmed by UV–Vis spectra. The morphology of homogeneously dispersed Ag-NPs throughout hydrogel networks was confirmed by scanning electron microscopy. TEM analysis indicates that Ag-NPs with average diameters of around 5 nm formed within the hydrogel networks. The evaluation of antibacterial activity of Ag-NPs performed against gram-negative Escherichia coli and gram-positive Bacillus subtilis bacteria and obtained results proved that these newly developed hydrogels have great potential for use in wound healing as well as water purification applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Bernstein dual-Petrov–Galerkin method: application to 2D time fractional diffusion equation

In this paper, we develop a Bernstein dual-Petrov–Galerkin method for the numerical simulation of a two-dimensional fractional diffusion equation. A spectral discretization is applied by introducing suitable combinations of dual Bernstein polynomials as the test functions and the Bernstein polynomials as the trial ones. We derive the exact sparse operational matrix of differentiation for the dual Bernstein basis which provides a matrix-based approach for the spatial discretization. It is shown that the method leads to banded linear systems that can be solved efficiently. The stability and convergence of the proposed method is discussed. Finally, some numerical examples are provided to support the theoretical claims and to show the accuracy and efficiency of the method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Simulated annealing of reduced magnetohydrodynamic systems

Theory of simulated annealing (SA), a method for equilibrium and stability analyses for Hamiltonian systems, is reviewed. The SA explained in this review is based on a double bracket formulation that derives from Hamiltonian structure. In addition to general theoretical aspects, the explicit formulation as well as numerical applications are presented. Both finite and infinite degree-of-freedom systems are treated, in particular, the heavy top, a toy model mimicking low-beta reduced magnetohydrodynamics (MHD) and low- and high-beta reduced MHD. Furthermore, the numerical results successfully demonstrate the usefulness of SA for equilibrium and stability analyses. At the same time, the results raise some future issues that are discussed in the paper.

Poisson Bracket↗
DOE OSTI2022

“Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers

In the simplest picture, a “self-trapped” polaron forms when an excess electron or hole deforms a crystal lattice, creating a potential well with bound states. Properties of self-trapped polarons in methylammonium lead iodide perovskite (MAPbI 3 ), which is widely used as solar cell absorber, are of great interest, and are a subject of ongoing investigations and debates concerning the existence of large polarons with the co-presence of metastable self-trapping. Herein, we employ a self-interaction-free density functional theory method to investigate the stability of small polarons in tetragonal MAPbI 3 phase. The electron small polaron is found to be unstable, while the hole small polaron is found to be metastable at realistic operation temperatures of solar cells. Further, the hole polaron is found to have a hole band close to the conduction band, which in conjunction with its metastability suggests that small polarons will have an appreciable effect on charge-carrier recombinations in MAPbI 3 . Further, in this study, we posit that the existence of the metastable polarons in addition to the large polarons may explain the experimentally observed non-monotonic temperature dependence of bimolecular charge-carrier recombination rate in tetragonal MAPbI 3 phase.

14 SOLAR ENERGY↗
DOE OSTI2020

Dislocation loop evolution and radiation hardening in nickel-based concentrated solid solution alloys

Effects of chemical composition, ion irradiation dose and temperature on unfaulting of irradiation induced Frank dislocation loops to perfect loops in two nickel based single-phase solid solution alloys, Ni–20Fe and NiFe–20Cr, have been studied. The fraction of Frank loops decreases with irradiation dose from 7.2 to 38.4 dpa at 500°C, but with more Frank loops remaining in the ternary alloy. However, perfect loops and dislocation networks become the dominant features of defects at 580°C in both alloys. The results indicate a thermally assisted loop unfaulting process that may be hindered by more sluggish defect motion in the alloy with more chemical components. Nano-indentation with both continuous stiffness method and single indentation method are used to measure radiation hardening. Loop unfaulting in both alloys irradiated at 580°C reduced radiation hardening while significant hardening is observed after irradiation at 500°C. The quasi-static single indentation method exhibits lower hardness results compared to continuous stiffness method, because dislocations induced from the cyclic loading in the latter method get relaxed and stabilized, resulting in higher resistance to the indenter.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A simple and green strategy for preparing luminescent Tb{sup 3+} complex-based nanocomposite with stable luminescence in water

