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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Mutation of active site glutamate in serine hydroxymethyltransferase allows trapping a reactive intermediate: a combined neutron and X-ray crystallography study

Serine hydroxymethyltransferase (SHMT) is a pyridoxal-5′-phosphate (PLP) dependent enzyme that catalyzes a chemical transformation essential for the one-carbon (1C) metabolism. SHMT reversibly converts L-Ser into Gly and transfers a 1C unit to tetrahydrofolate (THF) to give 5,10-methylene-THF (5,10-MTHF). 5,10-MTHF, a 1C-unit donor, plays a crucial role in the downstream biomolecular syntheses required for the cell homeostasis and proliferation. SHMT is a prominent target for the drug discovery to battle bacterial and parasitic infections, and to treat various types of cancer. SHMT-catalyzed chemistry is governed by the general acid-base catalysis. Knowledge of the catalytic mechanism can aid drug design but can only be achieved when the atomic details of each reaction step are mapped, including accurate determination of hydrogen atom positions. Here we utilized the inactive E53Q mutant of Thermus thermophilus ( Tth ) SHMT to directly determine protonation states with room-temperature neutron crystallography and to capture a reactive intermediate containing the PLP-L-Ser external aldimine and THF in the enzyme active site. We observed protonation of the Schiff base nitrogen (N SB ) in the PLP internal aldimine but no change in the protonation states of other ionizable PLP groups and active site residues compared to wild-type Tth SHMT. X-ray structural analysis of the ternary intermediate complex E53Q-Ser-THF that eluded previous structural characterization shows the strategic positioning of the E53Q side chain in close proximity to the external aldimine and THF and reinforces the proposed role for E53 as the driver of proton transfer events along the reaction pathway.

Drago, Victoria N. [Oak Ridge National Laboratory ↗
DOE OSTI2022

Characterization of the structure and chemistry of the solid–electrolyte interface by cryo-EM leads to high-performance solid-state Li-metal batteries

Solid-state lithium-metal (Li 0 ) batteries are gaining traction for electric vehicle applications because they replace flammable liquid electrolytes with a safer, solid-form electrolyte that also offers higher energy density and better resistance against Li dendrite formation. Solid polymer electrolytes (SPEs) are highly promising candidates because of their tunable mechanical properties and easy manufacturability; however, their electrochemical instability against lithium metal (Li 0 ), mediocre conductivity, and poorly understood Li 0 /SPE interphases have prevented extensive application in real batteries. In particular, the origin of the low Coulombic efficiency (CE) associated with SPEs remains elusive, as the debate continues as to whether it originates from unfavored interfacial reactions or lithium dendritic growth and dead lithium formation. In this work, we use state-of-the-art cryo-electromicroscopy (cryoEM) imaging and spectroscopic techniques to characterize the structure and chemistry of the interface between Li 0 and a polyacrylate-based SPE. Contradicting the conventional knowledge, we find that no protective interphase forms, owing to the sustained reactions between deposited Li dendrites and polyacrylic backbones and succinonitrile plasticizer. Due to the reaction induced volume change, large amounts of cracks form inside the Li dendrites with a stress corrosion-cracking behavior, indicating that Li0cannot be passivated in this SPE system. Based on this observation, we then introduce additive engineering leveraging on the knowledge of liquid electrolytes, and demonstrate that the Li 0 surface can be effectively protected against corrosion using fluoroethylene carbonate (FEC), leading to densely packed Li 0 domes with conformal and stable solid-electrolyte interphases (SEIs) films. Owing to the high room temperature ionic conductivity of 1.01 mS/cm -1 , the high transference number of 0.57 and the stabilized lithium electrolyte interface, this improved new SPE delivers an excellent lithium plating/stripping CE of 99% and 1800 hours of stable cycling in Li||Li symmetric cells (0.2 mA/cm -2 , 1mAh/cm -2 ). Furthermore, this improved cathodic stability along with the high anodic stability enables record high cycle life of >2000 cycles for Li||LiFePO 4 and >400 cycles for Li||LiCoO 2 full cells.

