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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Extreme problem for partially nonoverlapping domains on a Riemann sphere

The results of this work are referred to the well-known trend of the geometric theory of functions of complex variable, namely, to the extreme problems on the classes of nonoverlapping domains. It was started by Lavrent’ev’s classical work [1], where, in particular, the problem of the product of conformal radii of two nonoverlapping domains was first solved. Now, this trend is intensively developed. The main results can be found in [2–8] and [9–13]. Our results present a generalization of some results in [7].

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Transfer learning for probabilistic localization of hidden cracks in concrete structures

Abstract The utility of discriminative supervised learning models built using multiple training-data sources is investigated for hidden crack localization in concrete. Feed-forward neural network (FFNN) is chosen as the model architecture, and transfer learning is used to assimilate the information obtained from different sources (computational physics simulations and laboratory experiments). The labeled training data consists of values of a damage index and the known locations of hidden cracks. The classification models need to learn how the presence of damage (hidden cracks) affects the damage index at different sensors for different test conditions. To this end, diagnostic FFNN models are built by sequentially adding and training new hidden layers to assimilate labeled information from computer models (different model geometries, test conditions, crack lengths, crack locations) and laboratory experiments on a plain cement slab. These transfer learning-based models are then used to localize damage in concrete specimens that reflect real-world conditions (i.e., specimens with steel reinforcement and randomly distributed aggregate). The actual damage state in these specimens is determined by extracting cores and performing petrographic studies on the extracted cores. The damage probability estimated by transfer learning-based models is compared with the petrographic damage rating index (DRI) to identify the most suitable approach to train the diagnostic models. The transfer learning-based diagnostic methodology shows promise and could be used in various structural health monitoring applications, where sufficient labeled data are typically not available from a single data source.

Miele, S.↗
DOE OSTI2020

Non-destructive simulation of node defects in additively manufactured lattice structures

Additive Manufacturing (AM), commonly referred to as 3D printing, offers the ability to not only fabricate geometrically complex lattice structures but parts in which lattice topologies in-fill volumes bounded by complex surface geometries. However, current AM processes produce defects on the strut and node elements which make up the lattice structure. This creates an inherent difference between the as-designed and as-fabricated geometries, which negatively affects predictions (via numerical simulation) of the lattice’s mechanical performance. Although experimental and numerical analysis of an AM lattice’s bulk structure, unit cell and struts have been performed, there exists almost no research data on the mechanical response of the individual as-manufactured lattice node elements. Here we propose a methodology that, for the first time, allows non-destructive quantification of the mechanical response of node elements within an as-manufactured lattice structure. A custom-developed tool is used to extract and classify each individual node geometry from micro-computed tomography scans of an AM fabricated lattice. Voxel-based finite element meshes are generated for numerical simulation and the mechanical response distribution is compared to that of the idealised computer-aided design model. The method demonstrates compatibility with Uncertainty Quantification methods that provide opportunities for efficient prediction of a population of nodal responses from sampled data. Overall, the non-destructive and automated nature of the node extraction and response evaluation is promising for its application in qualification and certification of additively manufactured lattice structures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Molecular and electronic structure of Re 2 Br 4 (PMe 3 ) 4

The dinuclear rhenium(II) complex Re 2 Br 4 (PMe 3 ) 4 was prepared from the reduction of [Re 2 Br 8 ] 2– with ( n -Bu 4 N)BH 4 in the presence of PMe 3 in propanol. The complex was characterized by single-crystal X-ray diffraction (SCXRD) and UV–visible spectroscopy. It crystallizes in the monoclinic C2/c space group and is isostructural with its molybdenum and technetium analogues. The Re–Re distance (2.2521(3) Å) is slightly longer than the one in Re 2 Cl 4 (PMe 3 ) 4 (2.247(1) Å). The molecular and electronic structure of Re 2 X 4 (PMe 3 ) 4 (X = Cl, Br) were studied by multiconfigurational quantum chemical methods. The computed ground-state geometry is in excellent agreement with the experimental structure determined by SCXRD. The calculated total bond order (2.75) is consistent with the presence of an electron-rich triple bond and is similar to the one found for Re 2 Cl 4 (PMe 3 ) 4 . The electronic absorption spectrum of Re 2 Br 4 (PMe 3 ) 4 was recorded in benzene and shows a series of low-intensity bands in the range 10 000–26 000 cm –1 . The absorption bands were assigned based on calculations of the excitation energies with the multireference wave functions followed by second-order perturbation theory using the CASSCF/CASPT2 method. As a result, calculations predict that the lowest energy band corresponds to the δ* → σ* transition, while the next higher energy bands were attributed to the δ* → π*, δ → σ*, and δ → π* transitions.

