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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ionization detail parameters and cluster dose: a mathematical model for selection of nanodosimetric quantities for use in treatment planning in charged particle radiotherapy

Abstract Objective . To propose a mathematical model for applying ionization detail (ID), the detailed spatial distribution of ionization along a particle track, to proton and ion beam radiotherapy treatment planning (RTP). Approach . Our model provides for selection of preferred ID parameters ( I p ) for RTP, that associate closest to biological effects. Cluster dose is proposed to bridge the large gap between nanoscopic I p and macroscopic RTP. Selection of I p is demonstrated using published cell survival measurements for protons through argon, comparing results for nineteen I p : N k , k = 2, 3, …, 10, the number of ionizations in clusters of k or more per particle, and F k , k = 1, 2, …, 10, the number of clusters of k or more per particle. We then describe application of the model to ID-based RTP and propose a path to clinical translation. Main results . The preferred I p were N 4 and F 5 for aerobic cells, N 5 and F 7 for hypoxic cells. Significant differences were found in cell survival for beams having the same LET or the preferred N k . Conversely, there was no significant difference for F 5 for aerobic cells and F 7 for hypoxic cells, regardless of ion beam atomic number or energy. Further, cells irradiated with the same cluster dose for these I p had the same cell survival. Based on these preliminary results and other compelling results in nanodosimetry, it is reasonable to assert that I p exist that are more closely associated with biological effects than current LET-based approaches and microdosimetric RBE-based models used in particle RTP. However, more biological variables such as cell line and cycle phase, as well as ion beam pulse structure and rate still need investigation. Significance . Our model provides a practical means to select preferred I p from radiobiological data, and to convert I p to the macroscopic cluster dose for particle RTP.

Engineering↗
DOE OSTI2023

Structural Characteristics and Phase Evolution of Calcium-Reduced (Sm,Zr)(Fe,Co,Ti) 12 Particles

Magnetic materials are essential for applications in electronics, energy conversion and many other industrial and technological sectors. Among the permanent magnets, rare-earth magnets exhibit the strongest properties and dominate the market shares in related applications. However, due to the increasing cost and unstable supply, the research on reducing the rare-earth elements in magnets attracts significant increasing interest. Rare-earth-lean samarium transition metal (TM) compounds (SmTM 12 or 1:12 for short) have made breakthroughs in 2020 and the (Sm,Zr)(Fe,Co,Ti) 12 monocrystalline particles synthesized by a Ca reduction of elemental oxides at high temperature demonstrated an order of magnitude improvement in coercivity at room temperature. In this study, we made structural analysis of (Sm,Zr)(Fe,Co,Ti) 12 particles to elucidate the impact of synthesis conditions, microstructure and phase transformation on the evolution of magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of the significance of excited species in wave-heated dense non-ideal microplasmas using particle-in-cell Monte Carlo-collision modeling

A computational model for the interaction of a high-pressure microplasma with an electromagnetic wave is presented. A one-dimensional particle-in-cell Monte Carlo collision model is used to investigate the plasma non-ideality effects in a second-stage laser-heated xenon plasma with a comprehensive chemistry mechanism, including excited species. A xenon microplasma at a temperature of 300 K and pressure of 10 bar becomes non-ideal after the laser heating stage with lower ionization and electronic excitation barriers, which makes the presence of excited species important to the plasma generation process. For these conditions, two-step ionization via excited species becomes a major contributor to plasma ionization. We find that full ionization of the plasma is obtained in ~2 ps when excited species are included in the chemistry model, as opposed to ~2.5 ps for a chemistry mechanism that does not consider their effect. With excited species, the ionization mode transitions from direct ionization via electron-neutral collisions to direct and stepwise ionization as the plasma generation progresses.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evaluation of Candidate Theranostics for 227 Th/ 89 Zr Paired Radioimmunotherapy of Lymphoma

