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All sources NASA NTRS DOE OSTI

DOE OSTI2020

Mechanism and Reaction Energy Landscape for Apiose Cross-Linking by Boric Acid in Rhamnogalacturonan II

Rhamnogalacturonan II (RG-II)—the most complex polysaccharide known in nature—exists as a borate cross-linked dimer in the plant primary cell wall. Boric acid facilitates the formation of this cross-link on the apiosyl residues of RG-II’s side chain A. Here, we detail the reaction mechanism for the cross-linking process with ab initio calculations coupled with transition state theory. We determine the formation of the first ester linkage to be the rate-limiting step of the mechanism. Our findings demonstrate that the regio- and stereospecific nature of subsequent steps in the reaction itinerary presents four distinct energetically plausible reaction pathways. This has significant implications for the overall structure of the cross-linked RG-II dimer assembly. Finally, our transition state and reaction path analyses reveal key geometric insights that corroborate previous experimental hypotheses on borate ester formation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Generalising G 2 geometry: involutivity, moment maps and moduli

We analyse the geometry of generic Minkowski N = 1, D = 4 flux compactifications in string theory, the default backgrounds for string model building. In M-theory they are the natural string theoretic extensions of G2 holonomy manifolds. In type II theories, they extend the notion of Calabi-Yau geometry and include the class of flux backgrounds based on generalised complex structures first considered by Graña et al. (GMPT). Using E 7(7) × $\mathbb{R}$ + generalised geometry we show that these compactifications are characterised by an SU(7) ⊂ E 7(7) structure defining an involutive subbundle of the generalised tangent space, and with a vanishing moment map, corresponding to the action of the diffeomorphism and gauge symmetries of the theory. The Kähler potential on the space of structures defines a natural extension of Hitchin’s G 2 functional. Using this framework we are able to count, for the first time, the massless scalar moduli of GMPT solutions in terms of generalised geometry cohomology groups. It also provides an intriguing new perspective on the existence of G 2 manifolds, suggesting possible connections to Geometrical Invariant Theory and stability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1985

Geometric correction of Landsat 4 and 5 Thematic Mapper data

Landsat-4 was launched on July 16, 1982, while the launch of Landsat-5 took place on March 1, 1984. The earth-observing instruments employed were the Multispectral Scanner (MSS), which has flown since 1972 on Landsat satellites, and the Thematic Mapper (TM). The TM provides improved spatial radiance and spectral resolution. The improved capabilities of the TM, the use of different scanning mechanisms relative to the MSS, and the use of a new spacecraft with different mechanical operating characteristics led to a significant challenge in processing the TM and MSS data. The current paper has mainly the objective to present recent results which can provide information regarding the quality of processing as measured against specifications. The results obtained so far for the Thematic Mapper Image Processing System (TIPS), though limited, are found to be quite encouraging as far as the geometric processing of the TM is concerned.

Beyer, E. P.↗

DOE OSTI2023

A mathematical approach to survey electrochemical impedance spectroscopy for aging in lithium-ion batteries

Electrochemical impedance spectroscopy (EIS) is a valuable technique to detect the health status and aging phenomena in lithium-ion batteries (LiB). Equivalent circuit modeling (ECM) is conventionally used when interpreting EIS data and gaining physical insights into the aging mechanisms. However, performing ECM is resource intensive and expert-level of knowledge is usually required to select suitable models and fitting parameters. This article presents a quick and user-friendly data analysis algorithm as an alternative to ECM by mathematically fitting geometric features in Nyquist plots and obtaining the growth trends of the features. The evolving trends in the Nyquist plots, such as chord lengths of the arcs and interception points, are consistent with the growth of resistance components obtained using ECM with R 2 values from 0.67 to 0.99, and therefore can be used as indicators of battery aging. Our results show that the quick-fitting approach is suitable for analyzing a series of EIS data acquired during battery cycling and identifying the underlying aging mechanisms.