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

The Reaction Rates of Amidogen and Ammonia with Nitrous Oxide: Implications for Combustion Mechanisms

Pulsed laser photolysis experiments with laser-induced fluorescence detection of NH 2 set an upper limit to the rate constant for reaction with N 2 O of k < 1 × 10 −15 cm 3 molecule −1 s −1 at 513 K. Computations were based on geometries and anharmonic frequency analysis (B2PLYP-D3/cc-pVTZ) followed by coupled cluster calculations extrapolated to the infinite basis set limit, with corrections for core−valence electron correlation, scalar relativistic effects, and correlation up to CCSDT(Q). Species that showed multireference character were quantified with MRCI(7,7)+Q/cc-pVTZ theory. Rate constants were obtained for the dominant product channel H 2 NN + NO, along with HN 3 + OH, H 2 NO + N 2 , NNH + HNO, ON(NH) 2 and HNNH + NO. The last channel is slow even at 2500 K, contrary to an early empirical estimate and confirming recent suggestions. Modeling of literature experiments on oxidation of NH 3 by N 2 O shows that all channels are too slow to make a significant impact on the loss of N 2 O in ammonia flames. Similarly, the direct NH 3 + N 2 O reaction is found to be negligibly slow.

Ammonia↗
DOE OSTI2018

Probing Solvation-Induced Structural Changes in Conformationally Flexible Peptides: IR Spectroscopy of Gly 3 H + •(H 2 O)

IR predissociation spectroscopy of the Gly 3 H + (H 2 O) complex formed inside of a cryogenic ion trap reveals how the flexible model peptide structurally responds to solvation by a single water molecule. The resulting one-laser spectrum is quite congested, and the spectral analyses were assisted by both H 2 O/D 2 O substitution and IR–IR double resonance spectroscopy, revealing the presence of two contributing isomers and extensive anharmonic features. Comparisons to structures found via a systematic computational search identified the geometries of these two isomers. The major isomer, with all trans amide bonds and protonation on the terminal amine, represents ~90% of the overall population. It noticeably differs from the unsolvated Gly 3 H + , which exists in two isomeric forms: one with a cis amide bond and the other with protonation on an amide C=O. These results indicate that interactions with just one water molecule can induce significant structural changes, i.e., cis–trans amide bond rotation and proton migration, even as the clustering occurs within an 80 K cryogenic ion trap. In conclusion, calculations of the isomerization pathways further reveal that the binding energy of the water molecule provides sufficient internal energy to overcome the barriers for the observed structural changes, and the minor solvation isomer results from a small fraction of the ions being kinetically trapped along one of the pathways.

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

Understanding Fragmentation of Organic Small Molecules in Atom Probe Tomography

In atom probe tomography of molecular organic materials, field ionization of either entire molecules or molecular fragments can occur, but the mechanism governing this behavior was not previously understood. This work explains when a doubly ionized small molecule organic material is expected to undergo fragmentation. Here, we find that multiple detection events arising from post-ionization fragmentation of a parent molecular dication into two daughter ions is well explained by the free energy and geometries of the molecules computed using density functional theory. Of the systems studied, exergonic free energies for formation of the daughter ions, smaller activation energies for dissociation, and increases in bond length are all found to be quantitative predictors for ion fragmentation. This work expands the applicability of atom probe tomography to organic materials by increasing the fundamental understanding of processes occurring during this analysis technique.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Photonically active bowtie nanoassemblies with chirality continuum

