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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Orientation reversal and the Chern-Simons natural boundary

We show that the fundamental property of preservation of relations, underlying resurgent analysis, provides a new perspective on crossing a natural boundary, an important general problem in theoretical and mathematical physics. This reveals a deeper rigidity aspect of resurgence in a quantum field theory path integral. The physical context here is the non-perturbative completion of complex Chern-Simons theory that associates to a 3-manifold a collection of q-series invariants labeled by Spinc structures, for which crossing the natural boundary corresponds to orientation reversal of the 3-manifold. Our new resurgent perspective leads to a practical numerical algorithm that generates q-series which are dual to unary q-series composed of false theta functions. Until recently, these duals were only known in a limited number of cases, essentially based on Ramanujan’s mock theta functions, and the common belief was that the duals might not even exist in the general case. Resurgence analysis identifies as primary objects Mordell integrals: up to changes of variables, they are Laplace transforms of resurgent functions. Their unique Borel summed transseries decomposition on either side of the Stokes line is simply the unique decomposition into real and imaginary parts. In turn, the latter are combinations of unary q-series in terms of q and its modular counterpart $\overset{\sim }{q}$ , and are resurgent by construction. The Mordell integral is analytic across the natural boundary of the q and $\overset{\sim }{q}$ series, and uniqueness of a similar decomposition which preserves algebraic relations on the other side of the boundary defines the unique boundary crossing of the q series. We demonstrate that this continuation can be efficiently implemented numerically. In the cases where unique mock modular identities are known, they are found by this numerical procedure, but the procedure can go well beyond the known list of identities. A particularly interesting feature of the resurgent approach is that it reveals new aspects, and is very different from other known approaches based on indefinite theta series, Appell-Lerch sums, and representation theory of logarithmic vertex operator algebras.

Chern-Simons theories↗
DOE OSTI2022

Gauge symmetry breaking with fluxes and natural Standard Model structure from exceptional GUTs in F-theory

We give a general description of gauge symmetry breaking using vertical and remainder fluxes in 4D F-theory models. The fluxes can break a geometric gauge group to a smaller group and induce chiral matter, even when the larger group admits no chiral matter representations. We focus specifically on applications to realizations of the Standard Model gauge group and chiral matter spectrum through breaking of rigid exceptional gauge groups E 7 , E 6 , which are ubiquitous in the 4D F-theory landscape. Supplemented by an intermediate SU(5) group, these large classes of models give natural constructions of Standard Model-like theories with small numbers of generations of matter in F-theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

A nonparametric approach to modeling dependence among production parameters for energy cost estimation

Dependence existing among production parameters can significantly affect energy costs. For material removal processes, processing times and material amounts to be cut have positive dependence, and the dependence can affect energy costs by varying a peak electricity load. Existing methods to model the dependence of production parameters are based on parametric approaches that cannot accurately represent the dependence due to the rigid nature of parametric models. To address this issue, this study proposes a method to quantify dependence among manufacturing parameters through the application of the empirical copula to the dependence between the milling processing time and the amount of volume to be cut. The proposed method is illustrated by a case study of a manufacturing facility consisting of milling machines; a total of 27 scenarios are simulated for energy cost estimations. The case study clearly shows that the proposed method can capture the dependence between the milling parameters more accurately than a conventional dependence measure from parametric correlation models. Furthermore, the findings from this study would be useful to estimate energy costs in that the proposed method provides a better fit to real production data than conventional parametric approaches can.

