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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Real-space observation of the dissociation of a transition metal complex and its concurrent energy redistribution

Mechanistic insights into photodissociation dynamics of transition metal carbonyls, like Fe(CO) 5 , are fundamental for understanding active catalytic intermediates. Although extensively studied, the structural dynamics of these systems remain elusive. Using ultrafast X-ray scattering, we uncover the photochemistry of Fe(CO) 5 in real space and time, observing synchronous oscillations in atomic pair distances, followed by a prompt rotating CO release preferentially in the axial direction. This behavior aligns with simulations, reflecting the interplay between the axial Fe-C distances’ potential energy landscape and non-adiabatic transitions between metal-to-ligand charge-transfer states. Additionally, we characterize a secondary delayed CO release associated with a reduction of Fe-C steady state distances and structural dynamics of the formed Fe(CO) 4 . Our results quantify energy redistribution across vibration, rotation, and translation degrees of freedom, offering a microscopic view of complex structural dynamics, enhancing our grasp on Fe(CO) 5 photodissociation, and advancing our understanding of transition metal catalytic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Concurrent multi-peak Bragg coherent x-ray diffraction imaging of 3D nanocrystal lattice displacement via global optimization

Abstract In this paper we demonstrated a method to reconstruct vector-valued lattice distortion fields within nanoscale crystals by optimization of a forward model of multi-reflection Bragg coherent diffraction imaging (MR-BCDI) data. The method flexibly accounts for geometric factors that arise when making BCDI measurements, is amenable to efficient inversion with modern optimization toolkits, and allows for globally constraining a single image reconstruction to multiple Bragg peak measurements. This is enabled by a forward model that emulates the multiple Bragg peaks of a MR-BCDI experiment from a single estimate of the 3D crystal sample. We present this forward model, we implement it within the stochastic gradient descent optimization framework, and we demonstrate it with simulated and experimental data of nanocrystals with inhomogeneous internal lattice displacement. We find that utilizing a global optimization approach to MR-BCDI affords a reliable path to convergence of data which is otherwise challenging to reconstruct.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhanced risk of concurrent regional droughts with increased ENSO variability and warming

Spatially compounding extremes pose substantial threats to globally interconnected socio-economic systems. In this study we use multiple large ensemble simulations of the high-emissions scenario to show increased risk of compound droughts during the boreal summer over ten global regions. Relative to the late twentieth century, the probability of compound droughts increases by ~40% and ~60% by the middle and late twenty-first century, respectively, with a disproportionate increase in risk across North America and the Amazon. These changes contribute to an approximately ninefold increase in agricultural area and population exposure to severe compound droughts with continued fossil-fuel dependence. ENSO is the predominant large-scale driver of compound droughts with 68% of historical events occurring during El Niño or La Niña conditions. With ENSO teleconnections remaining largely stationary in the future, a ~22% increase in frequency of ENSO events combined with projected warming drives the elevated risk of compound droughts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

MiniDAQ-3: Providing concurrent independent subdetector data-taking on CMS production DAQ resources

The data acquisition (DAQ) of the Compact Muon Solenoid (CMS) experiment at CERN, collects data for events accepted by the Level-1 Trigger from the different detector systems and assembles them in an event builder prior to making them available for further selection in the High Level Trigger, and finally storing the selected events for offline analysis. In addition to the central DAQ providing global acquisition functionality, several separate, so-called “MiniDAQ” setups allow operating independent data acquisition runs using an arbitrary subset of the CMS subdetectors. During Run 2 of the LHC, MiniDAQ setups were running their event builder and High Level Trigger applications on dedicated resources, separate from those used for the central DAQ. This cleanly separated MiniDAQ setups from the central DAQ system, but also meant limited throughput and a fixed number of possible MiniDAQ setups. In Run 3, MiniDAQ-3 setups share production resources with the new central DAQ system, allowing each setup to operate at the maximum Level-1 rate thanks to the reuse of the resources and network bandwidth. Configuration management tools had to be significantly extended to support the synchronization of the DAQ configurations needed for the various setups. We report on the new configuration management features and on the first year of operational experience with the new MiniDAQ-3 system.

