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At least 577 records · Page 32

Improved Earthquake Source Parameters with 3D Wavespeed Models in California and Nevada

Seismic tomography harnesses earthquake data to explore the inaccessible structure of the Earth. Adjoint waveform tomography (AWT), a method of seismic tomography, updates the tomographic model by optimizing the fit between observed earthquake data and synthetic waveforms. The synthetic data are calculated by solving the wave equation through a given 3D model. An important requirement to calculating synthetics is the source information (location, centroid time, depth, and moment tensor). Errors in source information affect the quality of the synthetics produced, which in turn can limit how structure can be inferred in the AWT workflow. Here, to test the effect of updating source information, we used MTTime (Chiang, 2020), a time-domain full-waveform moment tensor inversion code, to calculate the moment tensors and depths of 118 earthquakes that occurred in California and Nevada over a 20-yr period. We calculated 3D Green’s functions using a 3D seismic wavespeed model of California and Nevada (Doody et al., 2023b). We show that the inverted solutions provide better waveform fits than the Global Centroid Moment Tensor catalog and increase usable, well-correlated data by up to 7%. Therefore, we argue that recalculating source parameters should be considered in AWT workflows, particularly for smaller magnitude events (⁠M w > 5.0).

58 GEOSCIENCES↗

Insertional Mutagenesis for Genes involved in Otic/Vestibular Development and Function in Xenopus Tropicalis

Sensitivity to gravity is essential for spatial orientation. Consequently, the gravity receptor system is one of the phylogenetically oldest sensory systems, and the special adaptations that enhance sensitivity to gravity are highly conserved. The main goal of this project is to use Xenopus (frog) to identify genes expressed during vestibular and auditory development. These studies will lead a better understanding of the molecular mechanisms involved in vestibular and auditory development and function. We are using a gene-trap approach in Xenopus tropicalis with the green fluorescent protein (GFP) gene as the transgene reporter. GFP expression occurs only when the GFP gene is correctly integrated in actively transcribed genes. Using the GFP as a tag we can easily identify and clone the mutated gene. In addition, we can study the function of the mutated gene by analyzing the defects generated by insertion of the GFP transgene. To date we have tissue specific GFP expression in X. tropicalis including expression in ear, neural tube, kidney, muscle, eyes and nose. Our transgenic animals will soon reach maturity so that we can outcross them and analyze their progeny. Our next goal is to isolate RNA from our transgenics and clone the tagged genes using RACE-PCR. Currently we are optimizing the RACE-PCR method using transgenics with crystallin GFP expression.

Torrejon, Marcela↗

Hot-Carrier Injection and Millisecond Charge Separation from a Robust Heteroleptic Iron(II) Chromophore Immobilized on TiO 2

The synthesis, spectroscopic characterization, computational analysis, and photoelectrochemical behavior of a new iron-based chromophore, [(Cpy) 2 Fe- (deeb)](PF 6 ) 2 (Fe(Cpy) 2 (deeb)), where Cpy is 1-methyl-3-(2-pyridyl)imidazole and deeb is 4,4’-(CO 2 CH 2 CH 3 ) 2 -2,2’-bipyridine, is reported. Electrochemically reversible waves assigned to a metal-centered E o (Fe III/II ) = +0.48 and a ligand-centered E o (Fe 2+/+ ) = −1.47 V vs Fc +/0 reduction were evident in cyclic voltammetry measurements. The combination of a strong σ-donor and a π-acceptor lowered the energy of the metal-toligand charge-transfer (MLCT) excited state relative to the metal-centered state. Two MLCT transitions appear in the visible region at 424 and 580 nm. TDDFT calculations revealed that the lower-energy band was well formulated as Fe(II)→deeb, and the higher-energy transition was charge transfer to both the deeb and Cpy ligands. Resonance Raman spectroscopy supports these findings showing enhanced deeb vibrational modes with 532 nm excitation, both deeb and Cpy modes with 473 nm excitation, and exclusively Cpy with 405 nm excitation. Ultrafast spectroscopy reveals a short-lived (∼2 ps) MLCT excited state and a longer-lived (∼20 ps) metal-centered state. Efficient methods to deprotect the ester groups and anchor the complex to mesoporous TiO 2 (anatase) thin films in high surface coverages, Fe(Cpy) 2 (dcb)|TiO 2 σ = 3 × 10 −8 mol/cm 2 , were established. Pulsed light excitation of Fe(Cpy) 2 (dcb)|TiO 2 resulted in rapid excited state injection (k inj > 10 8 s −1 ) and formation of a charge-separated state, Fe III (Cpy) 2 (dcb)|TiO 2 (e), which persists on the millisecond time scale before returning cleanly to the ground state with secondorder kinetics. Injection yields measured 50 ns after light excitation were found to double from Φ = 0.15 with green (532 nm) light to 0.30 with blue (457 nm) light excitation. Incident photon-to-current efficiency (% IPCE) measurements as a function of excitation wavelength in a 0.5 M LiI/I 2 /CH 3 CN electrolyte provide clear evidence for band-selective “hot carrier” injection from the remote Cpy-localized excited state. Collectively, the spectroscopic and photoelectrochemical data indicate that a semiconductor can intercept hot electrons from iron chromophores even when the excited-state dipole is oriented away from the surface-anchoring ligand.