227 Th is a promising radioisotope for targeted α-particle therapy. It produces 5 α-particles through its decay, with the clinically approved 223 Ra as its first daughter. There is an ample supply of 227 Th, allowing for clinical use; however, the chemical challenges of chelating this large tetravalent f-block cation are considerable. Using the CD20-targeting antibody ofatumumab, we evaluated chelation of 227 Th 4+ for α-particle–emitting and radiotheranostic applications. Methods: We compared 4 bifunctional chelators for thorium radiopharmaceutical preparation: S-2-(4-Isothiocyanatobenzyl)-1,4,7,10-tetraazacyclododecane tetraacetic acid (p-SCN-Bn-DOTA), 2-(4-isothicyanatobenzyl)-1,2,7,10,13-hexaazacyclooctadecane-1,4,7,10,13,16-hexaacetic acid (p-SCN-Bn-HEHA), p-isothiacyanatophenyl-1-hydroxy-2-oxopiperidine-desferrioxamine (DFOcyclo*-p-Phe-NCS), and macrocyclic 1,2-HOPO N-hydroxysuccinimide (L804-NHS). Immunoconstructs were evaluated for yield, purity, and stability in vitro and in vivo. Tumor targeting of the lead 227 Th-labeled compound in vivo was performed in CD20-expressing models and compared with a companion 89 Zr-labeled PET agent. Results: 227 Th-labeled ofatumumab-chelator constructs were synthesized to a radiochemical purity of more than 95%, excepting HEHA. 227 Th-HEHA-ofatumumab showed moderate in vitro stability. 227 Th-DFOcyclo*-ofatumumab presented excellent 227 Th labeling efficiency; however, high liver and spleen uptake was revealed in vivo, indicative of aggregation. 227 Th-DOTA-ofatumumab labeled poorly, yielding no more than 5%, with low specific activity (0.08 GBq/g) and modest long-term in vitro stability (<80%). 227 Th-L804-ofatumumab coordinated 227 Th rapidly and efficiently at high yields, purity, and specific activity (8 GBq/g) and demonstrated extended stability. In vivo tumor targeting confirmed the utility of this chelator, and the diagnostic analog, 89 Zr-L804-ofatumumab, showed organ distribution matching that of 227 Th to delineate SU-DHL-6 tumors. Conclusion: Commercially available and novel chelators for 227 Th showed a range of performances. The L804 chelator can be used with potent radiotheranostic capabilities for 89 Zr/ 227 Th quantitative imaging and α-particle therapy.

227Th↗
DOE OSTI2022

Applications of reduced-basis methods to the nuclear single-particle spectrum

Reduced-basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced-basis methods have only been recently introduced into nuclear physics. In this Letter we build an emulator to study the single-particle structure of atomic nuclei. By scaling a suitable mean-field Hamiltonian, a “universal” reduced basis is constructed capable of accurately and efficiently reproduce the entire single-particle spectrum of a variety of nuclei. Indeed, the reduced-basis model reproduces both ground- and excited-state energies as well as the associated wave functions with remarkable accuracy. Here our results bode well for more demanding applications that use Bayesian optimization to calibrate nuclear energy density functionals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

A practical way to regularize unfolding of sharply varying spectra with low data statistics

Unfolding is a well-established tool in particle physics. However, a naive application of the standard regularization techniques to unfold the momentum spectrum of protons ejected in the process of negative muon nuclear capture led to a result exhibiting unphysical artifacts. A finite data sample limited the range in which unfolding can be performed, thus introducing a cutoff. A sharply falling “true” distribution led to low data statistics near the cutoff, which exacerbated the regularization bias and produced an unphysical spike in the resulting spectrum. An improved approach has been developed to address these issues and is illustrated using a toy model. The approach uses full Poisson likelihood of data, and produces a continuous, physically plausible, unfolded distribution. Here, the new technique has a broad applicability since sharply falling spectra are common.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Bridging nuclear physics across energy scales: from neutrinoless double-beta decay to high-energy heavy-ion collisions

