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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

A Review on Lignin Liquefaction: Advanced Characterization of Structure and Microkinetic Modeling

Lignin liquefaction microkinetics is a move toward a more first principles (i.e., ab initio) based understanding at the molecular level in reaction engineering. While the microkinetic modelling of reactions to obtain kinetic rate parameters of chemical reactions have been widely used in the field of gas phase combustion and heterogeneous catalysis, this approach has not been as thoroughly developed in the area of biomass thermochemical reactions (e.g., lignin pyrolysis, hydrothermal liquefaction). The difficulties in establishing the structure of complex heterogeneous materials, like lignin, is perhaps the main challenge in developing rational microkinetic descriptions of biomass thermochemical reactions. In this manuscript we review the current state of the art and the challenges to develop microkinetic models for lignin liquefaction technologies (e.g., pyrolysis, hydrothermal liquefaction, solvolysis). A general strategy for the development of microkinetic models for lignin liquefaction technologies is discussed. Here, the first hurdle is to obtain sufficiently rich experimental data of lignin underlying polymeric structure and methodologies to use this data to build realistic lignin structural representations. Some analytical techniques for lignin structural characterization and their associated data, as well as a correlation for calculating the degree of macromolecular lignin branching are discussed. The presence of small lignin oligomeric structures and the role of these structures in lignin pyrolysis is also addressed. The ways in which elementary deconstruction and repolymerization reactions occur within this structure to form a liquid intermediate, and how these deconstruction products continue to interact with each other until they are removed from the liquid intermediate is thoroughly discussed. Further, experimental work with model compounds and the effect of reaction parameters (e.g., temperature, pressure, vapor residence time) are reviewed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

An Efficient Inverse Finite Element Method for Shape and Stress Sensing of Laminated Composite and Sandwich Plates and Shells

The inverse Finite Element Method (iFEM) is a revolutionary methodology for real-time reconstruction of full-field structural displacements and stresses in structures that are instrumented with strain sensors. This inverse problem is commonly referred to as shape and stress sensing, which is well-recognized as an enabling technology for structural health monitoring systems. In this study, an improved iFEM formulation is proposed for shape and stress sensing of laminated composite and sandwich plates and shells. The formulation includes the kinematics of a shear deformation plate theory known as Refined Zigzag Theory (RZT) as its baseline. The present iFEM formulation is based upon the minimization of a weighted-least-squares functional that uses the complete set of section strains of RZT. The improved iFEM methodology is applicable for shape and stress sensing of thin and moderately thick plate and shell structures involving a relatively small number of strain gauges. The main advantage of the current formulation is that highly accurate through-the-thickness distributions of displacements, strains, and stresses are attainable using an element based on simple C0-continuous displacement interpolation functions. A three-node inverseshell element, named i3-RZT, is developed. Two example problems are examined in detail: (1) a simply supported rectangular laminated composite plate and (2) a wedge structure with a hole near one of the clamped ends. For both problems, the experimental strain data are generated numerically by the direct finite element analysis using high-fidelity discretizations. These strains are then regarded as the experimental strains obtained from surface mounted strain gauges or embedded fiber Bragg grating (FBG) sensors. The numerical results demonstrate the superior capability and potential applicability of the i3- RZT/iFEM methodology for performing accurate shape and stress sensing of complex composite structures.

Kefal, Adnan↗
DOE OSTI2023

Characterization of two distinct neutrophil serine protease–binding modes within a Staphylococcus aureus innate immune evasion protein family