Charge transfer↗

Updated Gadolinium Validation in SCALE 6.3.0 using ENDF/B-VIII.0 Data [Slides]

This presentation provides a brief recap of the ANS Summer meeting in 2018 with a discussion of the results. The presentation also provides an overview of new models and states that all new models have been checked but have not yet been added to the VALID library. It also states that the models were originally created as part of a master's thesis or summer internships. Additionally, all models have been rerun in SCALE 6.3.0 using CE ENDF/B-VIII.0 library. In conclusion, this project has facilitated a significant expansion of validation set containing gadolinium, including 13 cases previously in VALID plus 99 new cases. The completion of IPPE HST experiments confirm no clear trend as a function of concentration or spectrum. Solid absorber cases also show no clear trends and LANL HMT experiments have significant discrepancies in Gd alloy cases. While almost half of the total gadolinium-bearing cases from the ICSBEP Handbook are considered here, the presentation recognizes that there is more work to be done.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Theoretical studies of important processes in planetary and comet atmospheres

This is the fifth semi-annual progress report describing research on dissociative recombination reactions in planetary and comet atmospheres. The Appendix has two papers that describe NASA supported research. Both papers have been recently accepted for publication. The first paper, 'The Generation of O(S-1) from the Dissociative Recombination of O2(+)', describes in detail the Multichannel Quantum Defect (MQDT) theory used for the calculation of dissociative recombination (DR) cross sections and rates. The application to the generation of the upper state of the atomic oxygen green line emission is of great importance to the modelling of planetary atmospheres. The second paper in the Appendix, 'Dissociative Recombination of the Ground State of N2(+)', applies the methods described in the first paper to N2(+). We find remarkable agreement with the prior microwave afterglow experiments for both the total recombination rate and for its electron temperature dependence. However, the results disagree with recent merged beams results which gave cross sections that are a factor of five below the microwave afterglow experiments and the current results. DR of N2(+) is an important mechanism for generating energetic N atoms which can escape the atmosphere of Mars. Currently we are also continuing additional work on the DR of O2(+) which is aimed at calculating both the total DR rate as a function of ion vibrational level and the rate for production of O(D-1).

Guberman, Steven L.↗

Additive Manufacture of Ultra-Fine Lattice Structures of Green Propulsion Catalysts

Traditional mono-propulsion catalysts consist of coated ceramic or graphite foams that possess anisotropic mechanical and fluid properties limiting design, cost, availability, and operational use. Ultra-fine lattice structures are repeating unit cells with ligament thickness as small as 100 μm produced via Additive manufacture (AM). These lattice structures have the potential to replace coated foams used in a mono-propellant system catalysts. AM ultrafine lattice structures are designed to mimic the operational intent of coated foams but with improved design flexibility, compressive strength, and flow behavior printed from into a single part directly from the preferred platinum metal alloy. The investigation objective was to conduct feasibility studies of AM ultra-fine lattice structures capable of replacing coated foams with superior functionality. NASA MSFC identified desired lattice characteristics and created designs while EOS developed optimized laser powder bed fusion AM parameters to manufacture Ti6Al4V and tungsten specimens. Optimized designs, computational tools, AM parameters, and post-process methods were developed. Specimens underwent x-ray microfocus CT, metallographic inspection, compression testing, and flow testing. Results demonstrate that AM ultra-fine lattices improved geometric and performance repeatability with the potential for significantly increased availability while decreasing cost and lead time.

