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At least 937 records · Page 52

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DOE OSTI2025

Why Are 5-Thioglycopyranosyl Donors More Axially Selective than their Glycopyranosyl Counterparts? A Low and Variable Temperature NMR Spectroscopy and Computational Study

5-Thioglycopyranosyl donors differ in reactivity and selectivity from simple glycopyranosyl donors. An extensive study has been conducted on the nature and stability of the reactive intermediates generated on the activation of per-O-acetyl and per-O-methyl 5-thioglucopyranosyl donors and the corresponding glucopyranosyl donors. Variable temperature nuclear magnetic resonance (NMR) studies with per-O-methylated or per-O-acetyl glycosyl sulfoxides and trichloroacetimidates on activation with trifluoromethanesulfonic anhydride or trimethylsilyl triflate are reported. These show that following initial adduct formation with the promoter conversion of the 5-thioglucopyranosyl donors to the 5-thioglucopyranosyl triflates requires higher temperatures than that of the glucopyranosyl donors to the glucopyranosyl triflates. It is demonstrated that neighboring group participation is a less important phenomenon for the peracetylated thioglucosyl donors than for the peracetylated glucosyl donors. A simple thiocarbenium ion was generated by protonation of 2,3-dihydro-4H-thiopyran at low temperature and characterized by NMR spectroscopy. However, the corresponding 5-thioglucopyranosyl thenium ions were not observed in any of the NMR studies of the 5-thiopyranosyl donors: the electron-withdrawing C–O bonds around the thiopyranoside core discourage thiocarbenium ion formation, just as they discourage oxocarbenium ion formation. Density functional theory (DFT) calculations reveal the tetrahydrothiopyranyl thiocarbenium ion to be approximately 2.5 kcal/mol lower in energy than the corresponding tetrahydropyranyl oxocarbenium ion relative to the corresponding covalent triflates. However, the computations reveal a 5.8 kcal/mol activation barrier for conversion of the tetrahydrothiopyranyl triflate to the thiocarbenium ion, while formation of the oxocarbenium ion–triflate ion pair from tetrahydropyranyl triflate requires only 2.6 kcal·mol –1 . Overall, the greater axial selectivity of 5-thioglycopyranosyl donors compared to analogous glycopyranosyl donors derives from (i) the lower kinetic reactivity necessitating higher reaction temperatures, (ii) the greater stability of the thiocarbenium ion over the oxocarbenium ion facilitating equilibration under thermodynamic conditions, (iii) the greater magnitude of the anomeric effect in the 5-thiosugars, and (iv) decreased neighboring group participation in the per-esterified 5-thiosugars.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Asymmetric loading of TnsE regulates Tn7 targeting of DNA replication structures

Abstract Tn7 transposable elements are known for their sophisticated target-site selection mechanisms. For the prototypical Tn7 element, dedicated transposon-encoded proteins direct insertions to either a conserved site in the chromosome or replicating DNA structures in conjugal plasmids, ensuring the vertical and horizontal spread of the element. While the pathway targeting the attTn7 site in the bacterial chromosome has been extensively studied, the pathway targeting DNA replication structures remains poorly understood. We have used an integrative structural biology approach to elucidate how the Tn7-encoded protein TnsE recognizes replication sites. Using native mass spectrometry, we found that TnsE forms 1:1 and 2:1 (TnsE:DNA) complexes on 3′-recessed DNA, with gain-of-function TnsE variants favoring the formation of 2:1 complexes. Structural characterization confirms that two TnsE molecules bind to DNA with the C-terminal domain of the protein recognizing duplex DNA, leaving the N-terminal domain to impose DNA substrate specificity and recruit the core transposition machinery. Collectively, our work is consistent with a model where TnsE-mediated target-site selection relies on the formation of an asymmetric TnsE:DNA complex to recruit the Tn7 transposase to DNA replication structures.

Biochemistry & Molecular Biology↗

DOE OSTI2020

Low-Energy Electron Elastic Total Cross Sections for Ho, Er, Tm, Yb, Lu, and Hf Atoms

The robust Regge-pole methodology wherein is fully embedded the essential electron-electron correlation effects and the vital core polarization interaction has been used to explore negative ion formation in the large lanthanide Ho, Er, Tm, Yb, Lu, and Hf atoms through the electron elastic total cross sections (TCSs) calculations. These TCSs are characterized generally by dramatically sharp resonances manifesting ground, metastable, and excited negative ion formation during the collisions, Ramsauer-Townsend minima, and shape resonances. The novelty and generality of the Regge-pole approach is in the extraction of the negative ion binding energies (BEs) of complex heavy systems from the calculated electron TCSs. The extracted anionic BEs from the ground state TCSs for Ho, Er, Tm, Yb, Lu, and Hf atoms are 3.51 eV, 3.53 eV, 3.36 eV, 3.49 eV, 4.09 eV and 1.68 eV, respectively. The TCSs are presented and the extracted from the ground; metastable and excited anionic states BEs are compared with the available measured and/or calculated electron affinities. We conclude with a remark on the existing inconsistencies in the meaning of the electron affinity among the various measurements and/or calculations in the investigated atoms and make a recommendation to resolve the ambiguity.