Chen, Bor-Rong↗

DOE OSTI2026

Toluene Uptake and Outgassing by a 3D-Printed Silicone and the Impact on Mechanical Performance

Silicone elastomers have advantageous physical properties and are widely used in various applications. Additive manufacturing (AM) of silicones provides additional utility by enabling tunable mechanical and functional properties. However, the performance of these elastomers deteriorates over time with exposure to environmental stressors. Organic solvents and volatile organic compounds (VOCs) are stressors that can cause dimensional changes to silicones with exposure and impact the overall function. Yet, the effects of such exposure on mechanical performance, including load response (LR), are not well understood. Here, in this study, we investigated the impact of a nonpolar solvent, toluene, on AM silicone material properties and compressive load. We observed that AM silicones rapidly absorbed toluene and swelled, leading to an increase in relative LR. Toluene concentration and compression did not affect uptake or swelling rates. In contrast, outgassing rates were slower for compressed coupons compared to uncompressed specimens, attributed to geometric constraints and polymer network changes impacting toluene diffusion outward. Compression also pinned the AM silicones at an enlarged state, significantly reducing relative LR after outgassing. Depending on toluene concentrations and compression, AM silicones can remain robust against toluene exposure and recover their initial printing geometry and mechanical performance after toluene outgassing and polymer relaxation.

Materials science↗

DOE OSTI2023

Investigation on the explosion dynamics of large-format lithium-ion pouch cells

Explosion is the most extreme case of thermal runaway of lithium-ion (Li-ion) batteries. In this study, explosion dynamics of large-format Li-ion cells are investigated experimentally and numerically. Overcharge-to-explosion tests are conducted on 40 Ah Li-ion cells with Li[Ni 0.8 Co 0.1 Mn 0.1 ]O 2 cathode. Based on the explosion physics, shockwave and detonation models are used to characterize the shock effect of the cell explosion and evaluate the explosion equivalent. Von Neumann peak is observed on the pressure curves, and the shockwave velocity is supersonic at this time; the unwrinkled spherical flame phenomenon observed in the experiment indicates that it is detonation. Additionally, a geometric model is established based on the real testing scenario, and the explosion behavior is numerically studied. The characteristics of the explosion dynamics process are interpreted and the propagation mechanism of the shockwave are revealed; the deflagration to detonation transition (DDT) phenomenon in this process is caused by the formation of “hot spots”, and the explosion of the cells eventually turns into stable combustion. Here this study fills the gap in the research on thermal runaway of Li-ion cells, especially in the extreme cases of fire and explosion, and provide useful guidance for battery safety.

42 ENGINEERING↗

DOE OSTI2024

Finite elements for Matérn-type random fields: Uncertainty in computational mechanics and design optimization

This work highlights an approach for incorporating realistic uncertainties into scientific computing workflows based on finite elements, focusing on prevalent applications in computational mechanics and design optimization. We leverage Matérn-type Gaussian random fields (GRFs) generated using the SPDE method to model aleatoric uncertainties, including environmental influences, variating material properties, and geometric ambiguities. Our focus lies on delivering practical GRF realizations that accurately capture imperfections and variations and understanding how they impact the predictions of computational models as well as the shape and topology of optimized designs. Here we describe a numerical algorithm based on solving a generalized SPDE to sample GRFs on arbitrary meshed domains. The algorithm leverages established techniques and integrates seamlessly with the open-source finite element library MFEM and associated scientific computing workflows, like those found in industrial and national laboratory settings. Our solver scales efficiently for large-scale problems and supports various domain types, including surfaces and embedded manifolds. We showcase its versatility through biomechanics and topology optimization applications, emphasizing the potential to influence these domains. The flexibility and efficiency of SPDE-based GRF generation empowers us to run large-scale optimization problems on 2D and 3D domains, including finding optimized designs on embedded surfaces, and to generate design features and topologies beyond the reach of conventional techniques. Moreover, these capabilities allow us to model and quantify geometric uncertainties on reconstructed submanifolds, such as the interpolated surfaces of cerebral aneurysms provided by postprocessing CT scans. In addition to offering benefits in these specific domains, the proposed techniques transcend specific applications and generalize to arbitrary forward and backward problems in uncertainty quantification involving finite elements.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Implications of Local Cathode Structure in Solid-State Batteries

Solid-state batteries (SSBs) are promising candidates for energy storage systems—specifically for automotive applications—owing to their higher energy density and supreme safety. SSBs currently must improve area-specific cathode loadings as well as the electro-chemo-mechanical stability at high voltages. Composite cathodes in SSBs are comprised of active material, ion and electronic conductors, binders, and electronic conducting materials. In addition to experimental limitations with engineering thick cathode architectures, low utilization and chemomechanical degradation of the cathodes limit the performance of composite cathodes. Composite cathodes must optimize several parameters simultaneously to achieve high performances that include loading, electrochemically active surface area, mechanical resilience, and porosity. This chapter summarizes the current state-of-the-art applications with regard to composite cathodes for SSBs and provides insights into cathode architectures using geometric packing models. Tailoring ion and electron transport pathways within the electrode while mitigating operational stresses is crucial for achieving energy-dense cathode structres for SSBs.