Omar Mireles↗

High-throughput screening for discovery of benchtop separations systems for selected rare earth elements

Abstract Rare earth (RE) elements (scandium, yttrium, and the lanthanides) are critical for their role in sustainable energy technologies. Problems with their supply chain have motivated research to improve separations methods to recycle these elements from end of life technology. Toward this goal, we report the synthesis and characterization of the ligand tris[(1-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxamido)ethyl]amine, H 3 1·TFA (TFA = trifluoroacetic acid), and complexes 1·RE (RE = La, Nd, Dy). A high-throughput experimentation (HTE) screen was developed to quantitatively determine the precipitation of 1·RE as a function of pH as well as equivalents of H 3 1·TFA. This method rapidly determines optimal conditions for the separation of RE mixtures, while minimizing materials consumption. The HTE-predicted conditions are used to achieve the lab-scale separation of Nd/Dy ( SF Nd/Dy = 213 ± 34) and La/Nd ( SF La/Nd = 16.2 ± 0.2) mixtures in acidic aqueous media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of Ternary Transition Metal Oxide Catalysts for Oxygen Evolution Reaction

Electrochemical water splitting, a promising method for green hydrogen production, is currently hindered by the high cost of precious-group metal (PGM)-based catalysts for the oxygen evolution reaction (OER). This study addresses this challenge by advancing the development of catalysts for OER, focusing on the development of high-performance PGM-free catalysts using nickel-iron-cobalt (NiFeCo)-based aerogels. The catalysts were synthesized via a sol-gel method and critical point drying to achieve a highly porous structure with an exceptionally high surface area. The designed catalyst structure provides an ideal platform for maximizing catalytic active sites and enhancing mass transport kinetics. Co has been systematically incorporated into the current PGM-free state-of-the-art, NiFeOx catalyst, and the metal ratios have been optimized. In addition to the experimental studies, density functional theory calculations were performed to study the material’s properties of this ternary catalyst and the effect of Co addition on enhancing OER catalysis.

Mizrahi, Michal [Bar-Ilan University, Ramat Gan, I↗

The Use of Vegetation For Estimating Broken-Cloud Optical Properties From Surface Measurements

It is known that because of complex three-dimensional (3D) radiative effects of broken clouds, the retrieval of cloud optical properties from upward measurements based on a one-dimensional (1D) inversion technique almost surely fails. To remove radiative effects of 3D cloud structure, we have developed a new technique that retrieves cloud optical thickness for broken clouds above green vegetation from simultaneous surface measurements in the VIS and Near Infrared (NIR) spectral regions. The theoretical basis of the method is the very different spectral behavior of cloud liquid water drops and green vegetation. For example, cloud optical properties, and hence cloud reflectivities, change little between 650 and 860 nm, while the vegetated surface albedo changes from 0.05 to 0.5 between the same two wavelengths. This spectral contrast in surface albedo suggests using ground measurements at both wavelengths not independently, but as an algebraic combination (a spectral index). For a spectral band in the NIR region, the green vegetation acts as a powerful reflector that "illuminates" horizontally inhomogeneous clouds from below. This provides the extra information needed to largely remove the 3D radiative effects, especially in the case of broken clouds; this in turn allows the retrieval of cloud optical depth using traditional 1D radiative transfer theory. This approach is similar to the so-called Green's function problem for radiative transfer where a laser beam illuminates clouds and the resulting "spot-size" of the reflected light around the beam characterizes cloud properties. We generalize Green's function theory to surf ace-cloud interaction and develop new spectral indices from which broken-cloud optical depth can be retrieved.