This paper exemplifies how connecting methods at disparate energy scales can illuminate fundamental questions. By demonstrating that nuclear wave function properties governing rare decay processes also influence collective behavior at extreme temperatures and densities, the authors have opened a new pathway for constraining physics beyond the Standard Model. With multiple ton-scale 0νββ experiments under construction, any method reducing NME uncertainties will directly impact our ability to interpret discoveries or constrain neutrino properties. The general principle—that collective phenomena in high-energy collisions can illuminate subtle features of many-body correlations in the colliding nuclei—may find applications across nuclear and particle physics. Furthermore, this intersection of nuclear structure theory, heavy-ion physics, and fundamental symmetry tests represents fertile ground for future discoveries in modern physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Strengthening model development and effects of low diffusing solutes to coarsening resistance in aluminum alloys

A modified Orowan strengthening model is proposed to account for finite rod-shaped precipitates with hemispherical caps in aluminum alloy systems. A combined computational and experimental approach is used to study the influences of anisotropic Orowan looping and solute-dislocation interaction on temperature-dependent yield strength. Here, the strengthening model is validated with a dataset containing 297 experimental precipitate geometries, chemistries, temperatures, and strength measurements, and achieves a strong predictive correlation of 0.8713 with experimentally measured yield strengths. Under conditions that are applicable to coarsening, constant particle volume fraction and aspect ratio, the model predicts that short rod precipitates provide far superior strengthening effects compared to plate precipitates. A cast Al-Si-Mg-Cu alloy with rod-shaped Q-phase (Al 3 Cu 2 Mg 9 Si 7 ) precipitates was developed with a novel chemistry exploring the use of low-diffusivity elements (Mn, Ni, V, Zr) to limit precipitate coarsening. The thermodynamic behavior of Mn, Ni, V, and Zr across the Q-phase interface is examined using transmission electron microscopy (TEM), first-principles density-functional theory (DFT) calculations. and atom-probe tomography (APT). DFT calculations utilizing TEM identified Q-phase/Al-matrix interfaces show that Mn, Ni, V, and Zr preferentially segregate to the Q-phase precipitate boundaries which suggests inhibition of precipitate coarsening and higher strengths after temperature exposure. Atom-probe tomography confirms solute atom partitioning/segregation at the Q-phase/Al-matrix interface, found in the modified commercial AS7GU alloy (A356 +0.5%Cu), which supports these observations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ten years of spasers and plasmonic nanolasers

Ten years ago, three teams experimentally demonstrated the first spasers, or plasmonic nanolasers, after the spaser concept was first proposed theoretically in 2003. An overview of the significant progress achieved over the last 10 years is presented here, together with the original context of and motivations for this research. After a general introduction, we first summarize the fundamental properties of spasers and discuss the major motivations that led to the first demonstrations of spasers and nanolasers. This is followed by an overview of crucial technological progress, including lasing threshold reduction, dynamic modulation, room-temperature operation, electrical injection, the control and improvement of spasers, the array operation of spasers, and selected applications of single-particle spasers. Research prospects are presented in relation to several directions of development, including further miniaturization, the relationship with Bose–Einstein condensation, novel spaser-based interconnects, and other features of spasers and plasmonic lasers that have yet to be realized or challenges that are still to be overcome.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Mechanochemically responsive polymer enables shockwave visualization

Abstract Understanding the physical and chemical response of materials to impulsive deformation is crucial for applications ranging from soft robotic locomotion to space exploration to seismology. However, investigating material properties at extreme strain rates remains challenging due to temporal and spatial resolution limitations. Combining high-strain-rate testing with mechanochemistry encodes the molecular-level deformation within the material itself, thus enabling the direct quantification of the material response. Here, we demonstrate a mechanophore-functionalized block copolymer that self-reports energy dissipation mechanisms, such as bond rupture and acoustic wave dissipation, in response to high-strain-rate impacts. A microprojectile accelerated towards the polymer permanently deforms the material at a shallow depth. At intersonic velocities, the polymer reports significant subsurface energy absorption due to shockwave attenuation, a mechanism traditionally considered negligible compared to plasticity and not well explored in polymers. The acoustic wave velocity of the material is directly recovered from the mechanochemically-activated subsurface volume recorded in the material, which is validated by simulations, theory, and acoustic measurements. This integration of mechanochemistry with microballistic testing enables characterization of high-strain-rate mechanical properties and elucidates important insights applicable to nanomaterials, particle-reinforced composites, and biocompatible polymers.

