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At least 469 records · Page 26

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NASA NTRS2011

Observations of a Unique Type of ULF Waves by Low-Latitude Space Technology Five Mission

We report a unique type of ULF waves observed by low-altitude Space Technology 5 (ST-5) constellation mission. ST-5 is a three micro-satellite constellation deployed into a 300 x 4500 km, dawn-dusk, and sun synchronous polar orbit with 105.6deg inclination angle. Due to the Earth s rotation and the dipole tilt effect, the spacecraft s dawn-dusk orbit track can reach as low as subauroral latitudes during the course of a day. Whenever the spacecraft traverse across the dayside closed field line region at subauroral latitudes, they frequently observe strong transverse oscillations at 30-200 mHz, or in the Pc 2-3 frequency range. These Pc 2-3 waves appear as wave packets with durations in the order of 5-10 minutes. As the maximum separations of the ST-5 spacecraft are in the order of 10 minutes, the three ST-5 satellites often observe very similar wave packets, implying these wave oscillations occur in a localized region. The coordinated ground-based magnetic observations at the spacecraft footprints, however, do not see waves in the Pc 2-3 band; instead, the waves appear to be the common Pc 4-5 waves associated with field line resonances. We suggest that these unique Pc 2-3 waves seen by ST-5 are in fact the Doppler-shifted Pc 4-5 waves as a result of rapid traverse of the spacecraft across the resonant field lines azimuthally at low altitudes. The observations with the unique spacecraft dawn-disk orbits at proper altitudes and magnetic latitudes reveal the azimuthal characteristics of field-aligned resonances.

Le, G.↗

NASA NTRS2011

Observations of a Unique Type of ULF Wave by Low-Altitude Space Technology 5 Satellites

We report a unique type of ULF waves observed by low-altitude Space Technology 5 (ST-5) constellation mission. ST-5 is a three-microsatellite constellation deployed into a 300 x 4500 km dawn-dusk and Sun-synchronous polar orbit with 105.6deg inclination angle. Because of the Earth's rotation and the dipole tilt effect, the spacecraft's dawn-dusk orbit track can reach as low as subauroral latitudes during the course of a day. Whenever the spacecraft traverse the dayside closed field line region at subauroral latitudes, they frequently observe strong transverse oscillations at 30-200 mHz, or in the Pc2-3 frequency range. These Pc2-3 waves appear as wave packets with durations in the order of 5-10 min. As the maximum separations of the ST-5 spacecraft are in the order of 10 min, the three ST-5 satellites often observe very similar wave packets, implying these wave oscillations occur in a localized region. The coordinated ground-based magnetic observations at the spacecraft footprints, however, do not see waves in the Pc2-3 band; instead, the waves appear to be the common Pc4-5 waves associated with field line resonances. We suggest that these unique Pc2-3 waves seen by ST-5 are in fact the Doppler-shifted Pc4-5 waves as a result of rapid traverse of the spacecraft across the resonant field lines azimuthally at low altitudes. The observations with the unique spacecraft dawn-dusk orbits at proper altitudes and magnetic latitudes reveal the azimuthal characteristics of field line resonances.

Le, G.↗

NASA NTRS2022

P- and L-Band Retrieval of Subsurface Soil Moisture and Temperature Profiles as First-Order Polynomial Function

This paper demonstrates the potential use of P and L band passive measurements to determine root zone soil moisture (SM) and soil temperature(ST). SM and ST data have been taken as a function of depth during the NASA GSFC PLEX19 experiment in the summer of 2019 at Beltsville, MD, USA. Using these data, a coherent model has been used to compute H and V brightness temperatures at frequencies of 0.8 and 1.4 GHz with an observation angle of 35 degrees. These synthetic brightness data are then used to estimate the SM and ST profiles which are represented by linear polynomials. The inversion problem is formulated as a least square problem that is solved by a global optimization method known as the Adaptive Simulated Annealing(ASA) method. Four inversion examples having different SM and ST profiles are presented. Selected results show that the standard deviation between the retrieved and measured data is less than 0.077 cm3/cm3 for SM, and 2.245 °C for ST.