Marshak, A.↗

Assessment of Mixer-Ejector Nozzle with Thermal Acoustic Shield for Jet Noise Reduction

A tendency for excessive exhaust jet mixing noise from low bypass ratio turbofan engines is recognized as a key challenge in the design of commercial supersonic aircraft. In this work we investigate a unique combination of two noise mitigation methods as a novel strategy to reduce jet mixing noise. First, a thermal acoustic shield (TAS) is used to reflect high frequency acoustic waves at small angles to the jet axis; second, a mixer-ejector (ME) nozzle is used to mechanically shield noise propagating at large angles to the axis. The ME shroud also provides a convenient location for a TAS nozzle and improves TAS effectiveness by limiting the downstream extent of high frequency noise generation. In an additional benefit for a velocity-matched TAS stream, the ME allows a reduction in strength of the TAS outer shear layer which could serve as a secondary noise source. The present work provides a quantitative assessment of the ME-TAS concept, using a combination of RANS CFD simulations, acoustic analogy calculations for the farfield Green's function, and surrogate-based modeling and parameter space exploration. We first evaluate a subscale configuration, then use scaling arguments to apply subscale results to the systems-level analysis of a flight configuration; the latter configuration includes a generic low bypass ratio turbofan engine with an engine-driven electric generator for supplementary heating of the TAS stream. Additional RANS CFD calculations are performed for a notional ME-TAS geometry based on the full scale configuration, and various modeling assumptions and operational characteristics are evaluated. The ME-TAS concept is shown to provide effective shielding for high frequency jet noise, and should enable comparable noise suppression to a stand-alone ME of considerably greater length, weight and drag. In addition to investigating the integrated ME-TAS system, the present work differs from previous research into TAS and related fluidic shield concepts through the inclusion of modern numerical analysis tools and the systematic numerical examination of various design parameters.

thermal acoustic shield↗

An investigation of hard-disk drive circularity accounting for socio-technical dynamics and data uncertainty

The installed data storage capacity in the U.S. will reach 2.2 Zettabytes by 2025, generating about 50 million units of end-of-life (EOL) hard-disk drives (HDDs) per year. Due to data security concerns, most EOL HDDs are currently shredded (even when still functioning), representing an economic loss. Moreover, raw material extraction linked to the increased demand for storage causes environmental impacts. Besides mitigating the threat posed by sudden restrictions of raw materials, the circular economy (CE) offers to maximize value retention in the economy and reduce the environmental impacts of human activities. Common CE strategies are reusing and recycling products. However, the reuse of hard disk drives is currently burdened by the lack of trust HDD end-users have toward other non-physical means of data removal than shredding. Here, an agent-based modeling (ABM) approach is proposed to explore how techno-economic and social factors affect end-users' decisions to adopt EOL management practices other than shredding. The proposed method also accounts for data uncertainty by applying a semi-quantitative approach. Results demonstrate how increased green procurement and more robust standards could spur end-users' trust toward data-wiping technologies. Even when accounting for uncertainty, HDDs' reuse brings better environmental and economic benefits than HDD shredding followed by material recovery. The semi-quantitative approach proposed in this study could be more universally applied in future ABM, especially given the often-stochastic nature of such models. The developed ABM is also the first to represent several HDD industry stakeholders and demonstrate how the HDD shredding lock-in situation could be resolved.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Direct Reconstruction of Ablative Thermal Protection System Aeroheating Using A Green's Function Approach

A Green’s function inverse heat transfer (IHT) approach is used to reconstruct the surface heating conditions on ablative thermal protection system (TPS) materials from embedded heat flux sensor and temperature probe measurements. The approach models the temperature time-history at the measurement location as a discrete linear system, allowing for the heat flux boundary condition to be recovered directly without the need for time-marching schemes. The effects of material decomposition and pyrolysis gas transport are modeled using an energy source/sink analogue. The performance of the reconstruction approach is analyzed on a 1D test case representative of an atmospheric entry heating scenario. The approach can recover the TPS surface heat flux to within 4% of the input heating condition with a computation time of 2-3 seconds (>3 orders of magnitude faster than current time-marching IHT methods). As a byproduct of the surface heating reconstruction, the algorithm also captures the surface pyrolysis gas mass flux and solid decomposition at multiple through-thickness locations within the TPS.