Amoiridis, Vassileios↗
DOE OSTI2015

A concurrent multiscale micromorphic molecular dynamics

In this work, we have derived a multiscale micromorphic molecular dynamics (MMMD) from first principle to extend the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and continuum scale. The multiscale micromorphic molecular dynamics is a con-current three-scale dynamics that couples a fine scale molecular dynamics, a mesoscale micromorphic dynamics, and a macroscale nonlocal particle dynamics together. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics is the homogeneous and equilibrium case of the proposed multiscale micromorphic molecular dynamics. In specific, we have shown that the Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from first principle, and its general inhomogeneous case, i.e., the three scale con-current multiscale micromorphic molecular dynamics can take into account of macroscale continuum mechanics boundary condition without the limitation of atomistic boundary condition or periodic boundary conditions. The discovered multiscale scale structure and the corresponding multiscale dynamics reveal a seamless transition from atomistic scale to continuum scale and the intrinsic coupling mechanism among them based on first principle formulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Concurrent thermochemoradiotherapy for brain high-grade glioma

Despite the achievements in the current strategies for treatment, the prognosis in malignant glioma patients remains unsatisfactory. Hyperthermia is currently considered to be the most effective and universal modifier of radiotherapy and chemotherapy. Preliminary treatment outcomes for 28 patients with newly diagnosed (23) and recurrent (5) high-grade gliomas were presented. All the patients received multimodality treatment including surgery, thermoche-moradiotherapy followed by 4 cycles of adjuvant chemotherapy. All the patients endured thermochemoradiotherapy well. A complication, limited skin burn (II stage), was diagnosed in two cases and treated conservatively without treatment interruption. A month after thermochemoradiotherapy the results were as follows: complete regression was achieved in 4 cases, partial regression in 4 cases, stable disease in 14 cases and disease progression in 6 cases (one of them is pseudo-progression). After completing the adjuvant chemotherapy 2 more patients demonstrated complete response and 1 patient had disease progression. Introduction of local hyperthermia in multimodal therapy of malignant glioma does not impair the combined modality treatment tolerability of patients with malignant gliomas. A small number of studied patients and short follow-up time do not allow making reliable conclusions about the impact of local hyperthermia on the treatment outcomes; however, there is a tendency towards the increase in disease-free survival in the patients with newly diagnosed malignant gliomas.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

CONCURRENT SUPERMASSIVE BLACK HOLE AND GALAXY GROWTH: LINKING ENVIRONMENT AND NUCLEAR ACTIVITY IN z = 2.23 H{alpha} EMITTERS

We present results from a Almost-Equal-To 100 ks Chandra observation of the 2QZ Cluster 1004+00 structure at z = 2.23 (hereafter 2QZ Clus). 2QZ Clus was originally identified as an overdensity of four optically-selected QSOs at z = 2.23 within a 15 Multiplication-Sign 15 arcmin{sup 2} region. Narrow-band imaging in the near-IR (within the K band) revealed that the structure contains an additional overdensity of 22 z = 2.23 H{alpha}-emitting galaxies (HAEs), resulting in 23 unique z = 2.23 HAEs/QSOs (22 within the Chandra field of view). Our Chandra observations reveal that three HAEs in addition to the four QSOs harbor powerfully accreting supermassive black holes (SMBHs), with 2-10 keV luminosities of Almost-Equal-To (8-60) Multiplication-Sign 10{sup 43} erg s{sup -1} and X-ray spectral slopes consistent with unobscured active galactic nucleus (AGN). Using a large comparison sample of 210 z = 2.23 HAEs in the Chandra-COSMOS field (C-COSMOS), we find suggestive evidence that the AGN fraction increases with local HAE galaxy density. The 2QZ Clus HAEs reside in a moderately overdense environment (a factor of Almost-Equal-To 2 times over the field), and after excluding optically-selected QSOs, we find that the AGN fraction is a factor of Almost-Equal-To 3.5{sup +3.8}{sub -2.2} times higher than C-COSMOS HAEs in similar environments. Using stacking analyses of the Chandra data and Herschel SPIRE observations at 250 {mu}m, we respectively estimate mean SMBH accretion rates ( M-dot{sub BH}) and star formation rates (SFRs) for the 2QZ Clus and C-COSMOS samples. We find that the mean 2QZ Clus HAE stacked X-ray luminosity is QSO-like (L{sub 2-10{sub keV}} Almost-Equal-To [6-10] Multiplication-Sign 10{sup 43} erg s{sup -1}), and the implied M-dot{sub BH}/SFR Almost-Equal-To (1.6-3.2) Multiplication-Sign 10{sup -3} is broadly consistent with the local M{sub BH}/M{sub *} relation and z Almost-Equal-To 2 X-ray selected AGN. In contrast, the C-COSMOS HAEs are on average an order of magnitude less X-ray luminous and have M-dot{sub BH}/SFR Almost-Equal-To (0.2-0.4) Multiplication-Sign 10{sup -3}, somewhat lower than the local M{sub BH}/M{sub *} relation, but comparable to that found for z Almost-Equal-To 1-2 star-forming galaxies with similar mean X-ray luminosities. We estimate that a periodic QSO phase with duty cycle Almost-Equal-To 2%-8% would be sufficient to bring star-forming galaxies onto the local M{sub BH}/M{sub *} relation. This duty cycle is broadly consistent with the observed C-COSMOS HAE AGN fraction ( Almost-Equal-To 0.4%-2.3%) for powerful AGN with L{sub X} {approx}> 10{sup 44} erg s{sup -1}. Future observations of 2QZ Clus will be needed to identify key factors responsible for driving the mutual growth of the SMBHs and galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