Graphical abstract: A water-soluble Tb{sup 3+} complex-based nanocomposite has been prepared through a simple and green method, showing good luminescence stability in aqueous environment and highly selective sensing ability for THF in water. - Highlights: • A new Tb(III) hybrid material with bright green luminescence was prepared through a very simple and green procedure. • The material exhibits good luminescence stability in aqueous solution. • The material can be applied for detecting low THF content (0.1–6.0 vol%) in aqueous solution. - Abstract: Luminescent lanthanide-based nanocomposites (LnNCs) with intense and stable luminescence in aqueous media are in high demand for sensing and biological applications. Herein we report a new water-soluble LnNCs that prepared through a very simple and green procedure, with bright green luminescence dominated by {sup 5}D{sub 4} → {sup 7}F{sub 5} transition (542 nm) of Tb{sup 3+}, showing improved luminescence behavior compared with the complex Tb(Sal){sub 3}·2H{sub 2}O (Sal = salicylic acid) and good luminescence stability in aqueous solution even for considerable time (3 weeks) ascribed to the protective effect of the clay substrate to the Tb{sup 3+} complex. Moreover, the material exhibits rapid and highly selective sensing of tetrahydrofuran (THF) and can be applied for detecting low THF content (0.1–6.0 vol%) in aqueous solution.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Rapid concentration and isotopic measurements of ultra-trace 235 U fission products with comparison to an ORIGEN isotope depletion model

We introduce the application of an automated online separation–direct analysis method, RAPID (Rapid Analysis of Post-Irradiation Debris), for the simultaneous measurement of both radioactive and stable fission isotopes from an irradiated highly-enriched uranium target. Developed for the measurement of the concentration and isotopic composition of over 40 elements down to the femtogram level, the RAPID method possesses the sensitivity, stability, and precision needed to achieve accurate, low-level analyses of elements of non-natural origin. The isotopic compositions and concentrations of key fission elements cesium, strontium, yttrium, lanthanum, cerium, praseodymium, neodymium, promethium, and samarium have been measured repeatedly over a six-week period. The validity of these measurements was confirmed using ORIGEN (Oak Ridge Isotope GENeration), an isotope depletion and decay modeling software, to within 1–3%.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Evaluation of pressure reconstruction techniques for Model Order Reduction in incompressible convective heat transfer

This paper compares pressure reconstruction strategies in Model Order Reduction for incompressible flows with convective heat transfer. The Navier-Stokes equation are reduced along with the passive scalar transport equation for the temperature using the POD-Galerkin technique. Six different pressure reconstruction methods are evaluated, two of which are novel to the best of the authors’ knowledge. Accurate pressure reconstruction is key to avoid error buildup in when solving for the conservation of linear momentum at the reduced level. The six approaches are compared using Direct Numerical Simulations of convective heat exchange processes in a 3D Backward Facing Step with a heated cylinder. Additionally, when comparing time-averaged metrics, we observe that the reconstruction methods that approximate the reduced pressure field using techniques borrowed from full order models (mechanical analogy, pressure Poisson, and velocity supremizers) yield higher errors than the methods that seek to stabilize the reduced systems (reduced residual stabilization, artificial divergence, and Uzawa operator).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Divergent Structural Chemistry of Uranyl Borates Obtained from Solid State and Hydrothermal Conditions