42 ENGINEERING↗
DOE OSTI2021

Spontaneous rearrangement of acetylated xylan on hydrophilic cellulose surfaces

The interaction of xylan, an abundant plant polysaccharide, with cellulose microfibrils is essential for secondary cell wall strength. A deeper understanding of these interactions is crucial both to improve our understanding of plant cell wall architecture and to design alternate strategies to overcome cellulose recalcitrance for the production of biofuels and sustainable biomaterials. Naturally occurring acetate or glucuronic acid substitutions on xylan have been shown to influence xylan-cellulose interactions. In this work, we use unrestrained molecular dynamics simulations to determine the interactions with the (110) hydrophilic face of cellulose fibers of four different xylans. In the absence of cellulose, all xylans, independent of the substitution pattern, adopt a highly flexible threefold helical screw conformation. However, when xylan is spatially close to a cellulose surface 1,2 linked acetyl xylans (2AcX) adopt rigid twofold helical screw conformations. The 2AcX conformations are primarily stabilized by interactions between the acetylated oxygen and the glycosidic linkage with C-O6 of cellulose. In contrast, the glycosidic oxygens and acetyl decorations for 1,3 linked acetyl groups (3AcX) are oriented away from the cellulose surface and the 3AcX xylans maintain threefold helical screw conformations on the cellulose surface. Our results show that evenly spaced chemical functionalization (with acetyl groups) and the position of substitution (1,2) on xylan backbone play key roles in tuning the xylan-cellulose interactions to stabilize the twofold helical screw conformations of xylan on the cellulose surface. A comparison with previous experimental findings further suggests that 1,2 substitutions induce twofold helical screw conformations of xylan on the cellulose surface irrespective of the chemical nature of the substituent, while 1,3 substitutions primarily bind lignin in threefold helical screw conformations rather than cellulose in plant cell walls.

1,2 Ac↗
DOE OSTI2024

Matrix polysaccharides affect preferred orientation of cellulose crystals in primary cell walls

The spatial organization and interactions of constituent components influence cell growth and determine physical and chemical properties of the cell wall, including its rigidity, flexibility, and degradability. Elucidating the interactions between cell wall polysaccharides is crucial for advancing our knowledge of how cell walls are assembled and for designing approaches to efficiently break down cell walls to produce renewable energy and biomaterials. Here, we investigated the effect of defects in the biosynthesis of cell wall components on the nanoscale organization of cellulose in primary cell walls through grazing incidence wide angle X-ray scattering (GIWAXS) measurements of hypocotyls of wild type Arabidopsis thaliana and of cellulose, pectin, and xyloglucan (hemicellulose) deficient mutants. GIWAXS reveals changes in lattice spacings, coherence lengths, and relative crystalline content for cellulose between wild type and mutant plants. In addition, X-ray pole figures constructed using GIWAXS and X-ray diffraction (XRD) rocking scans quantify an emerging measure of cellulose organization, the degree of preferred orientation (texture) of cellulose crystals with respect to the cell wall plane. Comparing X-ray pole figures from pectin-deficient and xyloglucan-deficient mutants to that of wild type plants reveals that cellulose texture is disrupted in pectin-deficient mutants, but not in xyloglucan mutants. Furthermore, our results indicate that a deficiency of pectin during cell wall biosynthesis alters cellulose organization in plant cell walls.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Discrete element model for powder grain interactions under high compressive stress

A reduced order, nonlocal model is proposed for the contact force between initially spherical particles under compression. The model in effect provides the normal component of the interaction force between elements in the discrete element method (DEM). It is applicable to high relative density and large stress in powder compaction. It takes into account the mutual interaction between multiple points of contact, in contrast to the usual assumption in DEM of pair interactions. The mathematical form of the model is derived from a variational formulation that leads to the momentum balance for the forces on each grain. The model is calibrated mainly using detailed three dimensional peridynamic simulations of single grains under compressive loading by rigid plates that move radially with prescribed velocity. This calibration takes into account the large deformation and fracture of the grains. The interaction model also includes terms for the unloading behavior and adhesion. Finally, as validation, the model is applied to test data on the compaction of microcrystalline cellulose bulk powder.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Toho-1 β-lactamase: backbone chemical shift assignments and changes in dynamics upon binding with avibactam