Chirality is a geometrical property described by continuous mathematical functions. However, in chemical disciplines, chirality is often treated as a binary left or right characteristic of molecules rather than a continuity of chiral shapes. Although they are theoretically possible, a family of stable chemical structures with similar shapes and progressively tuneable chirality is yet unknown. Here we show that nanostructured microparticles with an anisotropic bowtie shape display chirality continuum and can be made with widely tuneable twist angle, pitch, width, thickness and length. The self-limited assembly of the bowties enables high synthetic reproducibility, size monodispersity and computational predictability of their geometries for different assembly conditions. The bowtie nanoassemblies show several strong circular dichroism peaks originating from absorptive and scattering phenomena. Unlike classical chiral molecules, these particles show a continuum of chirality measures that correlate exponentially with the spectral positions of the circular dichroism peaks. Finally, Bowtie particles with variable polarization rotation were used to print photonically active metasurfaces with spectrally tuneable positive or negative polarization signatures for light detection and ranging (LIDAR) devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Topologies on quantum topoi induced by quantization

In the present paper, we consider effects of quantization in a topos approach of quantum theory. A quantum system is assumed to be coded in a quantum topos, by which we mean the topos of presheaves on the context category of commutative subalgebras of a von Neumann algebra of bounded operators on a Hilbert space. A classical system is modeled by a Lie algebra of classical observables. It is shown that a quantization map from the classical observables to self-adjoint operators on the Hilbert space naturally induces geometric morphisms from presheaf topoi related to the classical system to the quantum topos. By means of the geometric morphisms, we give Lawvere-Tierney topologies on the quantum topos (and their equivalent Grothendieck topologies on the context category). We show that, among them, there exists a canonical one which we call a quantization topology. We furthermore give an explicit expression of a sheafification functor associated with the quantization topology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Trajectory surface hopping study of the O({sup 3}P) + C{sub 2}H{sub 2} reaction dynamics: Effect of collision energy on the extent of intersystem crossing

Intersystem crossing (ISC) dynamics plays an important role in determining the product branching in the O({sup 3}P) + C{sub 2}H{sub 2} reaction despite the necessarily small spin-orbit coupling constant values. In this study we investigate the effect of collision energy on the extent of the contribution of a spin non-conserving route through ISC dynamics to the product distributions at the initial collision energies 8.2, 9.5, and 13.1 kcal/mol. A direct dynamics trajectory surface hopping method is employed with potential energy surfaces generated at the unrestricted B3LYP/6-31G(d,p) level of theory to perform nonadiabatic dynamics. To make our calculation simpler, nonadibatic transitions were only considered at the triplet-singlet intersections. At the crossing points, Landau-Zener transition probabilities were calculated using spin-orbit coupling constant values computed at the same geometry. The Landau-Zener model for the title reaction is validated against a more rigorous Tully's fewest switches method and found to be working reasonably well as expected because of weak spin-orbit coupling. We have compared our results with the recent crossed molecular beam experiments and observed a very good agreement with respect to the primary product branching ratios. Our calculation revealed that there is no noticeable effect of the initial collision energy on the overall product distributions that corroborates the recent experimental findings. Our calculation indicates, however, that the extent of intersystem crossing contributions varies significantly with collision energy, needed to be verified, experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Novel superposed kinklike and pulselike solutions for several nonlocal nonlinear equations

In this work, we show that a number of nonlocal nonlinear equations, including the Ablowitz–Musslimani and Yang variant of the nonlocal nonlinear Schrödinger (NLS) equation, the nonlocal modified Korteweg de Vries (mKdV) equation, and the nonlocal Hirota equation, admit novel kinklike and pulselike superposed periodic solutions. Furthermore, we show that the nonlocal mKdV equation also admits the superposed (hyperbolic) kink–antikink solution. In addition, we show that while the nonlocal Ablowitz–Musslimani variant of the NLS admits complex parity-time reversal-invariant kink and pulse solutions, neither the local NLS nor the Yang variant of the nonlocal NLS admits such solutions. Finally, except for the Yang variant of the nonlocal NLS, we show that the other three nonlocal equations admit both the kink and pulse solutions in the same model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Quasitoric manifolds and small covers over properly coloured polytopes: immersions and embeddings

We construct small covers and quasitoric manifolds over n-dimensional simple polytopes which allow proper colourings of facets with n colours. We calculate the Stiefel-Whitney classes of these manifolds as obstructions to immersions and embeddings into Euclidean spaces. The largest dimension required for embedding is achieved in the case n is a power of two.Bibliography: 11 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Engineering Nanoscale Thermal Transport: Size- and Spacing-Dependent Cooling of Nanostructures