Extracellular adherence protein domain (EAPs) proteins are a class of innate immune evasion proteins secreted by the human pathogen Staphylococcus aureus. EAPs are potent and selective inhibitors of cathepsin-G (CG) and neutrophil elastase (NE), which are the two most abundant neutrophil serine proteases (NSPs). Previous work from our group has shown that the prototypical EAP, EapH1, relies on plasticity within a single inhibitory site to block the activities of CG and NE. However, whether other EAPs follow similar structure–function relationships is unclear. To address this question, we studied the inhibitory properties of the first (Eap1) and second (Eap2) domains of the modular extracellular adherence protein of S. aureus and determined their structures when bound to CG and NE, respectively. We observed that both Eap1 and Eap2 displayed time-dependent inhibition of CG (on the order of 10 -9 M) and of NE (on the order of 10 -10 M). We also found that whereas the structures of Eap1 and Eap2 bound to CG showed an overall inhibitory mode like that seen previously for EapH1, the structures of Eap1 and Eap2 bound to NE revealed a new inhibitory mode involving a distal region of the EAP domain. Using site-directed mutagenesis of Eap1 and Eap2, along with enzyme assays, we confirmed the roles of interfacial residues in NSP inhibition. Taken together, our work demonstrates that EAPs can form structurally divergent complexes with two closely related serine proteases and further suggests that certain EAPs may be capable of inhibiting two NSPs simultaneously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Chandra X-ray spectroscopy of the focused wind in the Cygnus X-1 system: III. Dipping in the low/hard state

We present an analysis of three Chandra High Energy Transmission Gratings observations of the black hole binary Cyg X-1/HDE 226868 at different orbital phases. The stellar wind that is powering the accretion in this system is characterized by temperature and density inhomogeneities including structures, or “clumps”, of colder, more dense material embedded in the photoionized gas. As these clumps pass our line of sight, absorption dips appear in the light curve. We characterize the properties of the clumps through spectral changes during various dip stages. Comparing the silicon and sulfur absorption line regions (1.6–2.7 keV ≡ 7.7–4.6 Å) in four levels of varying column depth reveals the presence of lower ionization stages, i.e., colder or denser material, in the deeper dip phases. The Doppler velocities of the lines are roughly consistent within each observation, varying with the respective orbital phase. This is consistent with the picture of a structure that consists of differently ionized material, in which shells of material facing the black hole shield the inner and back shells from the ionizing radiation. The variation of the Doppler velocities compared to a toy model of the stellar wind, however, does not allow us to pin down an exact location of the clump region in the system. This result, as well as the asymmetric shape of the observed lines, point at a picture of a complex wind structure.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2018

Remote Optical Recession Measurement of Orion Thermal Protection System

For the Orion Multi-Purpose Crew Vehicle (MPCV) project, NASA is minimizing the use of onboard diagnostics, especially external sensors that penetrate the structure. Nonetheless, there is a desire to measure the Thermal Protection System (TPS) recession during reentry. One noninvasive technique currently under investigation is the insertion of indicator metals into the heatshield at varied depths and spatial locations. A remote (airborne) spectrometer detects the emissions from the ionized metal to reveal the time (thus depth) of the metal release. Innovative processing enables the emission features from trace amounts of the selected metals to be reliably detected against the complex and structured spectral background of the shock layer and ablated TPS material. The con-cept has been proven viable through ground testing at NASA HyMETS and AHF arc jet facilities using the Orion TPS material (Avcoat). This presentation highlights the parametric testing that was conducted to select the optimal indicator metals and to assess the accuracy of remote recession measurements using this technique. The CONOPS for integrating the technique into the Orion flight tests is also presented. This includes the onboard indicator metal "seeded plugs" and the offboard airborne sensor platform that would be deployed.

Scriven, Gordon↗
NASA NTRS2019

Chandra X-Ray Spectroscopy of the Focused Wind in the Cygnus X-1 System III. Dipping in the Low/Hard State