Backbone chemical shift assignments for the Toho-1 β-lactamase (263 amino acids, 28.9 kDa) are reported based on triple resonance solution-state NMR experiments performed on a uniformly 2 H, 13 C, 15 N-labeled sample. These assignments allow for subsequent site-specific characterization at the chemical, structural, and dynamical levels. At the chemical level, titration with the non-β-lactam β-lactamase inhibitor avibactam is found to give chemical shift perturbations indicative of tight covalent binding that allow for mapping of the inhibitor binding site. At the structural level, protein secondary structure is predicted based on the backbone chemical shifts and protein residue sequence using TALOS-N and found to agree well with structural characterization from X-ray crystallography. At the dynamical level, model-free analysis of 15 N relaxation data at a single field of 16.4 T reveals well-ordered structures for the ligand-free and avibactam-bound enzymes with generalized order parameters of ~0.85. Complementary relaxation dispersion experiments indicate that there is an escalation in motions on the millisecond timescale in the vicinity of the active site upon substrate binding. The combination of high rigidity on short timescales and active site flexibility on longer timescales is consistent with hypotheses for achieving both high catalytic efficiency and broad substrate specificity: the induced active site dynamics allows variously sized substrates to be accommodated and increases the probability that the optimal conformation for catalysis will be sampled.

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

Fully Integrated Ultra-thin Intraoperative Micro-imager for Cancer Detection Using Upconverting Nanoparticles

Abstract Purpose Intraoperative detection and removal of microscopic residual disease (MRD) remain critical to the outcome of cancer surgeries. Today’s minimally invasive surgical procedures require miniaturization and surgical integration of highly sensitive imagers to seamlessly integrate into the modern clinical workflow. However, current intraoperative imagers remain cumbersome and still heavily dependent on large lenses and rigid filters, precluding further miniaturization and integration into surgical tools. Procedures We have successfully engineered a chip-scale intraoperative micro-imager array—without optical filters or lenses—integrated with lanthanide-based alloyed upconverting nanoparticles (aUCNPs) to achieve tissue imaging using a single micro-chip. This imaging platform is able to leverage the unique optical properties of aUCNPs (long luminescent lifetime, high-efficiency upconversion, no photobleaching) by utilizing a time-resolved imaging method to acquire images using a 36-by-80-pixel, 2.3 mm $$\times$$ × 4.8 mm silicon-based electronic imager micro-chip, that is, less than 100-µm thin. Each pixel incorporates a novel architecture enabling automated background measurement and cancellation. We have validated the performance, spatial resolution, and the background cancellation scheme of the imaging platform, using resolution test targets and mouse prostate tumor sample intratumorally injected with aUCNPs. To demonstrate the ability to image MRD, or tumor margins, we evaluated the imaging platform in visualizing a single-cell thin section of the injected prostate tumor sample. Results Tested on USAF resolution targets, the imager is able to achieve a resolution of 71 µm. We have also demonstrated successful background cancellation, achieving a signal-to-background ratio of 8 when performing ex vivo imaging on aUCNP-injected prostate tumor sample, improved from originally 0.4. The performance of the imaging platform on single-cell layer sections was also evaluated and the sensor achieved a signal-to-background ratio of 4.3 in resolving cell clusters with sizes as low as 200 cells. Conclusion The imaging system proposed here is a scalable chip-scale ultra-thin alternative for bulky conventional intraoperative imagers. Its novel pixel architecture and background correction scheme enable visualization of microscopic-scale residual disease while remaining completely free of lenses and filters, achieving an ultra-miniaturized form factor—critical for intraoperative settings.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Super Resolution Digital Image Correlation (SR-DIC): an Alternative to Image Stitching at High Magnifications

Abstract Background High-resolution Digital Image Correlation (DIC) measurements have previously been produced by stitching of neighboring images, which often requires short working distances. Separately, the image processing community has developed super resolution (SR) imaging techniques, which improve resolution by combining multiple overlapping images. Objective This work investigates the novel pairing of super resolution with digital image correlation, as an alternative method to produce high-resolution full-field strain measurements. Methods First, an image reconstruction test is performed, comparing the ability of three previously published SR algorithms to replicate a high-resolution image. Second, an applied translation is compared against DIC measurement using both low- and super-resolution images. Third, a ring sample is mechanically deformed and DIC strain measurements from low- and super-resolution images are compared. Results SR measurements show improvements compared to low-resolution images, although they do not perfectly replicate the high-resolution image. SR-DIC demonstrates reduced error and improved confidence in measuring rigid body translation when compared to low resolution alternatives, and it also shows improvement in spatial resolution for strain measurements of ring deformation. Conclusions Super resolution imaging can be effectively paired with Digital Image Correlation, offering improved spatial resolution, reduced error, and increased measurement confidence.