Ming Li↗

DOE OSTI2014

Maquoketa Shale Caprock Integrity Evaluation

The Knox Project objective is to evaluate the potential of formations within the Cambrian-Ordovician strata above the Mt. Simon Sandstone (St. Peter Sandstone and Potosi Dolomite) as potential targets for carbon dioxide (CO2) sequestration in the Illinois and Michigan Basins. The suitability of the St. Peter Sandstone and Potosi Dolomite to serve as reservoirs for CO2 sequestration is discussed in separate reports. In this report the data gathered from the Knox project, the Illinois Basin – Decatur Project (IBDP) and Illinois Industrial Carbon Capture and Sequestration project (IL-ICCS) are used to make some conclusions about the suitability of the Maquoketa shale as a confining layer for CO2 sequestration. These conclusions are then upscaled to basin-wide inferences based on regional knowledge. Data and interpretations (stratigraphic, petrophysical, fractures, geochemical, risk, seismic) applicable to the Maquoketa Shale from the above mentioned projects was inventoried and summarized. Based on the analysis of these data and interpretations, the Maquoketa Shale is considered to be an effective caprock for a CO2 injection project in either the Potosi Dolomite or St. Peter Sandstone because it has a suitable thickness (~200ft. ~61m), advantageous petrophysical properties (low effective porosity and low permeability), favorable geomechanical properties, an absence of observable fractures and is regionally extensive. Because it is unlikely that CO2 would migrate upward through the Maquoketa Shale, CO2, impact to above lying fresh water aquifers is unlikely. Furthermore, the observations indicate that CO2 injected into the St. Peter Sandstone or Potosi Dolomite may never even migrate up into the Maquoketa Shale at a high enough concentrations or pressure to threaten the integrity of the caprock. Site specific conclusions were reached by unifying the data and conclusions from the IBDP, ICCS and the Knox projects. In the Illinois Basin, as one looks further away from these sites, the formation characteristics are expected to vary. The degree of how well this data can be extrapolated throughout the Basins (regionalized) is difficult to quantify because of the limited amount of data collected on the Maquoketa Shale away from IBDP, IL-ICCS and the Knox projects. Data gathered from the IBDP/IL-ICCS/Knox projects were used to make conclusions about the suitability of the Maquoketa shale as a confining layer for CO2 sequestration. This study indicates that the Maquoketa Shale would be a suitable caprock for a CO2 injection program in either the Potosi Dolomite or St. Peter Sandstone.

Leetaru, Hannes↗

DOE OSTI2015

Streamlining analysis capabilities for SNF management - 15490

A comprehensive, integrated data and analysis tool-the Used Nuclear Fuel-Storage, Transportation and Disposal Analysis Resource and Data System (UNF-ST and DARDS) -is being developed for the US DOE Office of Nuclear Energy (DOE-NE) Nuclear Fuels Storage and Transportation Planning Project (NFST). The overarching goal of UNF-ST and DARDS is to provide a comprehensive controlled source of technical data integrated with key analysis capabilities to characterize inputs to the overall US waste management system from reactor power production through ultimate disposition. UNF-ST and DARDS seamlessly integrates a unified SNF system relational database and key analysis capabilities to simplify and automate the performance of accurate and efficient SNF related analyses to support numerous DOE waste management and fuel cycle activities. Hence, UNF-ST and DARDS enables decision making relative to design, safety, and licensing of SNF systems and facilities by providing the best information available. Automated analysis sequences have been deployed to characterize the discharge inventory and perform criticality, thermal, and dose analyses using time-dependent data. UNF-ST and DARDS provides cask-specific as-loaded safety analysis including criticality, thermal and dose evaluations, as well as results visualization. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