We present an analysis of three Chandra High Energy Transmission Gratings observations of the black hole binary CygX-1/HDE 226868 at different orbital phases. The stellar wind that is powering the accretion in this system is characterized by temperature and density in homogeneities including structures, or “clumps”, of colder, more dense material embedded in the photoionized gas. As these clumps pass our line of sight, absorption dips appear in the light curve. We characterize the properties of the clumps through spectral changes during various dip stages. Comparing the silicon and sulfur absorption line regions (1.6–2.7 keV Ξ 7.7–4.6 Å) in four levels of varying column depth reveals the presence of lower ionization stages, i.e., colder or denser material, in the deeper dip phases. The Doppler velocities of the lines are roughly consistent within each observation, varying with the respective orbital phase. This is consistent with the picture of a structure that consists of differently ionized material, in which shells of material facing the black hole shield the inner and back shells from the ionizing radiation. The variation of the Doppler velocities compared to a toy model of the stellar wind, however, does not allow us to pin down an exact location of the clump region in the system. This result, as well as the asymmetric shape of the observed lines, point at a picture of a complex wind structure.

Cyg X-1↗
DOE OSTI2024

Nonlinear elasticity with the Shifted Boundary Method

Here, we propose a new unfitted/immersed computational framework for nonlinear solid mechanics, which bypasses the complexities associated with the generation of CAD representations and subsequent body-fitted meshing. This approach allows to speed up the cycle of design and analysis in complex geometry and requires relatively simple computer graphics representations of the surface geometries to be simulated, such as the Standard Tessellation Language (STL format). Complex data structures and integration on cut elements are avoided by means of an approximate boundary representation and a modification (shifting) of the boundary conditions to maintain optimal accuracy. An extensive set of computational experiments in two and three dimensions is included.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Layer-Dependent Electronic Structure of Atomically Resolved Two-Dimensional Gallium Selenide Telluride

Alloying two-dimensional (2D) semiconductors provides a powerful method to tune their physical properties, especially those relevant to optoelectronic applications. However, as the crystal structure becomes more complex, it becomes increasingly difficult to accurately correlate response characteristics to detailed atomic structure. We investigate, via annular dark-field scanning transmission electron microscopy, electron energy loss spectroscopy, and second harmonic generation, the layered III-VI alloy GaSe 0.5 Te 0.5 as a function of layer number. The local atomic structure and stacking sequence for different layers is explicitly determined. We complement the measurements with first-principles calculations of the total energy and electronic band structure of GaSe 0.5 Te 0.5 for different crystal structures and layer number. The electronic band gap as well as the π and π + σ plasmons are found to be sensitive to layer number.

2D semiconductor alloys↗
NASA NTRS2005

Dynamic Deployment Simulations of Inflatable Space Structures

The feasibility of using Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method in LSDYNA to simulate the dynamic deployment of inflatable space structures is investigated. The CV and ALE methods were used to predict the inflation deployments of three folded tube configurations. The CV method was found to be a simple and computationally efficient method that may be adequate for modeling slow inflation deployment sine the inertia of the inflation gas can be neglected. The ALE method was found to be very computationally intensive since it involves the solving of three conservative equations of fluid as well as dealing with complex fluid structure interactions.

Wang, John T.↗
DOE OSTI2025

Structural and Electronic Tuning of Luminescent Zn II Complexes Based on an o -Terphenyl Ligand Motif

Here, the structural and photophysical properties of five chiral Zn complexes incorporating a carbazolate (Cz) donor that is electronically decoupled from a pyridyl acceptor by an ortho -connection to a bridging phenylene group are presented. The bidentate ligand in the unsubstituted bis-ligated parent complex was methylated at key positions to constrain the torsional freedom of the donor/acceptor moieties, resulting in three structurally modified bis-ligated derivatives, all exhibiting energy gaps between the singlet and triplet excited states (ΔE ST ) between 22 and 27 meV. Methylation improves the photoluminescence quantum yield (up to 30% in solution), while the low ΔE ST of these complexes allows for dual-emission properties in all of the bis-ligated derivatives. Structural modification of the Cz/pyridyl ligand was also investigated by linking the unsubstituted bidentate ligand to generate a tetradentate, tetrapodal ligand. The solution-state structure of the tetradentate ligand is similar in its free and ligated forms, featuring a binding site reminiscent of enzymes and metal-sequestering ligands. The resulting tetradentate complex [Zn(N 2 R 2 )] shows enhanced through-bond conjugation, increasing the ΔE ST to 89 meV, thereby eliminating the dual-emission characteristics of the bis-ligated complexes. Furthermore, this complex shows a 50-fold improvement in hydrolytic stability in organic solution relative to the parent complex. These compounds and their analyses are intended to enrich the understanding of compounds exhibiting through-space charge transfer and guide the search for earth-abundant metal complexes for applications in photosensitization and luminescence.