Hansen, R. S.↗
DOE OSTI2021

Robust perfluorinated porous organic networks: Succinct synthetic strategy and application in chlorofluorocarbons adsorption

Fluorinated porous organic networks (F-PONs) have demonstrated unique properties and applications, but approaches capable of affording F-PONs with high fluorine content and robust nanoporous architecture under metal-free and easy handling conditions are still rarely reported. Herein, using polydivinylbenzene (PDVB) as an easily available precursor, a novel and straightforward approach was developed to afford F-PONs via a dehydrative Friedel-Crafts reaction using perfluorinated benzylic alcohols as the cross-linking agent promoted by Brønsted acid (trifluoromethanesulfonic acid. Furthermore, the afforded material (F-PDVB) featured high fluorine content (22 at.%), large surface area (771 m 2 ∙g -1 ), and good chemical/thermal stability, rendering them as promising candidates for the adsorption of CO 2 , hydrocarbons, fluorocarbons, and chlorofluorocarbons, with weight capacities up to 520 wt% being achieved. This simple methodology can be extended to fabricate fluorinated hyper-crosslinked polymers (F-HCPs) from rigid aromatic monomers. The progress made in this work will open new opportunities to further expand the involvement of fluorinated materials in large scale applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Inelastic peridynamic model for molecular crystal particles

The peridynamic theory of solid mechanics is applied to modeling the deformation and fracture of micrometer-sized particles made of organic crystalline material. A new peridynamic material model is proposed to reproduce the elastic–plastic response, creep, and fracture that are observed in experiments. The model is implemented in a three-dimensional, meshless Lagrangian simulation code. In the small deformation, elastic regime, the model agrees well with classical Hertzian contact analysis for a sphere compressed between rigid plates. Under higher load, material and geometrical nonlinearity is predicted, leading to fracture. Finally, the material parameters for the energetic material CL-20 are evaluated from nanoindentation test data on the cyclic compression and failure of micrometer-sized grains.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Path-Integrated X-Ray Digital Image Correlation using Synthetic Reference Images

X-rays can provide images when an object is visibly obstructed, allowing for motion measurements via x-ray digital image correlation (DIC). However, x-ray images are path-integrated and contain data for all objects between the source and detector. If multiple objects are present in the x-ray path, conventional DIC algorithms may fail to correlate the x-ray images. A new DIC algorithm called path-integrated (PI)-DIC addresses this issue by reformulating the matching criterion for DIC to account for multiple, independently-moving objects. PI-DIC requires a set of reference x-ray images of each independent object. However, due to experimental constraints, such reference images might not be obtainable from the experiment. Here, this work focuses on the reliability of synthetically-generated reference images, in such cases. A simplified exemplar is used for demonstration purposes, consisting of two aluminum plates with tantalum x-ray DIC patterns undergoing independent rigid translations. Synthetic reference images based on the “as-designed” DIC patterns were generated. However, PI-DIC with the synthetic images suffered some biases due to manufacturing defects of the patterns. A systematic study of seven identified defect types found that an incorrect feature diameter was the most influential defect. Synthetic images were re-generated with the corrected feature diameter, and PI-DIC errors were improved by a factor of 3-4. Final biases ranged from 0.00-0.04 px, and standard uncertainties ranged from 0.06-0.11 px. In conclusion, PI-DIC accurately measured the independent displacement of two plates from a single series of path-integrated x-ray images using synthetically-generated reference images, and the methods and conclusions derived here can be extended to more generalized cases involving stereo PI-DIC for arbitrary specimen geometry and motion. This work thus extends the application space of x-ray imaging for full-field DIC measurements of multiple surfaces or objects in extreme environments where optical DIC is not possible.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Robust and optimal alignment of high-dimensional data using maximum likelihood estimation through a random sample consensus framework