Science & Technology - Other Topics↗
DOE OSTI2022

Neuromorphic scaling advantages for energy-efficient random walk computations

Neuromorphic computing, which aims to replicate the computational structure and architecture of the brain in synthetic hardware, has typically focused on artificial intelligence applications. What is less explored is whether such brain-inspired hardware can provide value beyond cognitive tasks. Here we show that the high degree of parallelism and configurability of spiking neuromorphic architectures makes them well suited to implement random walks via discrete-time Markov chains. Overall, these random walks are useful in Monte Carlo methods, which represent a fundamental computational tool for solving a wide range of numerical computing tasks. Using IBM’s TrueNorth and Intel’s Loihi neuromorphic computing platforms, we show that our neuromorphic computing algorithm for generating random walk approximations of diffusion offers advantages in energy-efficient computation compared with conventional approaches. We also show that our neuromorphic computing algorithm can be extended to more sophisticated jump-diffusion processes that are useful in a range of applications, including financial economics, particle physics and machine learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Tutorial: The equations of electron emission and their evaluation

Electron emission and transport through and over potential barriers is an essential process requiring modeling and simulation to meet the design needs and characterization of an exceedingly broad range of technologically important devices and processes. The simulation and description of thermal, field, and photoemission, and the related concerns of space–charge affected electron flow, often make use of specialized formulations developed in the early days of quantum mechanics. Advancements in the utilization of electron sources and particularly the simulation of devices and applications using advanced particle-in-cell and trajectory methods for beam optics codes create a strong need for a pedagogical account of the emission models to ensure correct numerical evaluation of their equations. This Tutorial starts from simple phenomenological accounts and progressively builds to comprehensive models emphasizing straightforward and often rapid calculation. It recommends formulations to supplant the canonical Richardson–Laue–Dushman (thermal), Fowler–Nordheim (field), Fowler–DuBridge (photo), and Baroody (secondary) equations and provides a useful formulation of space–charge affected flow commonly described by the Child–Langmuir relation that takes into account cathode dependence on surface field.

Physics↗
DOE OSTI2025

A tale of two polarization paradoxes: The diamagnetic polarization paradox

An accurate calculation of the total polarization charge density in a plasma is essential for a self-consistent determination of the electric field. Yet, the “diamagnetic polarization paradox” refers to the fact that there is a paradoxical factor of 1/2 difference between the pressure-driven “diamagnetic polarization” density calculated using real space drift theory vs action-angle space guiding center and gyrokinetic theory that has not been explained before. Here, we show that both results can be made consistent with one another. Half of the diamagnetic polarization is due to the transformation from the guiding center density to the real space density. The other half is due to the fact that, within the drift kinetic ordering assumptions, the guiding center density should be expressed as the gyroaverage of the density in the limit of vanishing Larmor radius. A comprehensive review of polarization is presented to complete the derivation, and then we derive results that are required for the polarization calculations to agree. Expressions for the diamagnetic polarization density are given that are accurate to first order in amplitude and all orders in gyroradius within the gyrokinetic theory for a constant magnetic field. Applications to Maxwell–Boltzmann particle distribution functions (PDFs), including anisotropic temperature, are presented. Local invariants, like total energy and toroidal momentum, do not generate net polarization effects; the electric and thermodynamic polarizations must precisely cancel. In contrast, anisotropic dependence on the magnetic moment generates a net polarization proportional to the temperature anisotropy. Finally, when sources are present, the equilibrium PDF is approximately the ratio of two orbit averages.