In this study, a series of novel uranyl borates, K 4 Sr 4 [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ], A 6 [(UO 2 ) 12 (BO 3 ) 8 O 3 ](H 2 O) 6 (A = Rb and Cs), and Rb 3 [(UO 2 ) 3 (BO 3 ) 2 O(OH)](H 2 O), were synthesized using conventional conditions. Among them, K 4 Sr 4 [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ] and A 6 [(UO 2 ) 12 (BO 3 ) 8 O 3 ](H 2 O) 6 were obtained through a high-temperature solid-state reaction method, whereas Rb 3 [(UO 2 ) 3 (BO 3 ) 2 O(OH)](H 2 O) was synthesized via a hydrothermal reaction. All compounds adopt novel two-dimensional (2D) layered structures in which basic building units (BBUs) consist of corner- or edge-sharing UO x ( x = 6, 7 and 8) polyhedra linked with planar BO 3 triangles or B 2 O 5 dimers. K 4 Sr 4 [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ] is the first mixed alkali–alkaline earth metal uranyl borate. This compound has the most complex 2D anion topology observed thus far in 2D uranyl borates. The fundamental building block (FBB) in this structure, [(UO 2 ) 13 (B 2 O 5 ) 2 (BO 3 ) 2 O 12 ] 12– , consists of 3 UO 8 hexagonal bipyramids and 10 UO 7 pentagonal bipyramids connected with 2 BO 3 triangles and 2 B 2 O 5 dimers. The FBB of Rb 6 [(UO 2 ) 12 (BO 3 ) 8 O 3 ](H 2 O) 6 is [(UO 2 ) 6 (BO 3 ) 4 O 3 ] 6– , comprised of five edge-sharing UO 7 pentagonal bipyramids, one UO 6 tetragonal bipyramid, and four BO 3 triangles. The simplest FBB, [(UO 2 ) 3 (BO 3 ) 2 O 2 ] 4– , occurs in Rb 3 [(UO 2 ) 3 (BO 3 ) 2 O(OH)](H 2 O), where three UO 7 pentagonal bipyramids are linked with two BO 3 triangles via edge sharing. The aforementioned FBBs are further polymerized into the corresponding infinite uranyl borates layers. Finally, the synthetic methods, novel topologies, thermal stability, and spectroscopic properties of these compounds are reported herein.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unraveling Impurity-Dependent Morphological and Chemical Evolution of Ni–20Cr Alloy in Eutectic LiCl–KCl Molten Salt

Understanding the interfacial evolution of alloys in molten salt with different amounts of water (H 2 O) and oxygen (O 2 ) impurities is significant for applications in many fields, including concentrated solar power, molten salt reactors, and applications in pyrochemical reprocessing and electrorefining. Additionally, the impurity-driven corrosion mechanisms that lead to various morphological and chemical evolution characteristics at the interfaces of structural alloys and molten salts are not fully understood. In the present work, the three-dimensional (3D) morphological evolution of Ni-20Cr microwires in LiCl-KCl was studied at 500 °C under different moisture and oxygen conditions using in situ synchrotron transmission X-ray microscopy (TXM) and scanning transmission electron microscopy (STEM) techniques. No significant morphological changes were observed in Ni-20Cr microwires under vacuum conditions. However, the wires exhibited distinct morphological evolutions when exposed to molten salt containing H 2 O alone, as well as when both H 2 O and O 2 were present. Furthermore, Cr 2 O 3 precipitates were observed in the molten salt during corrosion with only H 2 O present, while Cr 6+ species were identified in the salt when O 2 was added. Further, these findings are crucial for understanding the corrosion mechanisms of molten salt with different amounts of H 2 O and O 2 contamination, providing insights for developing corrosion mitigation methods and improving the stability of containment alloys in molten salt applications.

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

Grain boundary zirconia-modified garnet solid-state electrolyte

Here, we report a method for promoting electrochemical stability in garnet Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 solid-state electrolyte based on a composite two-phase oxide–oxide microstructure. Grain boundary precipitation of the controlled distribution of amorphous zirconium oxide microparticles is achieved through the addition of reactive tantalum carbide. During ambient-atmosphere sintering, the carbide decomposes through an in situ reaction, the ‘extra’ Ta substituting for Zr within the Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 lattice. Density functional theory (DFT) calculations identify a thermodynamically favourable reaction path and show how substituting Ta 5+ at Zr 4+ sites affects the crystal structure as well as bulk ionic and electronic conductivities. Quantitative stereology highlights that zirconia also acts as a sintering aid, reducing compact porosity. Cryogenic focused-ion-beam scanning electron microscopy and fractography analysis of cycled solid-state electrolytes illustrates that near-universally observed intergranular Li-metal dendrite propagation is suppressed by the two-phase microstructure, favouring transgranular dendrites instead. Importantly, DFT demonstrates that compared with the Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 surface, the zirconium oxide surface per se is less electronically conductive and does not trap excess electrons to reduce Li ions. This is a key reason for the substantial improvement in the electrochemical properties over the single-phase baseline.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Review of hydro-instability experiments with alternate capsule supports in indirect-drive implosions on the National Ignition Facility

