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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 991 records · Page 55

Multichannel deconvolution of vibrational signals: A state-space inverse filtering approach

Deconvolution of noisy measurements, especially when they are multichannel, has always been a challenging problem. The processing techniques developed range from simple Fourier methods to more sophisticated model-based parametric methodologies based on the underlying acoustics of the problem at hand. Methods relying on multichannel mean-squared error processors (Wiener filters) have evolved over long periods from the seminal efforts in seismic processing. However, when more is known about the acoustics, then model-based state-space techniques incorporating the underlying process physics can improve the processing significantly. The problems of interest are the vibrational response of tightly coupled acoustic test objects excited by an out-of-the-ordinary transient, potentially impairing their operational performance. Further, employing a multiple input/multiple output structural model of the test objects under investigation enables the development of an inverse filter by applying subspace identification techniques during initial calibration measurements. Feasibility applications based on a mass transport experiment and test object calibration test demonstrate the ability of the processor to extract the excitations successfully.

42 ENGINEERING↗

Interplay of cation and anion redox in Li 4 Mn 2 O 5 cathode material and prediction of improved Li 4 (Mn,M) 2 O 5 electrodes for Li-ion batteries

Significant research effort has focused on improving the specific energy of lithium-ion batteries for emerging applications, such as electric vehicles. Recently, a rock salt–type Li 4 Mn 2 O 5 cathode material with a large discharge capacity (~350 mA·hour g –1 ) was discovered. However, a full structural model of Li 4 Mn 2 O 5 and its corresponding phase transformations, as well as the atomistic origins of the high capacity, warrants further investigation. We use first-principles density functional theory (DFT) calculations to investigate both the disordered rock salt–type Li 4 Mn 2 O 5 structure and the ordered ground-state structure. The ionic ordering in the ground-state structure is determined via a DFT-based enumeration method. We use both the ordered and disordered structures to interrogate the delithiation process and find that it occurs via a three-step reaction pathway involving the complex interplay of cation and anion redox reactions: (i) an initial metal oxidation, Mn 3+ →Mn 4+ (Li x Mn 2 O 5 , 4 > x > 2); (ii) followed by anion oxidation, O 2– → O 1– (2 > x > 1); and (iii) finally, further metal oxidation, Mn 4+ → Mn 5+ (1 > x > 0). This final step is concomitant with the Mn migration from the original octahedral site to the adjacent tetrahedral site, introducing a kinetic barrier to reversible charge/discharge cycles. Armed with this knowledge of the charging process, we use high-throughput DFT calculations to study metal mixing in this compound, screening potential new materials for stability and kinetic reversibility. We predict that mixing with M = V and Cr in Li 4 (Mn,M) 2 O 5 will produce new stable compounds with substantially improved electrochemical properties.

25 ENERGY STORAGE↗

The first crystal structure of a xylobiose-bound xylobiohydrolase with high functional specificity from the bacterial glycoside hydrolase family 30, subfamily 10

Xylobiose is a prebiotic sugar that has applications in functional foods. This report describes the first X-ray crystallographic structure models of apo and xylobiose-bound forms of a xylobiohydrolase (XBH) from Acetivibrio clariflavus. This xylan-active enzyme, a member of the recently described glycoside hydrolase family 30 (GH30), subfamily 10, phylogenetic clade has been shown to strictly release xylobiose as its primary hydrolysis product. Inspection of the apo structure reveals a glycone region X-2-binding slot. When X-2 binds, the non-reducing xylose in the -2 subsite is highly coordinated with numerous hydrogen bond contacts while contacts in the -1 subsite mostly reflect interactions typical for GH30 and enzymes in clan A of the carbohydrate-active enzymes database (CAZy). This structure provides an explanation for the high functional specificity of this new bacterial GH30 XBH subfamily.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Systematic study of short- and long-range correlations in RE 3 TaO 7 weberite-type compounds by neutron total scattering and X-ray diffraction