Felfli, Zineb↗

NASA NTRS1972

Mineralogy, petrology and chemistry of lunar rock 12039.

Rock 12039 belongs to the olivine-depleted group of magmatic rocks characterized by normative and modal SiO2, absence or very low abundance of olivine, and high FeO/(FeO + MgO), Ti/Cr, and CaO/MgO ratios. Clinopyroxenes in this rock show a complex, essentially continuous, compositional zonation from augite cores through ferroaugite to ferrohedenbergite with an abrupt discontinuity at the pyroxferroite contact and, thus, are different from pyroxene in most other Apollo 12 rocks. Two grains contain thin subcalcic pigeonite zones. Texture, presence of very fine (less than 1 micron) exsolution lamallae, and pyroxene zoning indicate a relatively rapid cooling history and pronounced in situ chemical fractionation.

Bunch, T. E.↗

NASA NTRS1974

Apparatus for establishing flow of a fluid mass having a known velocity

An apparatus for establishing a flow of fluid mass, such as gas, having a known velocity is introduced. The apparatus is characterized by an hermetically sealed chamber conforming to a closed-loop configuration and including a throat and a plurality of axially displaceable pistons for sweeping through the throat a stream of gas including a core and an unsheared boundary layer. Within the throat there is a cylindrical coring body concentrically related to the throat for receiving the core, and a chamber surrounding the cylindrical body for drawing off the boundary layer, whereby the velocity of the core is liberated from the effects of the velocity of the boundary layer.

Price, P.↗

NASA NTRS1982

Centralized versus distributed propulsion

The functions and requirements of auxiliary propulsion systems are reviewed. None of the three major tasks (attitude control, stationkeeping, and shape control) can be performed by a collection of thrusters at a single central location. If a centralized system is defined as a collection of separated clusters, made up of the minimum number of propulsion units, then such a system can provide attitude control and stationkeeping for most vehicles. A distributed propulsion system is characterized by more numerous propulsion units in a regularly distributed arrangement. Various proposed large space systems are reviewed and it is concluded that centralized auxiliary propulsion is best suited to vehicles with a relatively rigid core. These vehicles may carry a number of flexible or movable appendages. A second group, consisting of one or more large flexible flat plates, may need distributed propulsion for shape control. There is a third group, consisting of vehicles built up from multiple shuttle launches, which may be forced into a distributed system because of the need to add additional propulsion units as the vehicles grow. The effects of distributed propulsion on a beam-like structure were examined. The deflection of the structure under both translational and rotational thrusts is shown as a function of the number of equally spaced thrusters. When two thrusters only are used it is shown that location is an important parameter. The possibility of using distributed propulsion to achieve minimum overall system weight is also examined. Finally, an examination of the active damping by distributed propulsion is described.

Clark, J. P.↗

NASA NTRS2022

Europan Molecular Indicators of Life Investigation (EMILI) for a Future Europa Lander Mission

The Europan Molecular Indicators of Life Investigation (EMILI) is an instrument concept being developed for the Europa Lander mission currently under study. EMILI will meet and exceed the scientific and technical/resource requirements of the organic composition analyzer identified as a core instrument on the Lander. EMILI tightly couples two complementary analytical techniques, based on 1) liquid extraction and processing with capillary electrophoresis and 2) thermal and chemical extraction with gas chromatography, to robustly detect, structurally characterize, and quantify the broadest range of organics and other Europan chemicals over widely-varying concentrations. Dual processing and analysis paths enable EMILI to perform a thorough characterization of potential molecular biosignatures and contextual compounds in collected surface samples. Here we present a summary of the requirements, design, and development status of EMILI with projected scientific opportunities on the Europa Lander as well as on other potential life detection missions seeking potential molecular biosignatures in situ.