aromatic compounds↗
NASA NTRS1976

Development of solar active regions

The birth, growth, and decay of solar active regions are described. The appearance of active regions in different atmospheric layers is examined, and the coronal extension of active regions is considered. The use of Skylab soft X-ray and extreme UV observations for studying the complex loop structure of active regions in the solar corona and the sensitive reactions of the upper atmospheric layers to newly emerging flux is explained. It was found that well developed active regions are much bigger in the corona than in the underlying sunspot groups and plages, and that many of the active regions are connected with others through systems of magnetic field lines, occasionally visible in soft X-rays. These interconnections, which may survive several solar rotations, indicate bigger complexes on the sun than one individual active region.

Svestka, Z.↗
DOE OSTI2022

Materials design, synthesis, and transport properties of disordered rare-earth Zintl bismuthides with the anti -Th 3 P 4 structure type

The synthesis, structural elucidation, and transport properties of the extended series Ca 4–x RE x Bi 3 (RE = Y, La–Nd, Sm, Gd–Tm, and Lu; x ≈ 1) and Ca 4–x RE x Bi 3–δ Sb δ (RE = La, Ho, Er, and Lu; x ≈ 1, δ ≈ 1.5) are presented. Structural elucidation is based on single-crystal X-ray diffraction data and confirms the chemical drive of Ca4Bi3 with the cubic anti-Th 3 P 4 structure type (space group I4 ¯3d, no. 220, Z = 4) into a Zintl phase by the introduction of trivalent rare-earth atoms. The structure features complex bonding, heavy elements, and electron count akin to that of valence-precise semiconductors, making it an ideal target for thermoelectrics development. Introducing crystallographic site disorders at the cation site for the Ca 4–x RE x Bi 3 phase and both the cation and anion sites for the Ca 4–x RE x Bi 3–δ Sb δ phase brings about additional desirable characteristics for thermoelectric materials in the context of tuning knobs for lowering thermal conductivity. Electronic structure calculations of idealized Ca 3 YBi 3 and Ca 3 LaBi 3 compounds indicate the opening of indirect bandgaps at the Fermi level with magnitudes Eg = 0.38 eV and 0.57 eV, respectively. The electrical resistivity ρ(T) of some of the investigated phases measured on single crystals evolve in a metallic manner with magnitudes of order 1.4 mΩ cm near 500 K, thus supporting the notion of a degenerate semiconducting state, with the temperature dependence of the Seebeck coefficient α(T) suggesting the p-type behavior. Furthermore, the low electrical resistivity and the realization of a degenerate semiconducting state in the title phases present a window of opportunity for optimizing their carrier concentrations for enhanced thermoelectric performance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine Learning Inference of Random Medium Properties

Earth materials are heterogeneous across a range of spatial scales, but the resolvability of small structures is limited by sparse data coverage, noise, bandlimitedness, and other difficulties. In practice, heterogeneities below a certain size cannot be recovered from seismic data except through statistical medium descriptions, which even then can be difficult to uniquely determine. To improve the characterization of such heterogeneities, we develop a novel supervised machine learning (ML) model that provides insight about the recoverability of statistical medium properties from elastic waveform data and succeeds despite cycle-skipping and other challenges well known from elastic waveform inversion. We demonstrate the approach using random media generated by superimposing self-affine random variations on homogeneous and layered background structures. After training on sparsely-recorded, high-frequency waveforms from hundreds of different random medium realizations, we show the ability of our ML model to recover correlation lengths and other statistical properties of interest to near-surface and crustal seismology, among other fields. For frequency passbands and spatial offsets encountered in seismology, Gaussian correlation lengths and the amplitude of the random variations relative to the background model are recovered even in challenging scenarios involving unknown medium parameters, complex crustal structures, and low signal-to-noise ratio. In comparison, von Kármán correlation lengths, which are related to larger-wavelength variations of the medium than Gaussian correlation lengths, are not as well recovered. These results provide one of the first and most systematic investigations of the recoverability of statistical properties of heterogeneities below the resolution limit of deterministic seismic tomography, and suggest practical ML strategies for high-frequency waveform seismology.