25 ENERGY STORAGE↗
NASA NTRS2000

Aerothermodynamic Analysis of the Project FIRE II Afterbody Flow

35 years later, the Project FIRE II ballistic reentry to Earth at a nominal velocity of 11.4 km/s remains one of the best sources of heating data for the design of sample return capsules. The data from this flight experiment encompass both the thermochemical non-equilibrium and equilibrium flow regimes and include measurements of both radiative and total heating on the forebody and afterbody. Because of this, a number of researchers have performed computational fluid dynamics (CFD) simulations of the forebody of the FIRE II entry vehicle, with generally good results. In particular, Olynick et. al. coupled a Navier-Stokes solver (GIANTS) with a radiation code (NOVAR) and showed excellent agreement in surface heat transfer over the FIRE II trajectory between 1634 and 1651 seconds (77 km to 37 km). However, in most cases the primary motivation of the previous work was to understand and model the coupling between shock layer radiation and aerothermodynamics, and thus the simulations concentrated on the forebody flow only. To our knowledge there have been no prior published attempts to reproduce the afterbody heating data. However, an understanding of this data is critical to our efforts to design the next generation of Earth and planetary entry vehicles and to assess our need for additional flight data.

Wright, Micheal J.↗
DOE OSTI2022

Boiling and cavitation caused by transient heat transfer in superfluid helium-4

Superfluid helium-4 (He II) has been widely utilized as a coolant in various scientific and engineering applications due to its superior heat transfer capability. An important parameter required in the design of many He II based cooling systems is the peak heat flux $q^*$, which refers to the threshold heat flux above which boiling spontaneously occurs in He II. Past experimental and numerical studies showed that $q^*$ increases when the heating time $t_h$ is reduced, which leads to an intuitive expectation that very high $q^*$ may be achievable at sufficiently small $t_h$. Knowledge on how $q^*$ actually behaves at small $t_h$ is important for applications such as laser ablation in He II. Furthermore we present a numerical study on the evolution of the thermodynamic state of the He II in front of a planar heater by solving the He II two-fluid equations of motion. For an applied heat flux, we determine the heating time beyond which the He II near the heater transits to the vapor phase. As such, a curve correlating $q^*$ and $t_h$ can be obtained, which nicely reproduces some relevant experimental data. Surprisingly, we find that there exists a critical peak heat flux $q^*_c$, above which boiling occurs nearly instantaneously regardless of $t_h$. We reveal that the boiling in this regime is essentially cavitation caused by the combined effects of the first-sound and the second-sound waves in He II. Based on this physical picture, an analytical model for $q^*_c$ is developed, which reproduces the simulated $q^*_c$ values at various He II bath temperatures and hydrostatic head pressures. This work represents a major progress in our understanding of transient heat transfer in He II.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Long-Term Information Management (LTIM) of Safeguards Data at Repositories: Phase II

One of the challenges of implementing safeguards for geological repositories will be the long-term preservation of safeguards-related data for 100 years or more. While most countries considering the construction and operation of such facilities agree that safeguards information should be preserved, there are gaps with respect to standardized requirements, guidelines, timescales, and approaches. This study analyzes those gaps and explores research to clarify stakeholder needs, identify current policies, approaches, best practices and international standards, and explores existing safeguards information management infrastructure. The study also attempts to clarify what a safeguards data classification system might look like, how long data should be retained, and how information should be exchanged between stakeholders at different phases of a repository’s life cycle. The analysis produced a variety of recommendations on what information to preserve, how to preserve it, where to store it, retention options and how to exchange information in the long term. Key findings include the use of the globally recognized international records management standard, ISO15489, for guidance on the development of information management systems, and the development of a Key Information File (KIF). The KIF could be used to identify only the most relevant, high-level safeguards information and the history of decision making about the repository. The study also suggests implementing on-site and off-site records storage in digital and physical form; developing a safeguards data classification system; long-term records retention with periodic reviews every 5 to 10 years during each phase of the repository life cycle; and establishing transition procedures well in advance so that data shepherds and records officers can transfer information with incoming facility managers effectively and efficiently. These and other recommendations are further analyzed in this study.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Regional-scale soil carbon predictions can be enhanced by transferring global-scale soil–environment relationships