Europa↗

NASA NTRSDate not supplied

A Database of CFD-Based Buffet Forcing Functions for Artemis I Structural Response Evaluation

Time-accurate FUN3D simulations are utilized to estimate buffet-induced unsteady forces experienced by the Space Launch System during the Artemis I (AR01) flight. A set of FUN3D simulations was developed that employed time-accurate mesh translations to simulate the changing velocity and attitude based on the AR01 best estimated trajectory. In these simulations, referred to as accelerating-flow simulations, the freestream Mach number increased from 0.80 to 1.92. Additional time-accurate simulations were obtained at constant freestream Mach number equal to 0.95, 1.18, 1.70, thereby simulating stationary conditions experienced by the flow in a wind-tunnel. On the grounds of favorable comparisons between simulated and flight-measured environments, the FUN3D-based surface pressures were utilized to develop a buffet forcing function (BFF) database. This BFF database was analyzed to characterize the spatial distribution and frequency content of the buffet forces during transonic and supersonic portions of the AR01 flight. The region of interest is located downstream of the forward attachment (FA) hardware between the core stage and the solid rocket boosters where vortex shedding off the FA protuberance produces significant unsteadiness. The analysis reveals that, at transonic and supersonic conditions, buffet forces that are based on constant freestream Mach number data are a good approximation of those based on accelerating-flow simulations.

FUN3D↗

NASA NTRSDate not supplied

A Database of CFD-Based Buffet Forcing Functions for Artemis I Structural Response Evaluation

transonic buffet↗

DOE OSTI2021

Floor and ceiling effects in the EORTC QLQ-C30 Physical Functioning subscale among patients with advanced or metastatic breast cancer

The European Organization for Research and Treatment of Cancer (EORTC) Quality of Life Questionnaire Core 30 Physical Functioning subscale is a widely used patient-reported outcome measure that quantifies cancer patients' physical functioning. Strong floor/ceiling effects can affect a scale's sensitivity to change. The aim of this study was to characterize floor/ceiling effects of the physical functioning domain in patients with advanced/metastatic breast cancer enrolled in commercial clinical trials and a community-based trial. The clinical trial cohort comprised patients from 5 registrational trials submitted to the Food and Drug Administration for review (2010-2017). The community cohort comprised a subgroup of patients from the Alliance Patient Reported Outcomes to Enhance Cancer Treatment (PRO-TECT) trial. The distribution of patient responses to Physical Functioning items and the summed score were assessed at the baseline and 3-month follow-up for both cohorts. Descriptive statistics were used to determine floor/ceiling effects at the item and scale levels. The clinical trial cohort and the community cohort consisted of 2407 and 178 patients, respectively. Twenty-four percent or more of the respondents reported “not at all” for having trouble/needing help with each Physical Functioning item across both cohorts and measurement time points. Fourteen to twenty percent of the patients scored perfectly (100 of 100) on the Physical Functioning subscale summary measure (where higher scores indicated better physical functioning) across both cohorts and time points. Minor floor effects and notable ceiling effects were found at the item and scale levels of the Physical Functioning subscale, regardless of cohort, and this creates some uncertainty about its ability to detect changes in physical functioning among high-functioning patients. In conclusion, investigators may consider adding additional high-functioning items from the EORTC's item library to more accurately describe the impact of anticancer treatment on patients' physical functioning.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2011

Next-Generation Satellite Precipitation Products for Understanding Global and Regional Water Variability

A major challenge in understanding the space-time variability of continental water fluxes is the lack of accurate precipitation estimates over complex terrains. While satellite precipitation observations can be used to complement ground-based data to obtain improved estimates, space-based and ground-based estimates come with their own sets of uncertainties, which must be understood and characterized. Quantitative estimation of uncertainties in these products also provides a necessary foundation for merging satellite and ground-based precipitation measurements within a rigorous statistical framework. Global Precipitation Measurement (GPM) is an international satellite mission that will provide next-generation global precipitation data products for research and applications. It consists of a constellation of microwave sensors provided by NASA, JAXA, CNES, ISRO, EUMETSAT, DOD, NOAA, NPP, and JPSS. At the heart of the mission is the GPM Core Observatory provided by NASA and JAXA to be launched in 2013. The GPM Core, which will carry the first space-borne dual-frequency radar and a state-of-the-art multi-frequency radiometer, is designed to set new reference standards for precipitation measurements from space, which can then be used to unify and refine precipitation retrievals from all constellation sensors. The next-generation constellation-based satellite precipitation estimates will be characterized by intercalibrated radiometric measurements and physical-based retrievals using a common observation-derived hydrometeor database. For pre-launch algorithm development and post-launch product evaluation, NASA supports an extensive ground validation (GV) program in cooperation with domestic and international partners to improve (1) physics of remote-sensing algorithms through a series of focused field campaigns, (2) characterization of uncertainties in satellite and ground-based precipitation products over selected GV testbeds, and (3) modeling of atmospheric processes and land surface hydrology through simulation, downscaling, and data assimilation. An overview of the GPM mission, science status, and synergies with HyMex activities will be presented