The atomic structures of the lanthanide tantalates, Ln 3 TaO 7 , series (Ln = Pr, Tb, Dy, Ho, Tm, Yb) were systematically investigated using total scattering techniques. High-energy X-ray and neutron diffraction analysis revealed that the long-range structures can be grouped into three distinct families: (1) ordered Cmcm (Ln = Pr), (2) ordered Ccmm (Ln = Tb, Dy, Ho), and (3) disordered, defect-fluorite Fm$\bar{3}$m (Ln = Ho, Tm, Yb). These findings help to clarify the symmetry discrepancy for the already reported long-range structures in the literature. The short-range analysis of neutron total scattering data via pair distribution functions reveals a high degree of structural heterogeneity across length scales for all compounds, with distinct local atomic arrangements that are not fully captured by the average, long-range structure. The short-range structures at the level of coordination polyhedra are better captured by a set of alternative non-centrosymmetric structural models: (1) C2cm, (2) C222 1 , and (3) C2mm. This establishes a short-range multiferroic character for weberite-type tantalates because ferroelectric interactions compete with magnetic correlations. These ferroelectric interactions are particularly pronounced for the disordered compounds Tm 3 TaO 7 and Yb 3 TaO 7 . In conclusion, the structural differences among the three families are the result of changes in TaO 6 polyhedral tilt (transition between families 1 and 2) and dipolar interactions of off-centered Ta cations (transition between families 2 and 3).

36 MATERIALS SCIENCE↗

Genesis of the periodic lattice distortions in the charge density wave state of 2 H- TaSe 2

Using high-energy x-ray diffraction and large-scale three-dimensonal structure modeling, we reveal the evolution of local lattice distortions in the archetypal charge density wave (CDW) system 2 H- TaSe 2 as it is cooled from its normal state above room temperature down to temperature where Ta atoms form a long-range ordered superstructure. In particular, we find that the structure is formed via a gradual in-plane clustering of Ta atoms exhibiting unusually short bonding distances already near room temperature, and not via a cooperative distortion of Ta atomic planes taking place at the critical ordering temperature. Our findings clarify the debated local symmetry and magnitude of the periodic lattice distortions in the CDW state of 2 H- TaSe 2 , and emphasize the role of locally correlated lattice distortions as a precursor of CDWs in low-dimensional solids. Further, we demonstrate an efficient experimental approach to study them.

36 MATERIALS SCIENCE↗

Multiscale and Multimodal Characterization of 2D Titanium Carbonitride MXene

Here, a comprehensive study on the prototype solid solution phase carbonitride MXene Ti 3 CN is conducted using nuclear magnetic resonance, electron spin resonance, total and quasi-elastic neutron scattering, combined with density functional theory-based electronic structure and molecular dynamic calculations. The combination of experiment and theory lead toward rational atomic structural models of Ti 3 CN. The remnant Al ions from the etching process significantly tune the interlayer spacing, distinct from the more typical MXene, Ti 3 C 2 , prepared similarly. Neutron scattering indicates the surface terminations of Ti 3 CN display high oxygen and fluorine concentrations and rather low hydroxyl and hydrogen concentrations. Calculations show that the structure including both the residual Al ions and mixed surface terminations give the best agreement with the measurements. The water molecules in Ti 3 CN are highly immobile, in strong contrast to those in Ti 3 C 2 . The analysis of the electronic structure suggests that the nitride MXene displays higher conductivity than the carbides. Finally, the absence of hydroxyl groups in terminations, the solid-solution in the anion sites, the remnants within layers, and immobile water altogether make the carbonitrides a unique series in the MXene family, implying a further exploration of their exotic properties and applications in energy storage.

36 MATERIALS SCIENCE↗

Accurate structural study of langasite-family Ca{sub 3}TaGa{sub 3}Si{sub 2}O{sub 14} crystal

An accurate X-ray diffraction study of Ca{sub 3}TaGa{sub 3}Si{sub 2}O{sub 14} single crystal has been performed using two datasets obtained on a diffractometer equipped with a CCD area detector (a = 8.1056(2) Å, c = 4.9800(1) Å, sp. gr. P321, Z = 1, R/wR = 0.486/0.488%). A model structure is determined which is characterized by a high degree of reproducibility of structural parameters. Each site in Ca{sub 3}TaGa{sub 3}Si{sub 2}O{sub 14} is occupied by atoms of only one type. Nevertheless, its structural feature is asymmetric disordering of sites of Ca, Ta, Ga, and two out of three oxygen atoms occupying special and general sites. A transition of some part of Ca atoms (~3%) from 3e sites on the twofold symmetry axis to general 6g sites is revealed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Synthesis, crystal structure and electrical proprieties of new phosphate KCoP{sub 3}O{sub 9}