Accurate modelling and mapping soil organic carbon are crucial for supporting soil health restoration and climate change mitigation at both regional and global scales. However, regional soil predictions often suffer from data scarcity and high prediction uncertainty. Utilizing a pre-trained global-to-regional soil carbon predictive model can be a potential solution to address this challenge. Despite its promise, how to construct and apply the global-scale model to enhance regional-scale soil carbon mapping remains largely unexplored. Here, we propose the Global Soil Carbon Pre-trained Model (GSoilCPM), a deep-learning-based domain adaptative model, to enhance regional-scale soil carbon predictions. Based on large amount of environmental covariate data and 106,167 soil samples across the globe, we verify our hypothesis of the effectiveness of this 'global-to-regional' modelling strategy. The pre-trained model can be then transferred and fine-tuned to bridge the regional- and global-scale soil–environment relationships. We applied and validated this modelling strategy in four regional-scale study areas, three in the Northern Hemisphere and one in the Southern Hemisphere, each with distinct environmental background. Compared to traditional modelling approaches as a baseline, four case studies all demonstrated significant improvement in prediction accuracy across diverse environments and varying data availabilities. The average percentage improvement across all regions is 10.93% (absolute values decreased by 1.20 g kg−1 averagely) in MAE and 29.04% (absolute values increased by 0.10 averagely) in CCC. The applicability and future horizons of using GSoilCPM were further discussed. We further reveal that regions with fewer soil samples or lower baseline accuracy benefit more from the pre-trained global model. Our findings highlight the advantages of leveraging the generalized knowledge from global models to enhance specifically localized soil modelling, positioning a potential paradigm shift in digital soil mapping, and far-reaching implications for soil monitoring and land management.

Deep learning↗
DOE OSTI2015

Reactive transport benchmarks for subsurface environmental simulation

Over the last 20 years, we have seen firsthand the evolution of multicomponent reactive transport modeling and the expanding range and increasing complexity of subsurface applications it is being used to address. There is a growing reliance on reactive transport modeling (RTM) to address some of the most compelling issues facing our planet: climate change, nuclear waste management, contaminant remediation, and pollution prevention. While these issues are motivating the development of new and improved capabilities for subsurface environmental modeling using RTM (e.g., biogeochemistry from cell-scale physiology to continental-scale terrestrial ecosystems, nonisothermal multiphase conditions, coupled geomechanics), there remain longstanding challenges in characterizing the natural variability of hydrological, biological, and geochemical properties in subsurface environments and limited success in transferring models between sites and across scales. An equally important trend over the last 20 years is the evolution of modeling from a service sought out after data has been collected to a multifaceted research approach that provides (1) an organizing principle for characterization and monitoring activities; (2) a systematic framework for identifying knowledge gaps, developing and integrating new knowledge; and (3) a mechanistic understanding that represents the collective wisdom of the participating scientists and engineers. There are now large multidisciplinary projects where the research approach is model-driven, and the principal product is a holistic predictive simulation capability that can be used as a test bed for alternative conceptualizations of processes, properties, and conditions. Much of the future growth and expanded role for RTM will depend on its continued ability to exploit technological advancements in the earth and environmental sciences. Advances in measurement technology, particularly in molecular biology (genomics), isotope fractionation, and high-resolution X-ray spectroscopy, have created new lines of research that can be used to inform the conceptualization of reactions and rate laws and validate mechanistic models. For example, spectroscopy has identified the oxidation states of key components and elemental distributions at increasingly smaller scales and lower concentrations; molecular biology has progressed from identifying the presence of microbes to characterization of which microbial communities are active and what they are doing (i.e., microbial function), which has led in turn to the identification of active processes under conditions beyond what analytical chemistry can discern; isotope ratios in pore water and solid phases that can be used to distinguish between biotic from abiotic processes, sorption from precipitation, and origin and age of groundwater. The other noteworthy development that is expanding the role of RTM in subsurface environmental modeling is he advance in computational technology that is enabling the simulation of more coupled processes with increasing mechanistic detail. In some cases, this involves the inclusion of more reactive species and/or microbial populations in the simulations; in other cases, the impact is through the ability to achieve high resolution of property distributions over longer simulated times. To achieve these ambitious objectives for subsurface reactive transport simulation, the subsurface science and engineering community is being driven to provide accurate assessments of engineering performance and risk for important issues with far-reaching consequences. As a result, the complexity and detail of subsurface processes, properties, and conditions that can be simulated have significantly expanded. This expansion was enabled, in part, by advances in measurement technology, computing technology, and numerical techniques.