Hou, Arthur Y.↗

DOE OSTI2023

Characterization of solid particle candidates for application in thermal energy storage and concentrating solar power systems

Thermal energy storage (TES) enables concentrating solar power to remain competitive in the renewable energy mix by firming up intermittent solar resource and providing grid services such as load shifting. Free from siting constraints, stand-alone TES systems show promise as a low-cost alternative to traditional pumped-storage hydropower or compressed air energy storage. At the core of all TES technologies is a storage medium, the selection of which governs many aspects of system design and operation. Although the majority of commercial installations utilize molten salts, solid particles can demonstrate stability over wider temperature ranges. This amounts to increased energy storage densities and corresponding reductions in system cost which is essential in achieving low-cost energy storage. In this work, eight solid particle candidates are systematically identified and screened for application in a specific particle-TES system. The five most promising candidates (CARBO CP and HSP, calcined flint clay (CFC), brown fused alumina (BFA), and silica sand) are further characterized by size and morphology for fluidization suitability, flowability for particle transport, and thermal stability. Calcined flint clay and brown fused alumina are eventually down-selected due to thermal instability at the target operational temperature of 1200 °C. Although the physical characteristics of CARBO outperform silica sand in all categories examined, the marginal performance gains are considered insufficient to justify the additional media cost so silica sand is selected as the leading candidate. Within the silica sand (α-quartz) space, the high end of Geldart Group B particles is identified to satisfy the target fluidization regime for the application of interest without compromising particle flowability. Here, in focused testing, Silica 460 is shown to exhibit sufficient stability through long-duration (500-hour) thermal and cyclic testing (1200 °C), 10-hour testing at 1400 °C, and in contact with candidate refractory containment materials. Finally, an average heat capacity of 1.1 J/g∙ °C is measured over 300-1200 °C with a quartz inversion enthalpy (ΔH α-β ) of 10.7J/g.

14 SOLAR ENERGY↗

DOE OSTI2025

Characterization of MC&A for the Molten Salt Fuel Cycle

Advanced reactor developers are exploring diverse reactor designs, including molten salt reactors (MSRs). These advanced reactors are considered for wider applications and a range of deployment locations, including supporting the integration of renewable energy sources in the grid. There are three main types of MSRs: (1) reactors in which the fuel salt freely circulates within the core; (2) reactors with the fuel salt contained within vented fuel tubes; and (3) reactors that use molten salt solely as a coolant, with the fuel in a separate, solid form. In this document, the term MSR refers specifically to the first two types, which use fuel salt—special nuclear material (enriched uranium, plutonium, and 233 U) in chloride or fluoride form mixed with chloride- or fluoride-based carrier salt in a peritectic mixture—as the primary medium for fission. The composition of fuel salt, both at startup and for makeup or refueling, varies depending on the MSR design and the chosen fuel cycle approach, which can be either once-through or closed. For MSRs, a variety of fuel cycle approaches (e.g., U, U–Pu, U–Pu–TRU, U–Th, U–Pu–Th) are being considered. Fuel in MSRs is much different than traditional solid fuel, including its preparation. The uniqueness warrants investigation into characterizing fuel preparation processes, known as fuel salt synthesis . This effort characterized major fuel preparation and synthesis processes, identifying temperature, equipment, and environmental requirements for uranium-, plutonium-, and thorium-based fuel preparation and synthesis. Because MSR fuel salt synthesis facilities handle special nuclear material in loose, bulk form, a material control and accounting plan will be required for licensing from the US Nuclear Regulatory Commission or under the US Department of Energy authorization. This effort serves as a foundation to investigate material control and accounting approaches for synthesis facilities, including determining measurement points and techniques. Because several MSR developers are planning demonstration facilities in the coming years, this effort will support stakeholders with preparing or reviewing material control and accounting plans for providing assurance that all special nuclear material is accounted for at fuel salt synthesis facilities. This report was produced for Materials Protection, Accounting, and Control Technologies (MPACT) program under the US Department of Energy (DOE), Office of Nuclear Energy, Nuclear Fuel Cycle and Supply Chain.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Observing photo-induced chiral edge states of graphene nanoribbons in pump-probe spectroscopies