Crystals of new tricyclophosphate KCoP{sub 3}O{sub 9} have been grown from solid state reaction and characterized by single crystal X-ray diffraction. KCoP{sub 3}O{sub 9} crystallizes in the hexagonal system, space group P6{sup ¯}c2, with a=6.616 (7) Å; c=9.788 (3) Å; V=371.06 (13) Å{sup 3}, Z=2. The final agreement factors are R=0.014, ωR=0.038, S(F{sup 2})=1.231. The structure of the title compound can be described as a three-dimensional framework built up of corner sharing CoO{sub 6} and PO{sub 4} polyhedra containing wide tunnels oriented along [001] direction and others, less broad, along [100] and [010] directions. The structural model was validated by bond valence sum (BVS) and charge distribution (CD) methods. Ball milling was used to reduce the particles sizes of the synthesized powder. At the optimal sintering temperature of 800 °C, a relative density of 85% was obtained. The microstructure was characterized by scanning electron microscopy. The electrical conductivity was 8.4×10{sup −7} S cm{sup −1} and 1.7×10{sup −4} S cm{sup −1} at 480 °C and 680 °C respectively. The activation energy deduced from the slope is 2.2 eV at low temperature region and 1.2 eV at high temperature region. The BVS model is extended to simulate the ionic migration pathways of alkali cations in the anionic framework. The BVS calculation shows one-dimensional pathways migration along c-axis. - Graphical abstract: 1D pathways link K atoms along c-axis with bond valence mismatch |ΔV(K)|=0.8 v.u. - Highlights: • A new single crystal KCoP{sub 3}O{sub 9} was grown by solid state reaction and its structure determined by single-crystal X-ray diffraction. • The purity polycrystalline of KCoP{sub 3}O{sub 9} sample was verified by Rietveld refinement. • The CIS measurements were optimized and the obtained spectra were fitted by electrical equivalent circuits. • The conduction pathways for the K{sup +} cations are simulated by means of the bond valence sum model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Survey of neutrino flavor predictions and the neutrinoless double beta decay funnel

The neutrinoless double beta decay experimental effort continues to make tremendous progress with hopes of covering the inverted neutrino mass hierarchy in coming years and pushing from the quasidegenerate hierarchy into the normal hierarchy. As neutrino oscillation data are starting to suggest that the mass ordering may be normal, we may well be faced with staring down the funnel of death: a region of parameter space in the normal ordering where—for a particular cancellation among the absolute neutrino mass scale, the Majorana phases, and the oscillation parameters—the neutrinoless double beta decay rate may be vanishingly small. To answer the question of whether this region of parameter space is theoretically preferred, we survey five broad categories of flavor model structures which make various different predictions for parameters relevant for neutrinoless double beta decay to determine how likely it is that the rate may be in this funnel region. We find that a non-negligible fraction of predictions surveyed are at least partially in the funnel region. Our results can guide model builders and experimentalists alike in focusing their efforts on theoretically motivated regions of parameter space. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Modeling Uncertainty in Integrated Assessment of Climate Change: A Multi-Model Comparison

The economics of climate change involves a vast array of uncertainties, complicating our understanding of climate change. This study explores uncertainty in baseline trajectories using multiple integrated assessment models commonly used in climate policy development. The study examines model and parametric uncertainties for population, total factor productivity, and climate sensitivity. It estimates the probability distributions of key output variables, including CO2 concentrations, temperature, damages, and social cost of carbon (SCC). One key finding is that parametric uncertainty is more important than uncertainty in model structure. Our resulting distributions provide a useful input into climate policy discussions

climate policy, integrated assessment models, Unce↗

Crustal Structure of the Mesopotamian Plain, East of Iraq

The crustal structure of Iraq was investigated through analyzing teleseismic data from 12 new seismic stations. Three seismic stations are located within the Zagros Fold-Thrust Belt, and nine are within the Mesopotamian Plain. Joint inversion of P wave receiver function and Rayleigh wave dispersion data were employed to resolve S wave velocity structure models beneath each station. Combining these models with available Moho depths within and around the study area reveals that the Moho depth is smoothly increasing from the Arabian platform toward the Zagros Mountains. Further, an exceptional deeper root is observed near the eastern edge of the Mesopotamian Plain where sedimentary pile is the thickest. This root was interpreted as a structure inherited from the successive Mesozoic rifting of the NE Arabian platform enhanced by sedimentary loading and progressive subsidence. A low-velocity uppermost mantle was observed beneath the Arabian Foredeep attesting the existence of a low-strength lithospheric mantle beneath the region southwest from the Zagros deformation front. The weak rheology of the uppermost mantle may have allowed local sinking of the crust and deepening of the Moho boundary due to vertical loading and the Late Miocene lateral contraction.