benchmarking↗
DOE OSTI2018

Emerging Magnetic Resonance Imaging Technologies for Radiation Therapy Planning and Response Assessment

Functional and molecular MRI techniques are capable of measuring biologic properties of tumor tissue. Knowledge of these biological properties may improve radiation treatment by more accurately identifying tumor volumes, characterizing radioresistant subvolumes of tumor before radiation therapy (RT), and identifying recurrent disease after RT. Intravoxel incoherent motion MRI, blood oxygenation level–dependent MRI, tissue oxygenation level–dependent MRI, hyperpolarized {sup 13}C MRI, and chemical exchange saturation transfer MRI are relatively new MRI techniques that have shown promise for contributing to RT planning and response assessment. This review critically evaluates these emerging MR techniques, their potential role in RT planning, utility to date, and challenges to integration into the current clinical workflow.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

Intrinsic activation energies for ring contraction of allylic cations in zeolites

Cyclic carbocations are important intermediates in zeolite-catalyzed chemistries such as methanol-to-hydrocarbons conversion, naphthenes ring opening, or coke formation. While information about their thermodynamic stability exists, little is known about the kinetics of formation and transformation of cyclic carbocations in zeolites. To fill this knowledge gap, ring contraction of the 1,3,5,5-tetramethylcyclohexenyl cation (C 10 H 17 + ), a representative of 6-membered ring allylic cations, was investigated by in situ UV–vis and IR spectroscopy. Protonic forms of zeolites served as catalysts, at temperatures from 80 °C to 135 °C. Significant oligomerization and hydride transfer in BEA and FAU hampered kinetics analysis, whereas ring contraction dominated in the channels of MOR. The reactant cation, characterized by an electronic absorption at 314 nm and an allylic stretch at 1549 cm −1 , contracted to both a 1,3-alkyl-substituted cyclopentenyl cation (287 nm and 1506 cm −1 ) and a 1,2,3-alkyl-substituted cyclopentenyl cation (297 nm and 1489 cm −1 ). Collection of time-resolved IR spectra and fitting of the intensities with various kinetic models revealed a third transformation, which is expected from thermodynamics: the 1,3-alkyl-substituted cyclopentenyl cation isomerizes to the 1,2,3-alkyl-substituted cyclopentenyl cation. Series of IR spectra recorded at different temperatures delivered intrinsic activation enthalpies (entropies) in MOR of 67 ± 2 kJ mol −1 (−130 ± 6 J mol −1 K −1 ) and 90 ± 3 kJ mol −1 (−70 ± 8 J mol −1 K −1 ) for the contraction to 1,3- and 1,2,3-substituted species, and of 88 ± 5 kJ mol −1 (−84 ± 12 J mol −1 K −1 ) for the isomerization. The findings characterize one path – via contraction of larger rings – to different cyclopentenyl species in zeolites; and the associated, moderate activation energies suggest such transformations contribute to many complex hydrocarbon reaction networks.

Acid catalysis↗
DOE OSTI2015

Comparing Quasiparticle H 2 O Level Alignment on Anatase and Rutile TiO 2

Knowledge of the alignment of molecular frontier levels in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate’s highest occupied molecular orbital (HOMO) levels relative to the substrate’s valence band maximum (VBM) in the interface describes the favorability of photogenerated hole transfer from the VBM to the adsorbed molecule. This is a key quantity for assessing and comparing H 2 O photooxidation activities on two prototypical photocatalytic TiO 2 surfaces: anatase (A)-TiO 2 (101) and rutile (R)-TiO 2 (110). Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G 0 W 0 calculations, we assess the relative photocatalytic activity of intact and dissociated H 2 O on coordinately unsaturated (Ticus) sites of idealized stoichiometric A-TiO 2 (101)/R-TiO 2 (110) and bridging O vacancies (O br vac ) of defective A-TiO 2-x (101)/R-TiO 2-x (110) surfaces (x = 1/4, 1/8) for various coverages. Such a many-body treatment is necessary to correctly describe the anisotropic screening of electron-electron interactions at a photocatalytic interface and, hence, obtain accurate interfacial level alignments. The more favorable ground state HOMO level alignment for A-TiO 2 (101) may explain why the anatase polymorph shows higher photocatalytic activities than the rutile polymorph. Our results indicate that (1) hole trapping is more favored on A-TiO 2 (101) than RTiO 2 (110) and (2) HO@Ti cus is more photocatalytically active than intact H 2 O@Ti cus .