Hydrodynamic instability growth of capsule support membranes (or “tents”) has been recognized as one of the major contributors to the performance degradation in high-compression plastic capsule implosions at the National Ignition Facility (NIF). The capsules were supported by tents because the nominal 10-μm diameter fill tubes were not strong enough to support capsules by themselves in indirect-drive implosions on NIF. After it was recognized that the tents had a significant impact of implosion's stability, new alternative support methods were investigated. While some of these methods completely eliminated tent, other concepts still used tents, but concentrated on mitigating their impact. The tent-less methods included “fishing pole” reinforced fill tubes, cantilevered fill tubes, and thin-wire “tetra cage” supports. In the “fishing pole” concept, a 10-μm fill tube was inserted inside 30-μm fill tube for extra support with the connection point located 300 μm away from the capsule surface. The cantilevered fill tubes were supported by 12-μm thick SiC rods, offset by up to 300 μm from the capsule surfaces. In the “tetra-cage” concept, 2.5-μm thick wires (carbon nanotube yarns) were used to support a capsule. Other concepts used “polar tents” and a “foam-shell” to mitigate the effects of the tents. The “polar tents” had significantly reduced contact area between the tents and the capsule compared to the nominal tents. In the “foam-shell” concept, a 200-μm thick, 30 mg/cc SiO 2 foam layer was used to offset the tents away from the capsule surface in an attempt to mitigate their effects. These concepts were investigated in x-ray radiography experiments and compared with perturbations from standard tent support. The measured perturbations in the “fishing pole,” cantilevered fill tube, and “tetra-cage” concepts compared favorably with (were smaller than) nominal tent perturbations and were recommended for further testing for feasibility in layered DT implosions. The “polar tents” were tested in layered DT implosions with a relatively-stable “high-foot” drive showing an improvement in neutron yield in one experiment compared to companion implosions with nominal tents. Furthermore, this article reviews and summarizes recent experiments on these alternate capsule support concepts. In addition, the concept of magnetic levitation is also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Deep-learning-aided extraction of optical constants in scanning near-field optical microscopy

Scanning near-field optical microscopy is one of the most effective techniques for spectroscopy of nanoscale systems. However, inferring optical constants from the measured near-field signal can be challenging because of a complicated and highly nonlinear interaction between the scanned probe and the sample. Conventional fitting methods applied to this problem often suffer from the lack of convergence or require human intervention. Here, we develop an alternative approach where the optical parameter extraction is automated by a deep learning network. The network provides an initial estimate that is subsequently refined by a traditional fitting algorithm. In conclusion, we show that this method demonstrates superior accuracy, stability against noise, and computational speed when applied to simulated near-field spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Training neural networks using Metropolis Monte Carlo and an adaptive variant

Abstract We examine the zero-temperature Metropolis Monte Carlo (MC) algorithm as a tool for training a neural network by minimizing a loss function. We find that, as expected on theoretical grounds and shown empirically by other authors, Metropolis MC can train a neural net with an accuracy comparable to that of gradient descent (GD), if not necessarily as quickly. The Metropolis algorithm does not fail automatically when the number of parameters of a neural network is large. It can fail when a neural network’s structure or neuron activations are strongly heterogenous, and we introduce an adaptive Monte Carlo algorithm (aMC) to overcome these limitations. The intrinsic stochasticity and numerical stability of the MC method allow aMC to train deep neural networks and recurrent neural networks in which the gradient is too small or too large to allow training by GD. MC methods offer a complement to gradient-based methods for training neural networks, allowing access to a distinct set of network architectures and principles.

97 MATHEMATICS AND COMPUTING↗