58 GEOSCIENCES↗

An arbitrary Lagrange-Eulerian investigation of HRAM shallow jet pre-spurt formation and time sensitivities to impact plate dynamics

With dry bay fires persisting as a significant contributor to aircraft vulnerability despite chronicled developments in survivability technologies, an accurate fire prediction capability remains paramount for credible vulnerability assessments. Physics based modeling of the hydrodynamic ram (HRAM) fluid deposition process is a key component of such capability, wherein capturing the first instance of fluid spurt, referred to herein as shallow jet spurts, is a core focus. Such pre-spurts as they have been formerly identified have only been witnessed sporadically in HRAM spurt experiments. In this work, ALE3D, a first-principles multi-physics code was employed to model the shallow jet spurt phenomenon with spherical projectiles impacting water-filled tanks faced with aluminum panels, such that the underlying physics and sensitivities could be explored. Development and verification of the 2D axisymmetric model is described relative to trends observed in a prior experimental campaign. Results from the verified model suggest shallow jet spurts have at least a quadratic sensitivity to the fundamental vibrational mode of the impact plate across impact velocities 610–1829 m/s (2000–6000 ft/s). It is further explained how shallow jet spurts are arrested for impacts at the two extremes of plate rigidity. This research constitutes the first fluid-structure modeling of shallow jet spurts which future three-dimensional analyses will expound upon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An europium( iii ) diglycolamide complex: insights into the coordination chemistry of lanthanides in solvent extraction

The synthesis, stoichiometry, and structural characterization of a homoleptic, cationic europium(III) complex with three neutral tetraalkyldiglycolamide ligands are reported. The tri(bismuth tetrachloride)tris(N,N,N',N'-tetra-n-octyldiglycolamide)Eu salt, [Eu(TODGA)3][(BiCl4)3] obtained from methanol was examined by Eu L3-edge X-ray absorption spectroscopy (XAS) to reveal an inner-sphere coordination of Eu3+ that arises from 9 O atoms and two next-nearest coordination spheres that arise from 6 carbon atoms each. A structural model is proposed in which each TODGA ligand with its O[double bond, length as m-dash]Ca–Cb–O–Cb–Ca[double bond, length as m-dash]O backbone acts as a tridentate O donor, where the two carbonyl O atoms and the one ether O atom bond to Eu3+. Given the structural rigidity of the tridentate coordination motif in [Eu(TODGA)3]3+ with six 5-membered chelate rings, the six Eu–Ca and six Eu–Cb interactions are readily resolved in the EXAFS (extended X-ray absorption fine structure) spectrum. The three charge balancing [BiCl4]- anions are beyond the cationic [Eu(TODGA)3]3+ cluster in an outer sphere environment that is too distant to be detected by XAS. Despite their sizeable length and propensity for entanglement, the four n-octyl groups of each TODGA (for a total of twelve) do not perturb the Eu3+ coordination environment over that seen from previously reported single-crystal structures of tripositive lanthanide (Ln3+) complexes with tetraalkyldiglycolamide ligands (of the same 1 : 3 metal-to-ligand ratio stoichiometry) but having shorter i-propyl and i-butyl groups. The present results set the foundation for understanding advanced solvent extraction processes for the separation of the minor, tripositive actinides (Am, Cm) from the Ln3+ ions in terms of the local structure of Eu3+ in a solid state coordination complex with TODGA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generalized Quasi-Static Mooring System Modeling with Analytic Jacobians

This paper presents a generalized and efficient method for quasi-static analysis of mooring systems, including complex scenarios such as when shared mooring lines interconnect multiple floating wind or wave energy devices. While quasi-static mooring models are well established, most published formulations are focused on specific applications, and no publicly available implementations provide efficient handling of large mooring system networks. The present formulation addresses these gaps by: (1) formulating solutions for edge cases not typically supported by quasi-static models; (2) creating a fully generalized model structure such that any combination of mooring lines, point masses, and floating bodies can be assembled; and (3) deriving analytic expressions for the system Jacobians (stiffness matrices) so that systems with many degrees of freedom can be solved efficiently. These techniques form the theory basis of MoorPy, an open-source mooring analysis library. The model is demonstrated on nine scenarios of increasing complexity with features of interest for offshore renewable energy applications. When compared with steady-state results from a lumped-mass dynamic model, the results show that the quasi-static formulation accurately calculates profiles and tensions and that its analytic approach provides more efficient and reliable computation of system stiffness matrices than finite-differencing methods. These results verify the accuracy of the MoorPy model.