Abstract Correcting spatial orientations of groups of high-dimensional data sets such that they are all in a consistent coordinate system is often a time-consuming and error-prone process. Automation of this process can be accomplished by using Generalized Procrustes Analysis to estimate the relative orientations among a population of high-dimensional data sets. A least squares Procrustes solution is applied through a maximum likelihood estimation and random sample consensus framework for robustness. The likelihood model is comprised of a mixture distribution where inliers are modeled using t -distribution and outliers from a uniform distribution. Applications will focus on a synthetic data set that emulates triaxial acceleration data and also real shock data from a population of triaxial accelerometers. Outliers represent either non-rigid body responses, environmental noise, and/or sensor and data acquisition issues. The intended application for the methodology is to robustly automate the rotation of populations of experimentally collected triaxial accelerometer data sets to a single global coordinate system.

LOSAC↗
DOE OSTI2023

Non-linear Wire Rope Isolator Model to Enhance Transportation Simulation of Fragile Equipment

Abstract Introduction Wire rope isolators are often used as means of vibration isolation for the transportation of fragile machine equipment. When deployed as suspension systems in a transportation scenario, a simple spring–damper model is often used to predict the dynamic loads that act on the structure being transported. However, this simple model has proved to be too simplistic to be used in the development of an accurate numerical model that can predict the vibration levels experienced by the inner components of fragile equipment during its transportation. This paper describes the experimental tests conducted on a wire rope isolator used for the transportation of the prototype SSR1 cryomodule. Materials and methods A hysteretic Bouc–Wen model has been used to analytically describe the force–deformation relationship of the wire rope isolators. The developed model of the isolator has been implemented in a larger model to simulate the actual transportation of the prototype SSR1 cryomodule, a section of the new PIP-II linear accelerator under construction at Fermilab. A series of multibody dynamic simulations with rigid and flexible components was used to numerically determine the acceleration of some critical components. Results and conclusions An actual experimental transportation was simulated using two numerical models: the developed Bouc–Wen model and a conventional spring–damper model. It is shown how the Bouc–Wen formulation of the isolator characteristics drastically improves the correspondence between experimental and simulated results if compared to a spring–damper model, especially in the range of 0–30 Hz which is the most critical for transportation problems.

42 ENGINEERING↗
DOE OSTI2022

Unveiling the origins of work-hardening enhancement and mechanical instability in laser shock peened titanium

Laser shock-peening (LSP) produces complex gradients in microstructures and residual stresses, which enables fabrication of metallic engineering components with superior mechanical properties. In this work, we use non-destructive and spatially resolved high-energy X-ray diffraction (HE-XRD) to investigate the influences of LSP on microstructure, surface topography, and residual stress for high purity titanium plates. LSP is found to produce large compressive in-plane residual stresses near the peened surface which monotonically decay to zero about 2.5 mm below the surface. These properties were also tracked during in-situ tensile loading, allowing stress partitioning and work-hardening rates to be measured as a function of depth. The surface region is found to have the highest work-hardening rate and remain mechanically stable up to sample failure. In addition, a crystal rigid rotation along a transversal axis of about 27 & nbsp; was observed at large applied strain near the surface region, which is attributed to the formation of denser dispersed shear bands. Furthermore, a sudden drop in tensile stress was observed at a depth of similar to 160 mu m from the LSP surface, indicating the formation of a localized mechanical instability zone (LMIZ). The origin of this LMIZ could be attributed to the increase in shear stress induced by a load transfer from LSP surface due to the formation of denser dispersed shear bands. These observations indicate a localized transition in deformation behavior has occurred from dispersed shear banding to LMIZ and homogeneous deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Formation of misfit dislocation arrays and helium nanochannels near copper surface assisted by high-temperature graphene deposition