Dixit, Marm↗

DOE OSTI2021

Fragile Topology and Flat-Band Superconductivity in the Strong-Coupling Regime

In flat bands, superconductivity can lead to surprising transport effects. The superfluid “mobility”, in the form of the superfluid weight D s , does not draw from the curvature of the band but has a purely band-geometric origin. In a mean-field description, a nonzero Chern number or fragile topology sets a lower bound for D s , which, via the Berezinskii-Kosterlitz-Thouless mechanism, might explain the relatively high superconducting transition temperature measured in magic-angle twisted bilayer graphene (MATBG). For fragile topology, relevant for the bilayer system, the fate of this bound for finite temperature and beyond the mean-field approximation remained, however, unclear. Here, we numerically use exact Monte Carlo simulations to study an attractive Hubbard model in flat bands with topological properties akin to those of MATBG. We find a superconducting phase transition with a critical temperature that scales linearly with the interaction strength. Then, we investigate the robustness of the superconducting state to the addition of trivial bands that may or may not trivialize the fragile topology. Our results substantiate the validity of the topological bound beyond the mean-field regime and further stress the importance of fragile topology for flat-band superconductivity.

2-dimensional systems↗

NASA NTRS1981

Calculation of three-dimensional, inviscid, supersonic, steady flows

A detailed description of a computational program for the evaluation of three dimensional supersonic, inviscid, steady flow past airplanes is presented. Emphasis was put on how a powerful, automatic mapping technique is coupled to the fluid mechanical analysis. Each of the three constituents of the analysis (body geometry, mapping technique, and gas dynamical effects) was carefully coded and described. Results of computations based on sample geometrics and discussions are also presented.

Moretti, G.↗

NASA NTRS1989

On the radio variability of V410 Tauri

The radio flux density of the star V410 Tauri has been monitored at 6 and 2 cm wavelengths at monthly intervals over a one-year period with the VLA. In contrast to earlier observations, the radio emission was typically at the level of roughly 1 mJy with flat or negative spectral indices. No large radio 'flare' events were detected. However, a periodicity analysis of the quiescent data shows statistically significant evidence for a modulation of the radio emission, with a period of 0.933 days, or one-half the optical period reported by Vrba, et al. (1988). If the modulation is real, it would imply that (1) the radio emission is produced either in localized zones on two opposite hemispheres of the star, or in a single, presumably high-latitude, structure that remains visible for an entire rotation period; (2) this zone or zones must be comparable to the stellar radius in size; (3) the energy spectrum of the radiating electrons is stable over long times (greater than 1 yr) but the absolute intensity level in the quiescent state may vary by factors of a few; and (4) the emission solid angle varies with viewing angle of the emission zone. It is suggested that gyrosynchrotron radiation from closed-loop magnetic structures may be responsible for the quasisteady low-level radio emission reported here. A geometric model for the radio emission structure may explain qualitatively the modulation of the radio emission. By analogy with the premain-sequence star DoAr 21, this same physical mechanism may produce both the 'quiescent' and 'flaring' radio emission. The monitoring results suggest that strong radio outbursts, such as were previously observed for V410 Tau, are relatively rare.

Bieging, John H.↗

NASA NTRS1992

Modeling of Euclidean braided fiber architectures to optimize composite properties

Three-dimensional braided fiber reinforcements are a very effective toughening mechanism for composite materials. The integral yarn path inherent to this fiber architecture allows for effective multidirectional dispersion of strain energy and negates delamination problems. In this paper a geometric model of Euclidean braid fiber architectures is presented. This information is used to determine the degree of geometric isotropy in the braids. This information, when combined with candidate material properties, can be used to quickly generate an estimate of the available load-carrying capacity of Euclidean braids at any arbitrary angle.