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

In situ secondary organic aerosol formation from ambient pine forest air using an oxidation flow reactor

Abstract. An oxidation flow reactor (OFR) is a vessel inside which the concentration of a chosen oxidant can be increased for the purpose of studying SOA formation and aging by that oxidant. During the BEACHON-RoMBAS (Bio-hydro-atmosphere interactions of Energy, Aerosols, Carbon, H2O, Organics & Nitrogen–Rocky Mountain Biogenic Aerosol Study) field campaign, ambient pine forest air was oxidized by OH radicals in an OFR to measure the amount of SOA that could be formed from the real mix of ambient SOA precursor gases, and how that amount changed with time as precursors changed. High OH concentrations and short residence times allowed for semicontinuous cycling through a large range of OH exposures ranging from hours to weeks of equivalent (eq.) atmospheric aging. A simple model is derived and used to account for the relative timescales of condensation of low-volatility organic compounds (LVOCs) onto particles; condensational loss to the walls; and further reaction to produce volatile, non-condensing fragmentation products. More SOA production was observed in the OFR at nighttime (average 3 µg m−3 when LVOC fate corrected) compared to daytime (average 0.9 µg m−3 when LVOC fate corrected), with maximum formation observed at 0.4–1.5 eq. days of photochemical aging. SOA formation followed a similar diurnal pattern to monoterpenes, sesquiterpenes, and toluene+p-cymene concentrations, including a substantial increase just after sunrise at 07:00 local time. Higher photochemical aging (> 10 eq. days) led to a decrease in new SOA formation and a loss of preexisting OA due to heterogeneous oxidation followed by fragmentation and volatilization. When comparing two different commonly used methods of OH production in OFRs (OFR185 and OFR254-70), similar amounts of SOA formation were observed. We recommend the OFR185 mode for future forest studies. Concurrent gas-phase measurements of air after OH oxidation illustrate the decay of primary VOCs, production of small oxidized organic compounds, and net production at lower ages followed by net consumption of terpenoid oxidation products as photochemical age increased. New particle formation was observed in the reactor after oxidation, especially during times when precursor gas concentrations and SOA formation were largest. Approximately 4.4 times more SOA was formed in the reactor from OH oxidation than could be explained by the VOCs measured in ambient air. To our knowledge this is the first time that this has been shown when comparing VOC concentrations with SOA formation measured at the same time, rather than comparing measurements made at different times. Several recently developed instruments have quantified ambient semivolatile and intermediate-volatility organic compounds (S/IVOCs) that were not detected by a proton transfer reaction time-of-flight mass spectrometer (PTR-TOF-MS). An SOA yield of 18–58 % from those compounds can explain the observed SOA formation. S/IVOCs were the only pool of gas-phase carbon that was large enough to explain the observed SOA formation. This work suggests that these typically unmeasured gases play a substantial role in ambient SOA formation. Our results allow ruling out condensation sticking coefficients much lower than 1. These measurements help clarify the magnitude of potential SOA formation from OH oxidation in forested environments and demonstrate methods for interpretation of ambient OFR measurements.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1989

Radiance calibration of spherical integrators

Techniques for improving the knowledge of the radiance of large area spherical and hemispherical integrating energy sources have been investigated. Such sources are used to calibrate numerous aircraft and spacecraft remote sensing instruments. Comparisons are made between using a standard source based calibration method and a quantum efficient detector (QED) based calibration method. The uncertainty involved in transferring the calibrated values of the point source standard lamp to the extended source is estimated to be 5 to 10 percent. The use of the QED allows an improvement in the uncertainty to 1 to 2 percent for the measurement of absolute radiance from a spherical integrator source.