Nanoscale thermal transport is becoming ever more technologically important with the development of next-generation nanoelectronics, nanomediated thermal therapies, and high efficiency thermoelectric devices. However, direct experimental measurements of nondiffusive heat flow in nanoscale systems are challenging, and first-principle models of real geometries are not yet computationally feasible. In recent work, we used ultrafast pulses of short-wavelength light to uncover a previously-unobserved regime of nanoscale thermal transport that occurs when the width and separation of heat sources are comparable to the mean free paths of the dominant heat-carrying phonons in the substrate. We now systematically compare thermal transport from gratings of metallic nanolines with different periodicities, on both silicon and fused-silica substrates, to map the entire nanoscale thermal transport landscape – from closely spaced through increasingly isolated to fully isolated heat-transfer regimes. By monitoring the surface profile dynamics with subangstrom sensitivity, we directly measure thermal transport from the nanolines into the substrate. This allows us to quantify for the first time how the nanoline separation significantly impacts thermal transport into the substrate, making it possible to reach efficiencies that are within a factor of 2 of the diffusive (i.e., thin-film) limit. We also show that partially isolated nanolines perform significantly worse, because cooling occurs in a regime that is intermediate between close-packed and fully isolated heat sources. This work thus confirms the surprising prediction that closely spaced nanoscale heat sources can cool more quickly than when far apart. In conclusion, these results show that our predictive model is validated by experiment over a broad parameter space, which is important for benchmarking theories that go beyond the Fourier model of heat diffusion, and for informed design of nanoengineered systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The Quench Protection of Direct Wind Magnets

The direct wind magnets have several unique features. The conductor layout is characterized by thin single conductors wound over long lengths and separated from the other turns with thick layer of insulation. Moreover, there are several layers of winding. The strong non-uniformity in the magnetic field distribution results in different current and thermal margins for quenching in different regions. The quench protection modeling involves multi-physics coupling between electrical, thermal and magnetic transient. The material properties vary over time and location. This coupled with the complexity in the geometry adds to long computation times. The objective of this study is to understand the quench propagation in an EIC high inductance direct wind magnet which enables one to design appropriate quench protection strategies to protect the magnet. An advanced modeling program has been developed to simulate direct wind magnet quench. In conclusion, we validate theoretical simulations with experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Toward a clinical application of ex situ boron neutron capture therapy for lung tumors at the RA-3 reactor in Argentina

Purpose: Many types of lung tumors have a very poor prognosis due to their spread in the whole organ volume. The fact that boron neutron capture therapy (BNCT) would allow for selective targeting of all the nodules regardless of their position, prompted a preclinical feasibility study of ex situ BNCT at the thermal neutron facility of RA-3 reactor in the province of Buenos Aires, Argentina. (L)-4p-dihydroxy-borylphenylalanine fructose complex (BPA-F) biodistribution studies in an adult sheep model and computational dosimetry for a human explanted lung were performed to evaluate the feasibility and the therapeutic potential of ex situ BNCT. Methods: Two kinds of boron biodistribution studies were carried out in the healthy sheep: a set of pharmacokinetic studies without lung excision, and a set that consisted of evaluation of boron concentration in the explanted and perfused lung. In order to assess the feasibility of the clinical application of ex situ BNCT at RA-3, a case of multiple lung metastases was analyzed. A detailed computational representation of the geometry of the lung was built based on a real collapsed human lung. Dosimetric calculations and dose limiting considerations were based on the experimental results from the adult sheep, and on the most suitable information published in the literature. In addition, a workable treatment plan was considered to assess the clinical application in a realistic scenario. Results: Concentration-time profiles for the normal sheep showed that the boron kinetics in blood, lung, and skin would adequately represent the boron behavior and absolute uptake expected in human tissues. Results strongly suggest that the distribution of the boron compound is spatially homogeneous in the lung. A constant lung-to-blood ratio of 1.3 ± 0.1 was observed from 80 min after the end of BPA-F infusion. The fact that this ratio remains constant during time would allow the blood boron concentration to be used as a surrogate and indirect quantification of the estimated value in the explanted healthy lung. The proposed preclinical animal model allowed for the study of the explanted lung. As expected, the boron concentration values fell as a result of the application of the preservation protocol required to preserve the lung function. The distribution of the boron concentration retention factor was obtained for healthy lung, with a mean value of 0.46 ± 0.14 consistent with that reported for metastatic colon carcinoma model in rat perfused lung. Considering the human lung model and suitable tumor control probability for lung cancer, a promising average fraction of controlled lesions higher than 85% was obtained even for a low tumor-to-normal boron concentration ratio of 2. Conclusions: This work reports for the first time data supporting the validity of the ovine model as an adequate human surrogate in terms of boron kinetics and uptake in clinically relevant tissues. Collectively, the results and analysis presented would strongly suggest that ex situ whole lung BNCT irradiation is a feasible and highly promising technique that could greatly contribute to the treatment of metastatic lung disease in those patients without extrapulmonary spread, increasing not only the expected overall survival but also the resulting quality of life.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