Dose Rate Analysis of As-Loaded Spent Nuclear Fuel Casks - Paper 97

Used Nuclear Fuel Storage, Transportation and Disposal Analysis Resource and Data System (UNF-ST[and]DARDS) is a comprehensive data and calculation capability for UNF safety assessments currently being developed at Oak Ridge National Laboratory through a collaborative effort of multiple national laboratories and industry participants. The purpose of UNF-ST[and]DARDS is to provide a unified domestic UNF system of data and analysis capabilities in support of U.S. Department of Energy waste management and fuel cycle-related objectives. UNF-ST[and]DARDS is designed to provide safety assessments for UNF storage, transportation, and disposal systems based on actual characteristics of the as-loaded UNF (e.g., fuel assembly burnup, enrichment, decay time, cladding integrity, etc.). The cask-specific safety evaluations allow quantification of realistic safety margins and conditions and provide the technical basis for addressing concerns related to potential fuel failure (e.g., for high-burnup fuel). This paper describes the UNF-ST[and]DARDS methodology for calculating radiation dose rates for U.S. Nuclear Regulatory Commission (NRC) licensed casks based on actual UNF canister contents. Realistic dose rate values based on actual canister contents may be used in place of bounding dose rate values to support development of repackaging operations procedures, evaluation of radiation-related transportation risks, and communication with stakeholders. UNF-ST[and]DARDS capabilities have been recently expanded to include automated radiation source term calculations and dose rate analyses of as-loaded transportation casks. This unique capability determines realistic dose rate values based on actual canister UNF contents that may be used in radiation dose assessments to demonstrate safe transportation of commercial UNF. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Nature-GL: A Revolutionary Learning Paradigm Unleashing Nature’s Power in Real-World Spatial-Temporal Graph Learning

Spatial-Temporal Graph Learning (ST-GL) is a prominent research area due to its unique capability to effectively learn real-world graphs. Applications of ST-GL pose stringent and various demands on not only real-time inference with low energy cost and high ac- curacy but also fast training. Unfortunately, as Moore’s Law approaches its limits and ST-GL model complexity drastically grows, the gap between digital hardware’s computational power and ST- GL application demands is widening. In response, this paper introduces Nature-GL, a nature-powered graph learning paradigm that exploits the principle of entropy increase to advance graph learning. In particular, Nature-GL transforms both the training and inference of real-valued ST-GL into electron-speed natural anneal- ing processes of a parameterized dynamical system that represents the target graphs. Experimental results across four real-world ap- plications with six datasets demonstrate that Nature-GL achieves orders-of-magnitude speedups in both training and inference, delivering higher accuracy compared to Graph Neural Networks.

Liu, Chuan [University of Rochester]↗

DOE OSTI2014

U.S. Virgin Islands Wind Resources Update 2014

This report summarized the data collected from two 60-meter (m) meteorological towers (met masts or met towers) and three sonic detection and ranging (SODAR) units on St. Thomas and St. Croix in 2012 and 2013. These results are an update to the previous feasibility study; the collected data are critical to the successful development of a wind project at either site (Lantz et al. 2012). The wind maps for the territory were updated based on these improved data. The National Renewable Energy Laboratory (NREL) conducted measurements from met towers and SODAR units for several locations in the U.S. Virgin Islands (USVI). Both met masts were deployed for more than a year and produced high-quality data (standard industry practice in the wind industry). The Longford (St. Croix) and Bovoni (St. Thomas) sites are estimated to have long-term corrected wind speeds that exceed 7 meters per second (m/s), which may produce financially viable wind projects for both sites. The levelized cost of energy for both sites was estimated at $\$$0.08–$\$$0.14 per kilowatt-hour for typical utility-scale wind turbine with the uncertainty in the estimate driven by uncertainty in the installed capital costs of the proposed wind farms. These estimates assume that the wind production tax credit is not reinstated, but that accelerated depreciation is in place.

17 WIND ENERGY↗

DOE OSTI2017

Development of Streamlined Nuclear Safety Analysis Tool for Spent Nuclear Fuel Applications