Kenneth McAfee↗

Expanded Validation of Uranium Systems with the KENO Monte Carlo Codes and SCALE 6.2.4 [Slides]

There is likely a trend in bias for uranium-fueled systems as a function of spectrum, but probably not as a function of enrichment. Some enrichment trends appear, but are potentially the result of outlier experimental results; further investigation is needed where possible. There are good examples in this data of markedly different biases from different systems. Future work includes review and vetting for inclusion in the VALID library and analysis with TSUNAMI.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Remote sensing of earth terrain

In remote sensing, the encountered geophysical media such as agricultural canopy, forest, snow, or ice are inhomogeneous and contain scatters in a random manner. Furthermore, weather conditions such as fog, mist, or snow cover can intervene the electromagnetic observation of the remotely sensed media. In the modelling of such media accounting for the weather effects, a multi-layer random medium model has been developed. The scattering effects of the random media are described by three-dimensional correlation functions with variances and correlation lengths corresponding to the fluctuation strengths and the physical geometry of the inhomogeneities, respectively. With proper consideration of the dyadic Green's function and its singularities, the strong fluctuation theory is used to calculate the effective permittivities which account for the modification of the wave speed and attenuation in the presence of the scatters. The distorted Born approximation is then applied to obtain the correlations of the scattered fields. From the correlation of the scattered field, calculated is the complete set of scattering coefficients for polarimetric radar observation or brightness temperature in passive radiometer applications. In the remote sensing of terrestrial ecosystems, the development of microwave remote sensing technology and the potential of SAR to measure vegetation structure and biomass have increased effort to conduct experimental and theoretical researches on the interactions between microwave and vegetation canopies. The overall objective is to develop inversion algorithms to retrieve biophysical parameters from radar data. In this perspective, theoretical models and experimental data are methodically interconnected in the following manner: Due to the complexity of the interactions involved, all theoretical models have limited domains of validity; the proposed solution is to use theoretical models, which is validated by experiments, to establish the region in which the radar response is most sensitive to the parameters of interest; theoretically simulated data will be used to generate simple invertible models over the region. For applications to the remote sensing of sea ice, the developed theoretical models need to be tested with experimental measurements. With measured ground truth such as ice thickness, temperature, salinity, and structure, input parameters to the theoretical models can be obtained to calculate the polarimetric scattering coefficients for radars or brightness temperature for radiometers and then compare theoretical results with experimental data. Validated models will play an important role in the interpretation and classification of ice in monitoring global ice cover from space borne remote sensors in the future. We present an inversion algorithm based on a recently developed inversion method referred to as the Renormalized Source-Type Integral Equation approach. The objective of this method is to overcome some of the limitations and difficulties of the iterative Born technique. It recasts the inversion, which is nonlinear in nature, in terms of the solution of a set of linear equations; however, the final inversion equation is still nonlinear. The derived inversion equation is an exact equation which sums up the iterative Neuman (or Born) series in a closed form and, thus, is a valid representation even in the case when the Born series diverges; hence, the name Renormalized Source-Type Integral Equation Approach.

Yueh, Herng-Aung↗

Co-expression networks in Chlamydomonas reveal significant rhythmicity in batch cultures and empower gene function discovery

The unicellular green alga Chlamydomonas reinhardtii is a choice reference system for the study of photosynthesis and chloroplast metabolism, cilium assembly and function, lipid and starch metabolism, and metal homeostasis. Despite decades of research, the functions of thousands of genes remain largely unknown, and new approaches are needed to categorically assign genes to cellular pathways. Growing collections of transcriptome and proteome data now allow a systematic approach based on integrative co-expression analysis. We used a dataset comprising 518 deep transcriptome samples derived from 58 independent experiments to identify potential co-expression relationships between genes. We visualized co-expression potential with the R package corrplot, to easily assess co-expression and anti-correlation between genes. We extracted several hundred high-confidence genes at the intersection of multiple curated lists involved in cilia, cell division, and photosynthesis, illustrating the power of our method. Surprisingly, Chlamydomonas experiments retained a significant rhythmic component across the transcriptome, suggesting an underappreciated variable during sample collection, even in samples collected in constant light. Our results therefore document substantial residual synchronization in batch cultures, contrary to assumptions of asynchrony. We provide step-by-step protocols for the analysis of co-expression across transcriptome data sets from Chlamydomonas and other species to help foster gene function discovery.