A dual-view digital tomosynthesis imaging technique for improved chest imaging

Purpose: Digital tomosynthesis (DTS) has been shown to be useful for reducing the overlapping of abnormalities with anatomical structures at various depth levels along the posterior–anterior (PA) direction in chest radiography. However, DTS provides crude three-dimensional (3D) images that have poor resolution in the lateral view and can only be displayed with reasonable quality in the PA view. Furthermore, the spillover of high-contrast objects from off-fulcrum planes generates artifacts that may impede the diagnostic use of the DTS images. In this paper, the authors describe and demonstrate the use of a dual-view DTS technique to improve the accuracy of the reconstructed volume image data for more accurate rendition of the anatomy and slice images with improved resolution and reduced artifacts, thus allowing the 3D image data to be viewed in views other than the PA view. Methods: With the dual-view DTS technique, limited angle scans are performed and projection images are acquired in two orthogonal views: PA and lateral. The dual-view projection data are used together to reconstruct 3D images using the maximum likelihood expectation maximization iterative algorithm. In this study, projection images were simulated or experimentally acquired over 360° using the scanning geometry for cone beam computed tomography (CBCT). While all projections were used to reconstruct CBCT images, selected projections were extracted and used to reconstruct single- and dual-view DTS images for comparison with the CBCT images. For realistic demonstration and comparison, a digital chest phantom derived from clinical CT images was used for the simulation study. An anthropomorphic chest phantom was imaged for the experimental study. The resultant dual-view DTS images were visually compared with the single-view DTS images and CBCT images for the presence of image artifacts and accuracy of CT numbers and anatomy and quantitatively compared with root-mean-square-deviation (RMSD) values computed using the digital chest phantom or the CBCT images as the reference in the simulation and experimental study, respectively. High-contrast wires with vertical, oblique, and horizontal orientations in a PA view plane were also imaged to investigate the spatial resolutions and how the wire signals spread in the PA view and lateral view slice images. Results: Both the digital phantom images (simulated) and the anthropomorphic phantom images (experimentally generated) demonstrated that the dual-view DTS technique resulted in improved spatial resolution in the depth (PA) direction, more accurate representation of the anatomy, and significantly reduced artifacts. The RMSD values corroborate well with visual observations with substantially lower RMSD values measured for the dual-view DTS images as compared to those measured for the single-view DTS images. The imaging experiment with the high-contrast wires shows that while the vertical and oblique wires could be resolved in the lateral view in both single- and dual-view DTS images, the horizontal wire could only be resolved in the dual-view DTS images. This indicates that with single-view DTS, the wire signals spread liberally to off-fulcrum planes and generated wire shadow there. Conclusions: The authors have demonstrated both visually and quantitatively that the dual-view DTS technique can be used to achieve more accurate rendition of the anatomy and to obtain slice images with improved resolution and reduced artifacts as compared to the single-view DTS technique, thus allowing the 3D image data to be viewed in views other than the PA view. These advantages could make the dual-view DTS technique useful in situations where better separation of the objects-of-interest from the off-fulcrum structures or more accurate 3D rendition of the anatomy are required while a regular CT examination is undesirable due to radiation dose considerations.

60 APPLIED LIFE SCIENCES↗