To understand the changing nuclear and mechanical characteristics of spent nuclear fuel (SNF) or used nuclear fuel (UNF) and the different storage, transportation, and disposal systems at various stages within the waste management system, different types of analyses are required. These analyses require the use of assorted tools and numerous types of data. Using the appropriate modeling and simulation (M&S) parameters and selecting from the diversity of analytic tools to conduct SNF analyses can be a tedious, error-prone, and time-consuming undertaking for analysts and reviewers alike. A new, integrated data and analysis system was designed to simplify and automate performance of accurate, efficient evaluations for characterizing the input to the overall U.S. nuclear waste management system—the UNF-Storage, Transportation & Disposal Analysis Resource and Data System (UNF-ST&DARDS). A relational database has been assembled to provide a standard means by which UNF-ST&DARDS can succinctly store and retrieve M&S parameters for specific SNF analysis. A library of various analysis model templates is used to communicate M&S parameters for the most appropriate M&S application. A process manager facilitates performance of actual as-loaded, assembly-specific, and cask-specific evaluations. Interactive visualization capabilities facilitate data analysis and results interpretation. To date, UNF-ST&DARDS has completed (1) explicit depletion and decay analysis of every fuel assembly (~245 000) discharged from commercial U.S. reactors through June 2013, with 13 cooling time steps (results include isotopic compositions for 142 isotopes, and radiation and thermal source terms); (2) SNF radiation dose rate evaluations at 1 m for all the fuel assemblies discharged through June 2013; and (3) criticality, shielding, thermal, and containment analyses of hundreds of loaded casks. In conclusion, UNF-ST&DARDS also provides various automated report generation capabilities with dynamic figure and table update capabilities based on changes to the Unified Database.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

A Comparison of As-loaded Dose Calculations to Measured Dose Rates

Demonstrating that the radiation dose fields surrounding spent nuclear fuel (SNF) storage and transportation systems meet the applicable limits set forth in 10 CFR 72 for storage and 10 CFR 71 for transportation is essential for the safe handling of radioactive material. The Used Nuclear Fuel-Storage, Transportation, and Disposal Analysis Resource and Data System (UNF-ST&DARDS) [2] is used to provide realistic estimates of SNF-related safety margins. The UNF-ST&DARDS dose rate analysis approach differs from that used in typical licensing approaches, which use design-basis assemblies with bounding source term characteristics to demonstrate the packaging design complies with the regulations. These bounding licensing approaches can increase the time needed to qualify fuel for loading into dry storage and the time a loaded system must wait prior to transportation. UNF-ST&DARDS dose rate assessments allow quantification of realistic, uncredited safety margins associated with actual fuel loading compared with the regulatory limits. While realistic estimation of the dose field surrounding SNF systems may allow for additional flexibility in operations, it is essential to understand how these predictions compare to measured doses. The U.S. Department of Energy Office of Integrated Waste Management and the Prairie Island Indian Community conducted a transportation dose assessment to estimate the site-specific incident-free radiation doses from shipping SNF by rail from the Prairie Island Nuclear Generating Plant (PINGP) through the Prairie Island Indian Community Reservation and Trust Land [5,6]. For that effort, the dose rates were obtained for 50 TN-40 and TN-40HT systems in storage configurations. This work compares the predicted dose rates from UNF-ST&DARDS as-loaded calculations with dose rates measured from 50 SNF storage systems at PINGP. The remainder of this paper discusses the data obtained for the evaluation, the modeling methods, and the results of the calculations.

spent nuclear fuel (SNF), UNF-ST&DARDS, Validation↗

DOE OSTI2014

The Water Use of Sweet Sorghum and Development of Crop Coefficients

Abstract Reliable estimates of crop water use are essential to economic production of sweet sorghum under irrigated conditions. In Tucson, Arizona, USA, two planting dates, May 5th and June 15th, and four sweet sorghum varieties (M81E, ST, SM and A4) were evaluated to estimate crop coefficients (kc) based on the heat unit accumulation concept (GDD). One irrigation level at 50% depletion of available water capacity prior to irrigation and its effect on juice, biomass and ethanol yields was evaluated. Results show that it was possible to develop heat unit based kc´s for two day‐neutral varieties (ST and SM) and that they required 25% less water than the photo‐sensitive varieties. Peak crop coefficients were determined as 1.13, 1.05, 1.16 and 1.22 for M81E, ST, SM and A4. Results also showed that growing degree days accumulated to flowering were 2226 and 1759 GDD for ST and SM respectively. At a P ‐value of 5% there were differences in crop water use, juice yields and bagasse production among treatments. For the May planting there was a slight effect on ethanol yields but no effect for the June planting, showing that regardless of the planting date and variety they are more likely to be similar. Copyright © 2015 John Wiley & Sons, Ltd.