59 BASIC BIOLOGICAL SCIENCES↗

Handling Iterative Solvers in an Algorithmic Differentiation Framework Using Implicit Methods

Differentiable programming is a powerful concept as it enables the seemly propagation of gradients through functions, algorithms, and/or whole physics simulations. These gradients are useful for a wide variety of applications, including sensitivity studies and machine learning, but one of particular interest is optimization. Gradient-based optimization, enabled through automatic/algorithmic differentiation (AD), can be used on predictive physical models to efficiently optimize a set of design variables. AD methods are a particularly promising approach to complex physics simulations because they can be shown to scale well with an increasing number of design variables; however, care must be taken when coupling between different models or different states of a single model.

algorithmic differentiation↗

Analytical integration of the tractions induced by non-singular dislocations on an arbitrary shaped triangular quadratic element

Here, an analytical model is proposed to evaluate the nodal force induced by a segment of dislocation upon an arbitrary shaped triangular element. This calculation is required in hybrid methods that associate dislocation dynamics to boundary or finite element to solve simultaneously the evolution of large ensembles of dislocations with complex boundary conditions. Nodal forces are defined as the triple integration of the unbalanced traction field induced by a straight dislocation upon the surface of the element. Following our previous approach (Queyreau et al 2014 Modelling Simul. Mater. Sci. Eng. 22 035004) on a simpler geometry and in the case of linear isotropic elasticity, triple integrals are solved by sequences of integration by parts that exhibit recurrence relations. The traction field is defined and finite everywhere even at the core of dislocations, thanks to the use of the non-singular stress expression formulated by Cai et al (2006 J. Mech. Phys. Solids 54 561–587). The nodal force expressions can be used when considering both a single convolution or double convolution of the Green's function with the core distribution. A solution is also proposed for the case of a semi-infinite segment through the study of the asymptotic behavior of the analytical expressions. The proposed approach is exact and very computationally efficient. The choice of an arbitrary shaped triangular element and quadratic shape functions allow the consideration of complex geometries and comply with automatic meshing procedures. These analytical expressions could also be employed to estimate dislocation interactions with interfaces.

42 ENGINEERING↗

Investigating Cu-Site Doped Cu–Sb–S Nanoparticles Using Photoelectron and Electron Paramagnetic Resonance Spectroscopy

Tetrahedrite (Cu 12 Sb 4 S 13 ) and famatinite (Cu 3 SbS 4 ) are good candidates for green energy applications because they possess promising thermoelectric and photovoltaic properties as well as contain earth-abundant and nontoxic constituents. Herein, X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and electron paramagnetic resonance spectroscopy (EPR) methods examined inherent electronic properties and interatomic magnetic interactions of Cu-site doped tetrahedrite and famatinite nanomaterials. An energy-efficient modified polyol method was utilized for the synthesis of tetrahedrite and famatinite nanoparticles doped on the Cu-site with Zn, Fe, Ni, Mn, and Co. This is the first parallel study of tetrahedrite and famatinite nanomaterials with XPS, UPS, and EPR methods alongside a systematic analysis of dopant-dependent effects on the electronic structure and magnetic interactions for each material. XPS showed that the Cu and Sb species in tetrahedrite and famatinite possess different oxidation states, while UPS characterization reveals larger dopant-dependent shifts in the work function for tetrahedrite nanoparticles (4.21 to 4.79 eV) than for famatinite nanoparticles (4.57 to 4.77 eV). Finally, all famatinite nanoparticles display an EPR signal, indicating trace amounts of paramagnetic Cu(II) present below the detection limit of XPS. For tetrahedrite, EPR signatures were observed only for the Zn-doped and Mn-doped nanoparticles, suggesting signal broadening from Cu–Cu spin exchange or spin–lattice relaxation. This study demonstrates the complementary nature of XPS and EPR techniques for studying the oxidation states of metals in solid-state nanomaterials. Comparing the electronic and magnetic properties of tetrahedrite and famatinite while studying the impact of dopant incorporation will guide future endeavors in designing sustainable, high-performance materials for renewable energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