Armstrong-Carroll, E.↗

NASA NTRS1993

The influence of the hydrologic cycle on the extent of sea ice with climatic implications

Multi-temporal satellite images, field observations, and field measurements were used to investigate the mechanisms by which sea ice melts offshore from the Mackenzie River delta. Advanced Very High Resolution Radiometer (AVHRR) satellite data recorded in 1986 were analyzed. The satellite data were geometrically corrected and radiometrically calibrated so that albedo and temperature values could be extracted. The investigation revealed that sea ice melted approximately 2 weeks earlier offshore from the Mackenzie River delta than along coasts where river discharge is minimal or non-existent. There is significant intra-delta variability in the timing and patterns of ice melt. An estimation of energy flux indicates that 30 percent more of the visible wavelength energy and 25 percent more of the near-infrared wavelength energy is absorbed by water offshore of the delta compared to coastal areas with minimal river discharge. The analysis also revealed that the removal of sea ice involves the following: over-ice-flooding along the coast offshore from river delta channels; under-ice flow of 'warm' river water; melting and calving of the fast ice; and, the formation of a bight in the pack ice edge. Two stages in the melting of sea ice were identified: (1) an early stage where heat is supplied to overflows largely by solar radiation, and (2) a later stage where heat is supplied by river discharge in addition to solar radiation. A simple thermodynamic model of the thaw process in the fast ice zone was developed and parameterized based on events recorded by the satellite images. The model treats river discharge as the source of sensible heat at the base of the ice cover. The results of a series of sensitivity tests to assess the influence of river discharge on the near shore ice are presented.

Dean, Kenneson G.↗

NASA NTRS1993

Design and application of a quasistatic crush test fixture for investigating scale effects in energy absorbing composite plates

A crush test fixture for measuring energy absorption of flat plate specimens from an earlier study was redesigned to eliminate the problem of binding of the load transfer platen with the guide posts. Further modifications were to increase the stroke, and combine the two scaled text fixtures into one. This new crush text fixture was shown to produce load-displacement histories exhibiting well developed sustained crushing loads over long strokes. An experimental study was conducted on two material systems: AS4/3502 graphite/epoxy, and a hybrid AS4-Kevlar/3502 composite. The effect of geometric scaling of specimen size, the effect of ply level and sublaminate-level scaling of the stacking sequence of the full scale specimens, and the effect of trigger mechanism on the energy absorption capability were investigated. The new crush test fixture and flat plate specimens produced peak and sustained crushing loads that were lower than obtained with the old crush text fixture. The trigger mechanism used influenced the specific sustained crushing stress (SSCS). The results indicated that to avoid any reduction in the SSCS when scaling from the 1/2 scale to full scale specimen size, the sublaminate-level scaling approach should be used, in agreement with experiments on tubes. The use of Kevlar in place of the graphite 45 deg plies was not as effective a means for supporting and containing the 0 deg graphite plies for rushing of flat plates and resulted in a drop in the SSCS. This result did not correlate with that obtained for tubes.

Lavoie, J. Andre↗

NASA NTRS1998

Graphite Fiber Textile Preform/Cooper Matrix Composites

The purpose of this research was to produce a finned tube constructed of a highly conductive braided graphite fiber preform infiltrated with a copper matrix. In addition, the tube was to be fabricated with an integral geometry. The preform was integral in the sense that the tube and the fin could be braided to yield one continuous part. This composite component is a candidate for situations with high heat transmitting and radiation requirements. A proof-of-concept finned tube was braided and infiltrated with a copper matrix proving that a viable process was developed to fabricate the desired component. Braiding of high conductivity carbon fibers required much trial-and-error and development of special procedures. There are many tradeoffs between braidability and fiber conductivity. To understand the properties and structure of the braided finned tube, an geometric model of the braid structure was derived. This derivation set the basis for the research because knowing the tow orientations helped decipher the thermal as well as the mechanical and conduction tendencies. Infiltration of the fibers into a copper matrix was a complex procedure, and was performed by TRA, of Salt Lake City, Utah, using a proprietary process. Several batches were fabricated with a final, high quality batch serving as a confirming proof-of-concept.