Martínez‐Cruz, Tania E.↗

DOE OSTI2021

Separation of Artifacts from Spin–Torque Ferromagnetic Resonance Measurements of Spin–Orbit Torque for the Low–Symmetry Van der Waals Semi–Metal ZrTe 3

Spin-orbit torques generated by exfoliated layers of the low-symmetry semi-metal ZrTe 3 are measured using the spin-torque ferromagnetic resonance (ST-FMR) technique. When the ZrTe 3 has a thickness greater than about 10 nm, artifacts due to spin pumping and/or resonant heating can cause the standard ST-FMR analysis to overestimate the true magnitude of the torque efficiency by as much as a factor of 30, and to indicate incorrectly that the spin-orbit torque depends strongly on the ZrTe 3 layer thickness. Artifact-free measurements can still be achieved over a substantial thickness range by the method developed recently to detect ST-FMR signals in the Hall geometry as well as the longitudinal geometry. ZrTe 3 /Permalloy samples generate a conventional in-plane anti-damping spin torque efficiency ξ$^{FL}_{∥}$ = 0.014 ± 0.004, and an unconventional in-plane field-like torque efficiency |ξ$^{FL}_{∥}$| = 0.003 ± 0.001. As a result, the out-of-plane anti-damping torque is negligible. It is suggested that artifacts similarly interfere with the standard ST-FMR analysis for other van der Waals samples thicker than about 10 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

Endovascular Treatment of Active Splenic Bleeding After Colonoscopy: A Systematic Review of the Literature

Purpose: Colonoscopy is reported to be a safe procedure that is routinely performed for the diagnosis and treatment of colorectal diseases. Splenic rupture is considered to be a rare complication with high mortality and morbidity that requires immediate diagnosis and management. Nonoperative management (NOM), surgical treatment (ST), and, more recently, proximal splenic artery embolization (PSAE) have been proposed as treatment options. The goal of this study was to assess whether PSAE is safe even in high-grade ruptures. Methods: We report two rare cases of post colonoscopy splenic rupture. A systematic review of the literature from 2002 to 2010 (first reported case of PSAE) was performed and the three types of treatment compared. Results: All patients reviewed (77 of 77) presented with intraperitoneal hemorrhage due to isolated splenic trauma. Splenic rupture was high-grade in most patients when grading was possible. Six of 77 patients (7.8 %) were treated with PSAE, including the 2 cases reported herein. Fifty-seven patients (74 %) underwent ST. NOM was attempted first in 25 patients with a high failure rate (11 of 25 [44 %]) and requiring a salvage procedure, such as PSAE or ST. Previous surgery (31 of 59 patients), adhesions (10 of 13), diagnostic colonoscopies (49 of 71), previous biopsies or polypectomies (31 of 57) and female sex (56 of 77) were identified as risk factors. In contrast, splenomegaly (0 of 77 patients), medications that increase the risk of bleeding (13 of 30) and difficult colonoscopies (16 of 51) were not identified as risk factors. PSAE was safe and effective even in elderly patients with comorbidities and those taking medications that increase the risk of bleeding, and the length of the hospital stay was similar to that after ST. Conclusion: We propose a treatment algorithm based on clinical and radiological criteria. Because of the high failure rate after NOM, PSAE should be the treatment of choice to manage grade I through IV splenic ruptures after colonoscopy in hemodynamically stabilized patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2016

Numerical simulations of depressurization-induced gas production from gas hydrates using 3-D heterogeneous models of L-Pad, Prudhoe Bay Unit, North Slope Alaska