PROBING THE ROTATION OF CORE-COLLAPSE SUPERNOVA WITH A CONCURRENT ANALYSIS OF GRAVITATIONAL WAVES AND NEUTRINOS

The next time a core-collapse supernova (SN) explodes in our galaxy, various detectors will be ready and waiting to detect its emissions of gravitational waves (GWs) and neutrinos. Current numerical simulations have successfully introduced multi-dimensional effects to produce exploding SN models, but thus far the explosion mechanism is not well understood. In this paper, we focus on an investigation of progenitor core rotation via comparison of the start time of GW emission and that of the neutronization burst. The GW and neutrino detectors are assumed to be, respectively, the KAGRA detector and a co-located gadolinium-loaded water Cherenkov detector, either EGADS or GADZOOKS!. Our detection simulation studies show that for a nearby SN (0.2 kpc) we can confirm the lack of core rotation close to 100% of the time, and the presence of core rotation about 90% of the time. Using this approach there is also the potential to confirm rotation for considerably more distant Milky Way SN explosions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Irradiation damage concurrent challenges with RAFM and ODS steels for fusion reactor first-wall/blanket: a review

Reduced activation ferritic martensitic (RAFM) and oxide dispersion strengthened (ODS) steels are the most promising candidates for fusion first-wall/blanket (FW/B) structures. The performance of these steels will deteriorate during service due to neutron damage and transmutation-induced gases, such as helium/hydrogen, at elevated operating temperatures. Here, after highlighting the operating conditions of fusion reactor concepts and a brief overview, the main irradiation-induced degradation challenges associated with RAFM/ODS steels are discussed. Their long-term degradation scenarios such as (a) low-temperature hardening embrittlement (LTHE)—including dose-temperature dependent yield stress, tensile elongations, necking ductility, test temperature effect on hardening, Charpy impact ductile-to-brittle transition temperature and fracture toughness, (b) intermediate temperature cavity swelling, (c) the effect of helium on LTHE and cavity swelling, (d) irradiation creep and (e) tritium management issues are reviewed. The potential causes of LTHE are discussed, which highlights the need for advanced characterisation techniques. The mechanical properties, including the tensile/Charpy impact of RAFM and ODS steels, are compared to show that the current generation of ODS steels also suffers from LTHE, and shows irradiation hardening up to high temperatures of ~400 °C–500 °C. To minimise this, future ODS steel development for FW/B-specific application should target materials with a lower Cr concentration (to minimise α'), and minimise other elements that could form embrittling phases under irradiation. RAFM steel-designing activities targeting improvements in creep and LTHE are reviewed. The need to better understand the synergistic effects of helium on the thermo-mechanical properties in the entire temperature range of FW/B is highlighted. Because fusion operating conditions will be complex, including stresses due to the magnetic field, primary loads like coolant pressure, secondary loads from thermal gradients, and due to spatial variation in damage levels and gas production rates, an experimentally validated multiscale modelling approach is suggested as a pathway to future reactor component designing such as for the fusion neutron science facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Coulomb-explosion imaging of concurrent CH 2 BrI photodissociation dynamics

The dynamics following laser-induced molecular photodissociation of gas-phase CH 2 BrI at 271.6 nm were investigated by time-resolved Coulomb-explosion imaging using intense near-IR femtosecond laser pulses. Furthermore, the observed delay-dependent photofragment momenta reveal that CH 2 BrI undergoes C-I cleavage, depositing 65.6% of the available energy into internal product states, and that absorption of a second UV photon breaks the C-Br bond of CH 2 Br. Simulations confirm that this mechanism is consistent with previous data recorded at 248 nm, demonstrating the sensitivity of Coulomb-explosion imaging as a real-time probe of chemical dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Slowing of magnetic reconnection concurrent with weakening plasma inflows and increasing collisionality in strongly-driven laser-plasma experiments