Misfit dislocation arrays (MDAs) at semi-coherent heterogeneous interface have been demonstrated effectiveness to trap and then outgas helium (He) for alleviating void swelling in metals, but limited by atomic-level thin film deposition that is difficult to scale-up for industrial production. In this work, we proposed an innovative strategy that could generate semi-coherent homophase interfaces in a same grain by varying surface energy density assisted by high-temperature graphene (Gr) deposition. This strategy transforms strain energy and surface energy, two originally distinctive processes into successive processes, and demonstrates experimentally and theoretically by introducing {111} copper (Cu) in a {100} Cu grain. Subsequent He implantation and electrical resistivity measurement results suggest that high-density MDAs originated at this {111}/{100} interface could form stable He nanochannels near Cu surface with Gr assistance, manifesting by ultra-low increased ratio of the electrical resistivity (i.e. ~3800% of Cu vs. ~90% of Gr/Cu) after He implantation. Finally, the present findings may provide a new strategy for efficiently managing He and achieving surface protection of advanced metals, merely by depositing a super-rigid material on metal surface to greatly reduce surface energy density.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Microstructure effects on high velocity microparticle impacts of copper

Constitutive models can fail to predict high-rate deformation behavior due to their inability to account for microstructural effects. In part, this is because of a dearth of experimental benchmarking data in the high strain-rate, low pressure regime, since many high-rate experiments also probe a region of strong shockwaves, at which point microstructure effects no longer play a primary role. This work uses laser-induced particle impact testing to quantitatively study high velocity impacts of small, rigid alumina microspheres on flat copper substrates with varying amounts of initial cold work in the weak shock regime, but at very high strain rates up to ~10 7 s –1 . Through paired experiments and numerical simulations, this work shows that the initial microstructure condition can have significant influence on dynamical mechanical properties in this range. Specifically, prior work hardening of the copper substrate leads to increased rebounding of the microparticles (i.e., less plastic dissipation in the impact) as well as smaller craters. Each of these experimental measurables can be converted into a strength measure, i.e., the dynamic yield strength or dynamic hardness, respectively, neither of which is well predicted consistently by existing constitutive laws. The general trend of hardening can be captured by such models by incorporating an existing “pre-strain,” suggesting that future calibration of the materials parameters may yield a good fit over a broader range of conditions. Our results emphasize the importance of reporting the microstructural condition in dynamic studies, as well as the necessity of accounting for these factors when formulating and optimizing constitutive models.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hierarchical domain structures in buckled ferroelectric free sheets

Flat elastic sheets tend to display wrinkles and folds. From pieces of clothing down to two-dimensional crystals, these corrugations appear in response to strain generated by sheet compression or stretching, thermal or mechanical mismatch with other elastic layers, or surface tension. Extensively studied in metals, polymers and, — more recently — in van der Waals exfoliated layers, with the advent of thin single crystal freestanding films of complex oxides, researchers are now paying attention to novel microstructural effects induced by bending ferroelectric-ferroelastics, where polarization is strongly coupled to lattice deformation. Here we show that wrinkle undulations in BaTiO3 sheets bonded to a viscoelastic substrate transform into a buckle delamination geometry when transferred onto a rigid substrate. Using spatially resolved techniques at different scales (Raman, scanning probe and electron microscopy), we show how these delaminations in the free BaTiO3 sheets display a self-organization of ferroelastic domains along the buckle profile that strongly differs from the more studied sinusoidal wrinkle geometry. Moreover, we disclose the hierarchical distribution of a secondary set of domains induced by the misalignment of these folding structures from the preferred in-plane crystallographic orientations. Our results disclose the relevance of the morphology and orientation of buckling instabilities in ferroelectric free sheets, for the stabilization of different domain structures, pointing to new routes for domain engineering of ferroelectrics in flexible oxide sheets.

36 MATERIALS SCIENCE↗