Photo-induced edge states in low-dimensional materials have attracted considerable attention due to the tunability of topological properties and dispersion. Specifically, graphene nanoribbons have been predicted to host chiral edge modes upon irradiation with circularly polarized light. Here, we present numerical calculations of time-resolved angle resolved photoemission spectroscopy and trRIXS of a graphene nanoribbon. We characterize pump-probe spectroscopic signatures of photo-induced edge states, illustrate the origin of distinct spectral features that arise from Floquet topological edge modes, and investigate the roles of incoming photon energies and finite core–hole lifetime in RIXS. With momentum, energy, and time resolution, pump-probe spectroscopies can play an important role in understanding the behavior of photo-induced topological states of matter.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Superconducting platinum silicide analyzed by x-ray photoelectron spectroscopy

Platinum silicide has garnered increased attention due to its potential applications as a superconductor within silicon technology. In this work, we characterize a superconducting PtSi film using x-ray photoelectron spectroscopy with an Al K α excitation source. Survey spectra, Pt 5s, Pt 4f, Pt 4d, Pt 4p, Pt 4s, Si 2p, Si 2s, O 1s core levels, and the valence band spectrum were measured. In conclusion, this collection of high-quality core level spectra of a superconducting PtSi film provide reference data for this material, which often has a minimal native silicon oxide layer and overlapping Si and Pt core level peaks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Deposition, Diagenesis, and Sequence Stratigraphy of the Pennsylvanian Morrowan and Atokan Intervals at Farnsworth Unit

Farnsworth Field Unit (FWU), a mature oilfield currently undergoing CO2-enhanced oil recovery (EOR) in the northeastern Texas panhandle, is the study area for an extensive project undertaken by the Southwest Regional Partnership on Carbon Sequestration (SWP). SWP is characterizing the field and monitoring and modeling injection and fluid flow processes with the intent of verifying storage of CO2 in a timeframe of 100–1000 years. Collection of a large set of data including logs, core, and 3D geophysical data has allowed us to build a detailed reservoir model that is well-grounded in observations from the field. This paper presents a geological description of the rocks comprising the reservoir that is a target for both oil production and CO2 storage, as well as the overlying units that make up the primary and secondary seals. Core descriptions and petrographic analyses were used to determine depositional setting, general lithofacies, and a diagenetic sequence for reservoir and caprock at FWU. The reservoir is in the Pennsylvanian-aged Morrow B sandstone, an incised valley fluvial deposit that is encased within marine shales. The Morrow B exhibits several lithofacies with distinct appearance as well as petrophysical characteristics. The lithofacies are typical of incised valley fluvial sequences and vary from a relatively coarse conglomerate base to an upper fine sandstone that grades into the overlying marine-dominated shales and mudstone/limestone cyclical sequences of the Thirteen Finger limestone. Observations ranging from field scale (seismic surveys, well logs) to microscopic (mercury porosimetry, petrographic microscopy, microprobe and isotope data) provide a rich set of data on which we have built our geological and reservoir models.

04 OIL SHALES AND TAR SANDS↗

NASA NTRS1993

Dust temperature distributions in star-forming condensations

The FIR spectra of the central IR condensations in the dense cores of molecular clouds AFGL 2591. B335, L1551, Mon R2, and Sgr B2 are reanalyzed here in terms of the distribution of dust mass as a function of temperature. FIR spectra of these objects can be characterized reasonably well by a given functional form. The general shapes of the dust temperature distributions of these objects are similar and closely resemble the theoretical computations of de Muizon and Rouan (1985) for a sample of 'hot centered' clouds with active star formation. Specifically, the model yields a 'cutoff' temperature below which essentially no dust is needed to interpret the dust emission spectra, and most of the dust mass is distributed in a broad temperature range of a few tens of degrees above the cutoff temperature. Mass, luminosity, average temperature, and column density are obtained, and it is found that the physical quantities differ considerably from source to source in a meaningful way.

Xie, Taoling↗

NASA NTRS2012

Structural Element Testing in Support of the Design of the NASA Composite Crew Module

In January 2007, the NASA Administrator and Associate Administrator for the Exploration Systems Mission Directorate chartered the NASA Engineering and Safety Center (NESC) to design, build, and test a full-scale Composite Crew Module (CCM). For the design and manufacturing of the CCM, the team adopted the building block approach where design and manufacturing risks were mitigated through manufacturing trials and structural testing at various levels of complexity. Following NASA's Structural Design Verification Requirements, a further objective was the verification of design analysis methods and the provision of design data for critical structural features. Test articles increasing in complexity from basic material characterization coupons through structural feature elements and large structural components, to full-scale structures were evaluated. This paper discusses only four elements tests three of which include joints and one that includes a tapering honeycomb core detail. For each test series included are specimen details, instrumentation, test results, a brief analysis description, test analysis correlation and conclusions.

Kellas, Sotiris↗