An evolution of magnetic reconnection behavior, from fast jets to the slowing of reconnection and the establishment of a stable current sheet, has been observed in strongly-driven, β ≲ 20 laser-produced plasma experiments. This process has been inferred to occur alongside a slowing of plasma inflows carrying the oppositely-directed magnetic fields as well as the evolution of plasma conditions from collisionless to collisional. High-resolution proton radiography has revealed unprecedented detail of the forced interaction of magnetic fields and super-Alfvénic electron jets (V jet ~ 20V A ) ejected from the reconnection region, indicating that two-fluid or collisionless magnetic reconnection occurs early in time. The absence of jets and the persistence of strong, stable magnetic fields at late times indicates that the reconnection process slows down, while plasma flows stagnate and plasma conditions evolve to a cooler, denser, more collisional state. These results demonstrate that powerful initial plasma flows are not sufficient to force a complete reconnection of magnetic fields, even in the strongly-driven regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Favorable Concurrence of Static and Dynamic Phenomena at the Morphotropic Phase Boundary of x BiNi 0.5 Zr 0.5 O 3 - ( 1 - x ) PbTiO 3

We demonstrate that the morphotropic phase boundary of the lead-free ferroelectric system x BiNi 0.5 Zr 0.5 O 3 - ( 1 - x ) PbTiO 3 (NBT-xBT) can be uniquely distinguished by a reduced polarizationstate along with a non-uniform attening of the local potential function of A- and B-site cationsof the perovskite-type structure. This establishes a robust structure-property connections based onthe atomic-level structural correlations which elucidates the long-standing question: why the MPBof NBT-xBT does not excel as much as Pb-based materials do; and further help to develop strategyin designing ecient lead-free ferroelectric systems.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Concurrent determination of nanocrystal shape and amorphous phases in complex materials by diffraction scattering computed tomography

Advanced functional materials often contain multiple phases which are (nano)crystalline and/or amorphous. The spatial distribution of these phases and their properties, including nanocrystallite size and shape, often drives material function yet is difficult to obtain with current experimental techniques. This article describes the use of diffraction scattering computed tomography, which maps wide-angle scattering information onto sample space, to address this challenge. The wide-angle scattering signal contains information on both (nano)crystalline and amorphous phases. Rietveld refinement of reconstructed diffraction patterns is employed to determine anisotropic nanocrystal shapes. The background signal from refinements is used to identify contributing amorphous phases through multivariate curve resolution. Thus it is demonstrated that reciprocal space analysis in combination with diffraction scattering computed tomography is a very powerful tool for the complete analysis of complex multiphase materials such as energy devices.

Birkbak, Mie Elholm↗
DOE OSTI2025

Fair Concurrent Training of Multiple Models in Federated Learning

Federated learning (FL) enables collaborative learning across multiple clients. In most FL work, all clients train a single learning task. However, the recent proliferation of FL applications may increasingly require multiple FL tasks to be trained simultaneously, sharing clients’ computing resources, which we call Multiple-Model Federated Learning (MMFL). Current MMFL algorithms use naïve average-based client-task allocation schemes that often lead to unfair performance when FL tasks have heterogeneous difficulty levels, as the more difficult tasks may need more client participation to train effectively. Furthermore, in the MMFL setting, we face a further challenge that some clients may prefer training specific tasks to others, and may not even be willing to train other tasks, e.g., due to high computational costs, which may exacerbate unfairness in training outcomes across tasks. We address both challenges by firstly designing FedFairMMFL, a difficulty-aware algorithm that dynamically allocates clients to tasks in each training round, based on the tasks’ current performance levels. We provide guarantees on the resulting task fairness and FedFairMMFL’s convergence rate. We then propose novel auction designs that incentivizes clients to train multiple tasks, so as to fairly distribute clients’ training efforts across the tasks, and extend our convergence guarantees to this setting. Here, we finally evaluate our algorithm with multiple sets of learning tasks on real world datasets, showing that our algorithm improves fairness by improving the final model accuracy and convergence speed of the worst performing tasks, while maintaining the average accuracy across tasks.

Federated learning↗