Mclean, James T.↗
NASA NTRS2020

Neural Network Reflectance Prediction Model for Both Open Ocean and Coastal Waters

Remote sensing of global ocean color is a valuable tool for understanding the ecology and biogeochemistry of the worlds oceans, and provides critical input to our knowledge of the global carbon cycle and the impacts of climate change. Ocean polarized reflectance contains information about the constituents of the upper ocean euphotic zone, such as colored dissolved organic matter (CDOM), sediments, phytoplankton, and pollutants. In order to retrieve the information on these constituents, remote sensing algorithms typically rely on radiative transfer models to interpret water color or remote-sensing reflectance; however, this can be resource-prohibitive for operational use due to the extensive CPU time involved in radiative transfer solutions. In this work, we report a fast model based on machine learning techniques, called Neural Network Reflectance Prediction Model (NNRPM), which can be used to predict ocean bidirectional polarized reflectance given inherent optical properties of ocean waters. This supervised model is trained using a large volume of data derived from radiative transfer simulations for coupled atmosphere and ocean systems using the successive order of scattering technique (SOS-CAOS). The performance of the model is validated against another large independent test dataset generated from SOS-CAOS. The model is able to predict both polarized and unpolarized reflectances with an absolute error (AE) less than 0.004 for 99% of test cases. We have also shown that the degree of linear polarization (DoLP) for unpolarized incident light can be predicted with an AE less than 0.002 for 99% of test cases. In general, the simulation time of SOS-CAOS depends on optical depth, and required accuracy. When comparing the average speeds of the NNRPM against the SOS-CAOS model for the same parameters, we see that the NNRPM is able to predict the Ocean BRDF 6000 times faster than SOS-CAOS. Both ultraviolet and visible wavelengths are included in the model to help differentiate between dissolved organic material and chlorophyll in the study of the open ocean and the coastal zone. The incorporation of this model into the retrieval algorithm will make the retrieval process more efficient, and thus applicable for operational use with global satellite observations.

radiative transfer↗
DOE OSTI2017

Role of Cyclic Phase Transitions in Additive Manufacturing of Metals and Alloys - Lessons Learned from Welding Science

Additive manufacturing (also known as 3D printing) of metals is considered to be a disruptive technology, able to produce limited number of high value components with topologically optimized geometries and functionalities. Realization of the above potential for real-world applications is stifled by lack of standard computational design tools; component certifications, varied starting powder feed stock compositions, methods to probe thermomechanical processes, microstructural homogeneity, residual stress, as well as, anisotropic static- and dynamic-material properties. Detailed research of direct energy deposition, laser- and electron-powder bed additive manufacturing demonstrates that the underlying physics of these processes are very similar to welding, except for complex boundary conditions. This paper will review published literature and on-going research with reference to fundamental aspects of heat and mass transfer, solidification under large (103 to 105 K/m) thermal gradients and (10-3 to 100 m/s) liquid solid-interface velocities, as well as, solid->solid transformation under repeated thermal excursions. Case studies on model based qualification of Ni- and Ti- alloy builds made by additive manufacturing (AM), based on the above fundamental knowledge will be discussed.

Babu, Sudarsanam Suresh↗
NASA NTRS1996

NASA/DOD Aerospace Knowledge Diffusion Research Project: US Scientific and Technical Information Policy - Paper 57

In fiscal year 1994, the United States government spent about $68 billion for science and technology. Although there is general agreement among policy makers that the results of this expenditure can be used to enhance technological innovation and improve economic competitiveness, there is no coherent scientific and technical information (STI) policy. The absence of a cohesive policy and STI policy framework means that the transfer and utilization of STI goes uncoordinated. This chapter examines the U.S. government's role in funding science and technology, reviews Federal STI activities and involvement in the transfer and use of STI resulting from federally-funded science and technology, presents issues surrounding the use of federally-funded STI, and offers recommendations for improving the transfer and use of STI.

Pinelli, Thomas E.↗
DOE OSTI2024

Structural Asymmetry and Chiral-Induced Spin Selectivity in Chiral Palladium-Halide Semiconductors