adiabatic theory↗
DOE OSTI2024

Theoretical investigation of decoherence channels in athermal phonon sensors

The creation and evolution of nonequilibrium phonons is central in applications ranging from cosmological particle searches to decoherence processes in qubits. However, the fundamental understanding of decoherence pathways for athermal phonon distributions in solid-state systems remains an open question. Using first-principles calculations, we investigate the primary decay channels of athermal phonons in two technologically relevant semiconductors—Si and GaAs. We quantify the contributions of anharmonic, isotopic, and interfacial scattering in these materials. From this, we construct a model to estimate the thermal power in a readout scheme as a function of time. We discuss the implication of our results on noise limitations in current phonon sensor designs and strategies for improving coherence in next-generation phonon sensors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Effect of magnetic field ripple on parallel electron transport during microwave plasma heating in the Proto-MPEX linear plasma device

The Prototype Material Plasma Exposure eXperiment (Proto-MPEX) is a linear plasma device located at Oak Ridge National Laboratory to develop the plasma source concept for the Materials Plasma Exposure eXperiment (MPEX). Recent experiments have demonstrated the heating of electrons in a high-density deuterium plasma (n e ~ 5 × 10 19 m -3 ) via electron Bernstein waves and source plasma production via helicon waves in this linear configuration. Moreover, experimental observations suggest that the magnetic ripple adversely affects the parallel transport of the heated electrons toward the target where material samples are to be exposed to the plasma. In order to understand the transport process during microwave application, a test-particle Monte-Carlo (MC) code has been developed that incorporates the effects of Coulomb collisions, magnetic mirror adiabatic trapping and electron cyclotron interaction via a quasilinear RF heating operator. MC calculations indicate that the absence of 2nd turning points along the trajectory of cyclotron heated electrons significantly reduces adiabatic trapping and maximizes power transport to the Target surface. Thermalization of cyclotron heating electrons is analyzed with the MC code and it is found that for conditions relevant to ProtoMPEX, a significant fraction of the absorbed heating power is coupled to the Target surface via ballistic fast electrons; however, under certain conditions, up to 60% of the absorbed RF power can be dissipated via thermalization of the fast electrons on the background plasma. Results are compared with experimental measurements. Finally, the implications of the results are discussed in the context of the upcoming MPEX device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Non-asymptotic analysis of ensemble Kalman updates: effective dimension and localization

Many modern algorithms for inverse problems and data assimilation rely on ensemble Kalman updates to blend prior predictions with observed data. Ensemble Kalman methods often perform well with a small ensemble size, which is essential in applications where generating each particle is costly. This paper develops a non-asymptotic analysis of ensemble Kalman updates, which rigorously explains why a small ensemble size suffices if the prior covariance has moderate effective dimension due to fast spectrum decay or approximate sparsity. Here, we present our theory in a unified framework, comparing everal implementations of ensemble Kalman updates that use perturbed observations, square root filtering and localization. As part of our analysis, we develop new dimension-free covariance estimation bounds for approximately sparse matrices that may be of independent interest.

Mathematics↗
DOE OSTI2022

Quantum simulation of nonequilibrium dynamics and thermalization in the Schwinger model

In this work, we present simulations of nonequilibrium dynamics of quantum field theories on digital quantum computers. As a representative example, we consider the Schwinger model, a (1+1)-dimensional U(1) gauge theory, coupled through a Yukawa-type interaction to a thermal environment described by a scalar field theory. We use the Hamiltonian formulation of the Schwinger model discretized on a spatial lattice. With the thermal scalar fields traced out, the Schwinger model can be treated as an open quantum system and its real-time dynamics are governed by a Lindblad equation in the Markovian limit. The interaction with the environment ultimately drives the system to thermal equilibrium. In the quantum Brownian motion limit, the Lindblad equation is related to a field theoretical Caldeira-Leggett equation. By using the Stinespring dilation theorem with ancillary qubits, we perform studies of both the nonequilibrium dynamics and the preparation of a thermal state in the Schwinger model using IBM's simulator and quantum devices. The real-time dynamics of field theories as open quantum systems and the thermal state preparation studied here are relevant for a variety of applications in nuclear and particle physics, quantum information and cosmology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