58 GEOSCIENCES↗
DOE OSTI2021

Near-field infrared microscopy: A novel analytic mapping technique to nanocharacterize calcium silicate-based cement materials

Infrared imaging via scattering-type scanning near-field optical microscopy (s-SNOM) allows chemical mapping of organic and inorganic materials with nanoscale spatial resolution. However, its potential adaptation to the complex multiphase structure of Portland cement is yet to be explored. Here we demonstrate the successful implementation of s-SNOM to spatially resolve coexisting chemical phases in tricalcium silicate, Portland cement's main compound, with 20-nm resolution. We found that s-SNOM is sensitive to different anhydrous polymorphic phases, revealing nanoscale domains that are ‘invisible’ to other microscopic techniques. Furthermore, s-SNOM's ability to distinguish the unhydrated and hydrated phases signifies its great promise as an analytical tool to study the complex hydration process of cement. The key to s-SNOM's application was nano-modifying the surface roughness of the cement samples, allowing nanoscale infrared imaging without topographical artifacts. Our study opens a window for infrared spectral microscopy in cement and other porous inorganic materials.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Structural Analysis Of General Shells (STAGS)

STAGS models complex thin shell structures including separate shell branches or segments connected along their boundaries. Options include static stress and vibration, transient, and bifurcation buckling analysis. Also useful for submarine design.

Almroth, B. O.↗
NASA NTRS2018

Retrievals of Cloud Droplet Size from the Research Scanning Polarimeter Data: Validation Using In Situ Measurements

We present comparisons of cloud droplet size distributions (DSDs) retrieved from the research scanning polarimeter (RSP) data with correlative in situ measurements made during the North Atlantic Aerosols and Marine Ecosystems Study (NAAMES). The airborne portion of this field experiment was based out of St. John's airport, Newfoundland, Canada with the focus of this paper being on the deployment in May - June 2016. RSP was onboard the NASA C-130 aircraft together with an array of in situ and other remote sensing instrumentation. The RSP is an along-track scanner measuring the polarized and total reflectance in 9 spectral channels. Its uniquely high angular resolution allows for characterization of liquid water droplet sizes using the rainbow structure observed in the polarized reflectance over the scattering angle range from 135 to 165.degrees The rainbow is dominated by single scattering of light by cloud droplets, so its structure is characteristic specifically of the droplet sizes at cloud top (within unit optical depth into the cloud, equivalent to approximately 50m). A parametric fitting algorithm applied to the polarized reflectance provides retrievals of the droplet effective radius and variance assuming a prescribed size distribution shape (gamma distribution). In addition to this, we use a non-parametric method, the Rainbow Fourier Transform (RFT), which allows us to retrieve the droplet size distribution itself. The latter is important in the case of clouds with complex microphysical structure, or multiple layers of cloud, which result in multi-modal DSDs. During NAAMES the aircraft performed a number of flight patterns specifically designed for comparisons between remote sensing retrievals and in situ measurements. These patterns consisted of two flight segments above the same straight ground track. One of these segments was flown above clouds allowing for remote sensing measurements, while the other was near the cloud top where cloud droplets were sampled. We compare the DSDs retrieved from the RSP data with in situ measurements made by the Cloud Droplet Probe (CDP). The comparisons generally show good agreement (better than 1 micron for effective radius and in most cases better than 0.02 for effective variance) with deviations explainable by the position of the aircraft within the cloud, or by the presence of additional cloud layers between the cloud being sampled by the in situ instrumentation and the altitude of the remote sensing segment. In the latter case, the multi-modal DSDs retrieved from the RSP data were consistent with the multi-layer cloud structures observed in the correlative High Spectral Resolution Lidar (HSRL) profiles. The results of these comparisons provide a rare validation of polarimetric droplet size retrieval techniques, demonstrating their accuracy and robustness and the potential of satellite data of this kind on a global scale.