Gas production potential is estimated using a three-dimensional reservoir model based on gas hydrate deposits located in the Prudhoe Bay region of the Alaska's North Slope. The model incorporates two hydrate-bearing sand units using detailed reservoir geological and structural information obtained from past and recent drilling programs. Geostatistical porosity models, conditioned to log data from 78 wells drilled in the vicinity of the Prudhoe Bay “L-Pad,” were developed, providing 3D heterogeneity in porosity, porosity-dependent hydrate saturation, and intrinsic permeability. The simulations utilize both vertical and inclined wellbores to induce depressurization of the reservoir at a constant bottom-hole pressure. The results show the superior performance of the inclined well design. Average gas production rates during the first five years were ~6.0 × 10 4 ST m 3 /day (~2.1 MMSCF/day) and ~2.7 × 10 4 ST m 3 /day (~1.0 MMSCF/day) for incline and vertical wells, respectively. After 30 years 5.3 × 10 8 - 5.7 × 10 8 ST m 3 (18.6–20.2 BSCF) and 6.2 × 10 8 - 6.4 × 10 8 ST m 3 (22.0–22.7 BSCF) gas were produced using the vertical and inclined well configurations, respectively. The analysis reveals that 2D reservoir models with homogeneous representations for porosity and hydrate saturation significantly underestimate production potential. The heterogeneity implemented in this work provides complex porous network and preferential pathways for mobile phase flow to a producing well. Consequently, no secondary hydrate formation around a wellbore is predicted in contrast to models that utilize uniform porosity and hydrate saturation distributions.

03 NATURAL GAS↗

DOE OSTI2016

Influence of powder metallurgy route on precipitation processes in MgTbNd alloy

Solution treated MgTb3Nd2 alloy (nominal composition in wt.%) (ST) and the alloy prepared by hot extrusion of isostatically pressed powder (PM) were isochronally heat treated and studied by electrical resistivity and hardness measurements and by differential scanning calorimetry. Microstructure development was investigated in transmission electron microscopy. Successive precipitation of transient phases in the sequence β″ (D0{sub 19} plates) → β′(cbco) → β{sub 1} (Mg{sub 3}Gd type, fcc) → β (Mg{sub 5}Gd type, fcc) known from the ST alloy was identified also in the PM alloy. The early precipitation stage (D0{sub 19} clusters) revealed in the ST alloy as well as precipitation of equilibrium β{sub e} phase Mg{sub 41}(Tb,Nd){sub 5} manifest themselves only slightly in the PM alloy. Powder metallurgy route does not change the values of activation energies but shifts the temperature ranges of these processes. Vickers hardness of the as prepared state is higher in the PM alloy and is very resistant against the heat treatment up to 510 °C. Contrary to the ST alloy precipitation due to isochronal annealing does not lead to pronounced hardness changes in the PM alloy. - Highlights: • Powder metallurgy (PM) does not change precipitation sequence in MgTbNd alloy. • Temperature ranges of transient phase precipitations are shifted in PM alloy. • Hardness is resistant against isochronal heat treatment up to 510 °C in the PM alloy. • PM procedure does not change activation energies of precipitation.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Staphylococcal enterotoxin C2 mutant drives T lymphocyte activation through PI3K/mTOR and NF-ĸB signaling pathways

Staphylococcal enterotoxin C2 (SEC2), a superantigen, causes rapid clonal expansion of lymphocytes and secretion of T cell growth factors, leading to a severe inflammatory response within tissues. Although previous studies have shown that ST-4, a SEC2 mutant with enhanced recognition of Vβ regions of T-cell receptors (TCRVβ), can activate an increased number of T cells and produce more cytokines than SEC2. However, the signaling mechanisms of SEC2/ST-4-mediated immune activation have not been addressed. In this study, we showed that the phosphatidylinositide-3-kinase (PI-3K) inhibitor LY294002, mammalian target of rapamycin (mTOR) inhibitor rapamycin, and nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) inhibitor Bay11-7085 could suppress SEC2/ST-4-induced proliferation, CD69/CD25 expression, cell-cycle progression, and IL-2 production in BALB/c mouse splenocytes. In addition, we observed significantly upregulated expression of p70S6K, cyclin E, cyclin D3, and NF-ĸB/p65, but downregulated expression of p27kip during SEC2/ST-4-driven T cells activation. However, SEC2/ST-4-induced changes in cell cycle and PI3K/mTOR signaling were significantly relieved by either LY294002 or rapamycin, and the induction of NF-ĸB/p65 induced was significantly downregulated by Bay11-7085. Moreover, we found that IL-2 secretion was positively associated with p65 expression in a time- and dose-dependent manner. Taken together, our findings demonstrate the involvement of PI3K/mTOR and NF-κB signaling pathways in SEC2/ST-4-induced T cell activation. ST-4 intensifies PI3K/mTOR and NF-ĸB signaling transduction, ultimately leading to enhance T cell activation. These results provide a theoretical mechanism for future immunotherapy using ST-4. - Graphical abstract: SEC2/ST-4 drives T lymphocyte activation through PI3K/mTOR and NF-ĸB signaling pathways - Highlights: • SEC2/ST-4 induces lymphocyte proliferation, CD69, CD25 expression, IL-2 secretion. • SEC2/ST-4 upregulates S6K, cyclin E/D3, p65 expression at mRNA and protein levels. • SEC2/ST-4 downregulates p27kip expression at mRNA and protein levels. • PI3K/mTOR and NF-ĸB inhibitors reverse molecules expression induced by SEC2/ST-4. • ST-4 exhibits higher efficiency than SEC2 in PI3K/mTOR and NF-ĸB pathways.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