Chiral Pb-free metal-halide semiconductors (MHSs) have attracted considerable attention in the field of spintronics due to various interesting spin-related properties and chiral-induced spin selectivity (CISS) effect. Despite their excellent chemical and structural tunability, the material scope and crystal structure of Pb-free chiral MHSs exhibiting the CISS effect are still limited; chiral MHSs that have metal-halide structures of octahedra and tetrahedra are only reported. Here, we report a new class of chiral MHSs, of which palladium (Pd)-halides are formed in 1D square-pyramidal structures or 0D square-planar structures, with a general formula of ((R/S-MBA) 2 PdBr 4 ) 1-x ((R/S-MBA) 2 PdCl 4 ) x (MBA = methylbenzylammonium; x = 0, 0.25, 0.5, 0.75, and 1) for the first time. The crystals adopt the 1D helical chain of Pd-halide square-pyramid (for x = 0, 0.25, 0.5, and 0.75) and 0D structure of Pd-halide square-plane (for x = 1). All the Pd-halides are distorted by the interaction between the halide and the chiral organic ammonium and arranged in a noncentrosymmetric position. Circular dichroism (CD) for ((R/S-MBA) 2 PdBr 4 ) 1-x ((R/S-MBA) 2 PdCl 4 ) x indicates that chirality was transferred from chiral organic ammonium to Pd-halide inorganics. ((R-MBA) 2 PdBr 4 ) 1-x ((R-MBA) 2 PdCl 4 ) x (x = 0, 0.25, 0.5, and 0.75) shows a distortion index of 0.127-0.128, which is the highest value among the previously reported chiral MHSs to the best of our knowledge. We also find that (R/S-MBA) 2 Pd(Br 1-x Cl x ) 4 crystals grow along the out-of-plane direction during spin coating and have high c-axis orientation and crystallinity, and (R/S-MBA) 2 Pd(Br 1-x Cl x ) 4 (x = 0 and 0.5) crystals exhibit a CISS effect in polycrystalline bulk films. In conclusion, these results demonstrate the possibility of a new metal-halide series with square-planar structures or square-pyramidal structures for future spintronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Amplitude Analysis of ωπ0 Photoproduction at GlueX

spectrum of light mesons produced from a linearly polarized photon beam. The production and decays of a light meson resonance X such as γp → Xp′ →ωπ0p′ can be modeled with polarized vector-pseudoscalar ampli- tudes, which can describe the contribution of individual amplitudes to the total measured intensity. The status of mass-independent fits to the ωπ0 mass spectrum over a wide range of mass and momentum transfer−twill be presented, with an emphasis on interactions with the b1(1235) meson. We will also present in parallel an analysis of moments of the angular dis- tributions for the same process, as a means of verifying the stability of the amplitude-based results. These results will help to improve the broader knowledge of light meson states and how they are produced.

Scheuer, Kevin [College of William and Mary, Willi↗
NASA NTRS2002

Timekeeping for the Space Technology 5 (ST-5) Mission

Space Technology 5, or better known as ST-5, is a space technology development mission in the New Millennium Program (NMP) and NASA s first experiment in the design of miniaturized satellite constellations. The mission will design, integrate and launch multiple spacecraft into an orbit high above the Earth s protective magnetic field known as the magnetosphere. Each spacecraft incorporates innovative technology and constellation concepts which will be instrumental in future space science missions. A total of three ST-5 spacecraft will be launched as secondary payloads into a highly elliptical geo-synchronous transfer orbit, and will operate as a 3-element constellation for a minimum duration of 90 days. In order to correlate the time of science measurements with orbit position relative to the Earth, orbit position in space (with respect to other objects in space) and/or with events measured on Earth or other spacecraft, accurate knowledge of spacecraft and ground time is needed. Ground time as used in the USA (known as Universal Time Coordinated or UTC) is maintained by the U.S. Naval Observatory. Spacecraft time is maintained onboard within the Command and Data Handling (C&DH) system. The science requirements for ST-5 are that spacecraft time and ground time be correlatable to each other, with some degree of accuracy. Accurate knowledge of UTC time on a spacecraft is required so that science measurements can be correlated with orbit position relative to the Earth, orbit position in space and with events measured on Earth or other spacecraft. The most crucial parameter is not the clock oscillator frequency, but more importantly, how the clock oscillator frequency varies with time or temperature (clock oscillator drift). Even with an incorrect clock oscillator frequency, if there were no drift, the frequency could be assessed by comparing the spacecraft clock to a ground clock during a few correlation events. Once the frequency is accurately known, it is easy enough to make a regular adjustment to the spacecraft clock or to calculate the correct ground time for a given spacecraft clock time. The oscillator frequency, however, is temperature dependent, drifts with age and is affected by radiation; hence, repeated correlation measurements are required.

Raphael, Dave↗