Filatovs, George J.↗

NASA NTRS2010

Modeling Geometry and Progressive Failure of Material Interfaces in Plain Weave Composites

A procedure combining a geometrically nonlinear, explicit-dynamics contact analysis, computer aided design techniques, and elasticity-based mesh adjustment is proposed to efficiently generate realistic finite element models for meso-mechanical analysis of progressive failure in textile composites. In the procedure, the geometry of fiber tows is obtained by imposing a fictitious expansion on the tows. Meshes resulting from the procedure are conformal with the computed tow-tow and tow-matrix interfaces but are incongruent at the interfaces. The mesh interfaces are treated as cohesive contact surfaces not only to resolve the incongruence but also to simulate progressive failure. The method is employed to simulate debonding at the material interfaces in a ceramic-matrix plain weave composite with matrix porosity and in a polymeric matrix plain weave composite without matrix porosity, both subject to uniaxial cyclic loading. The numerical results indicate progression of the interfacial damage during every loading and reverse loading event in a constant strain amplitude cyclic process. However, the composites show different patterns of damage advancement.

Hsu, Su-Yuen↗

NASA NTRS2017

DNA Repair Domain Modeling Can Predict Cell Death and Mutation Frequency for Wide Range Spectrum of Radiation

Exploration missions to Mars and other destinations raise many questions about the health of astronauts. The continuous exposure of astronauts to galactic cosmic rays is one of the main concerns for long-term missions. Cosmic ionizing radiations are composed of different ions of various charges and energies notably, highly charged energy (HZE) particles. The HZE particles have been shown to be more carcinogenic than low-LET radiation, suggesting the severity of chromosomal aberrations induced by HZE particles is one possible explanation. However, most mathematical models predicting cell death and mutation frequency are based on directly fitting various HZE dose response and are in essence empirical approaches. In this work, we assume a simple biological mechanism to model DNA repair and use it to simultaneously explain the low- and high-LET response using the exact same fitting parameters. Our work shows that the geometrical position of DNA repair along tracks of heavy ions are sufficient to explain why high-LET particles can induce more death and mutations. Our model is based on assuming DNA double strand breaks (DSBs) are repaired within repair domain, and that any DSBs located within the same repair domain cluster into one repair unit, facilitating chromosomal rearrangements and increasing the probability of cell death. We introduced this model in 2014 using simplified microdosimetry profiles to predict cell death. In this work, we collaborated with NASA Johnson Space Center to generate more accurate microdosimetry profiles derived by Monte Carlo techniques, taking into account track structure of HZE particles and simulating DSBs in realistic cell geometry. We simulated 224 data points (D, A, Z, E) with the BDSTRACKS model, leading to a large coverage of LET from ~10 to 2,400 keV/μm. This model was used to generate theoretical RBE for various particles and energies for both cell death and mutation frequencies. The RBE LET dependence is in agreement with experimental data known in human and murine cells. It suggests that cell shape and its orientation with respect to the HZE particle beam can modify the biological response to radiation. Such discovery will be tested experimentally and, if proven accurate, will be another strong supporting evidence for DNA repair domains and their critical role in interpreting cosmic radiation sensitivity.

Viger, Louise↗

NASA NTRS1983

The mechanics of delamination in fiber-reinforced composite materials. Part 2: Delamination behavior and fracture mechanics parameters

Based on theories of laminate anisotropic elasticity and interlaminar fracture, the complete solution structure associated with a composite delamination is determined. Fracture mechanics parameters characterizing the interlaminar crack behavior are defined from asymptotic stress solutions for delaminations with different crack-tip deformation configurations. A numerical method employing singular finite elements is developed to study delaminations in fiber composites with any arbitrary combinations of lamination, material, geometric, and crack variables. The special finite elements include the exact delamination stress singularity in its formulation. The method is shown to be computationally accurate and efficient, and operationally simple. To illustrate the basic nature of composite delamination, solutions are shown for edge-delaminated (0/-0/-0/0) and (+ or - 0/+ or - 0/90/90 deg) graphite-epoxy systems under uniform axial extenstion. Three-dimensional crack-tip stress intensity factors, associated energy release rates, and delamination crack-closure are determined for each individual case. The basic mechanics and mechanisms of composite delamination are studied, and fundamental characteristics unique to recently proposed tests for interlaminar fracture toughness of fiber composite laminates are examined.

Wang, S. S.↗