A Conjugated Oligoelectrolyte Exhibiting Room Temperature Spin-Correlated Radical Pair Character for Biological Sensing

We report a water-soluble conjugated oligoelectrolyte (COE) composed of carbazole-benzophenone, COE-CbzBP, that exhibits photogenerated spin-correlated radical pair (SCRP) behavior sensitive to static electric fields from DNA but not from lipid bilayers. The SCRP forms from a thermally activated, spin-polarized state enabled by partial π-conjugation disruption at the donor–acceptor (carbazole-benzophenone) nitrogen–carbon (N–C) junction, which facilitates a twisted intramolecular charge-transfer (TICT) geometry. This state minimizes the singlet–triplet energy gap (ΔE ST = 0.12 eV), radical–pair exchange coupling (J RP ∼ ΔE ST /2), and charge separation free energy (ΔG CS ) in both DNA (−0.19 eV) and lipid bilayers (−0.55 eV). Room-temperature continuous-wave electron paramagnetic resonance (CW-EPR) reveals a photogenerated spin-polarized singlet for COE-CbzBP that splits upon DNA association, consistent with modulation of J RP and hyperfine coupling (A x ), presumably via electric field-spin coupling. No spin-polarized signal was observed under dark, cryogenic conditions, or in liposomes, but was quenched by the spin trap 4-POBN. Transient absorption and spectroelectrochemistry confirmed magnetic-field sensitive long-lived excited-state absorption features attributed to charge-separated states 3 [Cbz •+ -BP •– ]*, which were lengthened by DNA, and quenched in lipid bilayers and 4-POBN. Quantum chemical simulations show that planar geometries (lipid-like) increase ΔE ST by 0.31 eV compared to TICT-optimized structures. This geometry-dependent modulation explains the absence of SCRP signatures in rigid environments, underscoring the importance of TICT states, minimized ΔE ST , and favorable ΔG CS for achieving room-temperature SCRP generation. These findings establish design principles for TICT-enabled molecules exhibiting qubit-like behavior that operate under ambient and biologically relevant conditions, with direct implications for quantum information science (QIS).

Aromatic compounds↗

DOE OSTI2024

Anomalous temperature dependence of elastic limit in metallic glasses

Abstract Understanding the atomistic mechanisms of inelastic deformation in metallic glasses (MGs) remains challenging due to their amorphous structure, where local carriers of plasticity cannot be easily defined. Using molecular dynamics (MD) simulations, we analyzed the onset of inelastic deformation in CuZr MGs, specifically the temperature dependence of the elastic limit, in terms of localized shear transformation (ST) events. We find that although the ST events initiate at lower strain with increasing temperature, the elastic limit increases with temperature in certain temperature ranges. We explain this anomalous behavior through the framework of an energy-strain landscape (ESL) constructed from high-throughput strain-dependent energy barrier calculations for the ST events identified in the MD simulations. The ESL reveals that the anomalous behavior is caused by the transition of ST events from irreversible to reversible with increasing temperature. An analytical formulation is developed to predict this transition and the temperature dependence of the elastic limit.

36 MATERIALS SCIENCE↗