16 TIDAL AND WAVE POWER↗

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.

03 NATURAL GAS↗

Support for Next-Generation Ecosystem Experiments (NGEE Arctic) Field Campaign Report

An important challenge for Earth System Models (ESMs) is to represent land surface and subsurface processes and their complex interactions in a warming climate. This is especially important for arctic ecosystems where permafrost extent, topography, hydrology, vegetation, disturbance, and biogeochemistry are inextricably linked. The implications of such linkages include permafrost thaw and deepening of the active layer, microbial decomposition of vulnerable soil organic matter, altered productivity and migration of tall woody shrubs, and watershed-scale changes in surface and groundwater transport and storage. Although ESMs describe some of these interactions for high-latitude ecosystems, their representation requires extensive confrontation with field and laboratory observations to test and improve models, and to use those models to inspire new observations and experiments. The Next-Generation Ecosystem Experiments (NGEE Arctic) is a 10-year project (2012 to 2022) to improve our predictive understanding of carbon-rich arctic system processes and feedbacks to climate. This is achieved through experiments, observations, and synthesis of existing data sets that strategically inform model process representation and parameterization, and that enhance the knowledge base required for model initialization, calibration, and evaluation. One question of special interest to the NGEE Arctic project addresses how above- and below-ground plant functional traits might change across environmental gradients, and what are the consequences for arctic ecosystem C, water, and nutrient fluxes? Arctic plant traits, and their variation in response to changing environmental conditions, will play a key role in the response of tundra ecosystems to warming, permafrost thaw, and the wetter or drier conditions expected in the future. The appropriate representation of these functional traits in models is necessary to accurately represent ecosystem C, water, and nutrient cycling in tundra ecosystems, now and in the future. We characterized the variation in above- and below-ground plant traits in response to varying edaphic and environmental conditions in Utqiaġvik (formerly Barrow), Alaska. These new data, combined with remote-sensing and synthesis activities across the Arctic and the globe, have been used to inform model structure and parameterization of key processes such as photosynthesis, nutrient dynamics, and trait variation across the landscape.

North Slope of Alaska, arctic processes (meteorolo↗

Three-dimensional phenotyping of peach tree-crown architecture utilizing terrestrial laser scanning

Tree training systems for temperate fruit have been developed throughout history by pomologists to improve light interception, fruit yield, and fruit quality. These training systems direct crown and branch growth to specific configurations. Quantifying crown architecture could aid the selection of trees that require less pruning or that naturally excel in specific growing/training system conditions. Regarding peaches [Prunus persica (L.) Batsch], access tools such as branching indices have been developed to characterize tree-crown architecture. However, the required branching data (BD) to develop these indices are difficult to collect. Traditionally, BD have been collected manually, but this process is tedious, time-consuming, and prone to human error. These barriers can be circumnavigated by utilizing terrestrial laser scanning (TLS) to obtain a digital twin of the real tree. TLS generates three-dimensional (3D) point clouds of the tree crown, wherein every point contains 3D coordinates (x, y, z). To facilitate the use of these tools for peach, we selected 16 young peach trees scanned in 2021 and 2022. These 16 trees were then modeled and quantified using the open-source software TreeQSM. As a result, “in silico” branching and biometric data for the young peach trees were calculated to demonstrate the capabilities of TLS phenotyping of peach tree-crown architecture. The comparison and analysis of field measurements (in situ) and in silico BD, biometric data, and quantitative structural model branch uncertainty data were utilized to determine the reconstructive model’s reliability as a source substitute for field measurements. Mean average deviation when comparing young tree (YT) height was approx. 5.93%, with crown volume was approx. 13.26% across both 2021 and 2022. All point clouds of the YTs in 2022 showed residuals lower than 12 mm to cylinders fitted to all branches, and mean surface coverage greater than 40% for both the trunk and primary branching orders.

09 BIOMASS FUELS↗