Remote Sensing↗
DOE OSTI2022

Corrosion evaluation of metal foams in eutectic molten salts for high temperature latent heat energy storage application

High-temperature Thermal Energy Storage (TES) has drawn great attention as a technology that can increase the role and profitability of micro nuclear reactors in the decentralized clean energy market. Various research needs have been proposed by Idaho National Laboratory (INL) in "the Integrated Energy Systems: 2020 Roadmap" with the goal of utilizing the high temperature of 550 degrees or more generated in the 4th generation reactor to industrial purposes from the standpoint of integrated energy systems [1]. With the recent development of the 4th generation nuclear power plant, including micro nuclear reactor, there is a great deal of interest in researching how to efficiently couple a heat source to an industrial process through thermal processing. Texas A&M University (TAMU) and INL are currently collaborating to develop a novel latent heat storage design called HITB (Heat pipe-Integrated Thermal Battery). As part of the small-scale experimental demonstration research for HITB, a study for storage medium selection was conducted at TAMU. Eutectic salts have attracted interest as high-temperature heat storage medium for HITB. Especially, chloride molten salts and fluoride molten salts are considered promising candidates due to their high melting temperature, thermal stability, and high latent heat of fusion. Since eutectic salts have poor thermal conductivity in general, it is critical to distribute materials with high thermal conductivity evenly to facilitate the charging and discharging of heat. In this study, metal foam was considered in the HITB system to overcome the poor heat transfer characteristics of eutectic salts. In order to improve heat transfer, it is necessary to study materials with high thermal conductivity, corrosion resistant to molten salts, such as fins, extended surfaces, particles, microcapsulation, or foam structure. Porous structure of copper or aluminum can increase heat transfer area, form a thermal transfer network, and increase the effective thermal conductivity of thermal storage medium [2]. Since the melting temperature is required to be at least 450? in the current HITB design, various eutectic salts are being considered. FLiNaK and FLiBe, which are famous for fluoride salts, are good candidates, but due to the sharp rise in the price of LiF recently, they are excluded for economic reasons to be applied to large-capacity thermal energy storage. On the other hand, chloride salts are very cheap and easy to obtain, have a high melting temperature, and have a high latent heat of fusion, so they are recently in the spotlight as a phase change material. However, because of the hygroscopic nature of chloride salts, HCl gas due to impurity is easy to be released and is particularly vulnerable to corrosion. Chloride eutectic salts have been tested and suggested for metal alloys that are particularly resistant to corrosion, such as SS304, SS316, Hastelloy, Inconel 625, Incoloy 800H, which has low thermal conductivity, and is very expensive [3-6]. Porous materials with high thermal conductivity such as copper and aluminum have been tested for stability in fluids such as paraffin or water as metal foam or metal fin structures, but high temperature corrosion tests were not performed on various eutectic salts yet. Therefore, this study investigated the high temperature corrosion characteristics of metal alloys, such as C10100 foam, C10100 plate, 6101 alloy foam, and SS316 plate, while immersed in the candidate eutectic salts. A total of 20 tests for SS316 coupons and 10 tests for C10100 coupons were performed to ensure the repeatability of the present measurements. Since it is difficult to completely remove the salt inside metal foam due to the complex inner structure of the metal foam, only the surface condition was observed with a microscopy and scanning electron microscopy (SEM) image, except for measuring the corrosion rate and average mass loss.

25 ENERGY STORAGE↗