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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Diagnostic, Prognostic, and Therapeutic Use of Radiopharmaceuticals in the Context of SARS-CoV-2

The coronavirus disease 2019 (COVID-19) outbreak has devastated the healthcare systems and economies of over 200 countries in just a few months. The etiological agent of COVID-19, SARS-CoV-2, is a highly contagious virus that can be transmitted by asymptomatic and symptomatic carriers alike. While in vitro testing techniques have allowed for population-wide screening, prognostic tools are required to assess the disease severity and therapeutic response, contributing to improve the patient clinical outcomes. Moreover, no specific antiviral against COVID-19 exists at the time of publication, severely limiting treatment against the infection. Hence, there is an urgent clinical need for innovative therapeutic strategies that may contribute to manage the COVID-19 outbreak and prevent future pandemics. In this work, we critically examine recent diagnostic, prognostic, and therapeutic advancements for COVID-19 in the field of radiopharmaceuticals. First, we summarize the gold standard techniques used to diagnose COVID-19, including in vitro assays and imaging techniques, and then discuss how radionuclide-based nuclear imaging provides complementary information for prognosis and treatment management of infected patients. Second, we introduce new emerging types of radiotherapies that employ radioimmunoconjugates, which have shown selective cytotoxic response in oncological studies, and critically analyze how these compounds could be used as therapeutic agents against SARS-CoV-2. Finally, this Perspective further discusses the emerging applications of radionuclides to study the behavior of pulmonary SARS-CoV-2 aerosol particles.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

Electric Field’s Dueling Effects through Dehydration and Ion Separation in Driving NaCl Nucleation at Charged Nanoconfined Interfaces

Investigating nucleation in charged nanoconfined environments under electric fields is crucial for many scientific and engineering applications. Here we study the nucleation of NaCl from aqueous solution near charged surfaces using machine-learning-augmented enhanced sampling molecular dynamics simulations. Our simulations successfully drive phase transitions between the liquid and solid phases of NaCl. The solid phase is stabilized under electric fields, particularly at an intermediate surface charge density. We examine which physical characteristics drive the nucleation of NaCl from aqueous solutions and find that the removal of solvent water from Cl– at the solid precursor surface plays a more critical role than the accumulation of ions. Our simulations reveal the competing effects of electric fields on nucleation processes: they facilitate the removal of water, promoting nucleation, but also promote the separation of ion pairs, thereby hindering nucleation. Here, this work provides a framework for studying nucleation processes in nanoconfined environments under electric fields and provides physical insights for the design of electrochemistry materials.

Electric fields↗
DOE OSTI2020

KENO-VI Primer: Performing Calculations using SCALE’s Criticality Safety Analysis Sequence (CSAS6) with Fulcrum

The SCALE code system developed at Oak Ridge National Laboratory is widely used and accepted around the world for criticality safety analysis. The well-known KENO-VI three-dimensional Monte Carlo criticality computer code is one of the primary criticality safety analysis tools in SCALE. The KENO-VI primer is designed to help a new user understand and use the SCALE/KENO-VI Monte Carlo code for nuclear criticality safety analysis. It assumes that the user has a college education in a technical field. There is no assumption of familiarity with Monte Carlo codes in general or with SCALE/KENO-VI in particular. The primer is designed to teach by example, with each example illustrating two or three features of SCALE/KENO-VI that are useful in criticality analysis. The primer is based on SCALE 6.2 and 6.3, which includes the Fulcrum graphical user interface. Each example uses Fulcrum to provide the framework for preparing input data and viewing output results. Starting with a Quickstart section, the primer gives an overview of the basic requirements for SCALE/KENO-VI input and allows the user to quickly run a simple criticality problem with SCALE/KENO-VI. Each following section begins with a list of basic objectives identifying the goal of the section and the individual SCALE/KENO-VI features covered in detail in the section’s sample problems. Upon completion of the primer, a new user should be comfortable using Fulcrum to set up criticality problems in SCALE/KENO-VI. The primer provides a starting point for the criticality safety analyst who uses SCALE/KENO-VI. Complete descriptions are provided in the SCALE/KENO-VI manual. Although the primer is self-contained, it is intended as a companion volume to the SCALE/KENO-VI training and documentation. The SCALE manual and training schedule are available at https://scale.ornl.gov. The primer provides specific examples of using SCALE/KENO-VI for criticality analysis; the SCALE/KENO-VI manual provides information on the use of SCALE/KENO-VI and all its modules. The primer also contains an appendix with sample input files. In addition, this primer, its errata, and sample inputs are also available at https://code.ornl.gov/scale/primers/kenovi/.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Controlled Nucleation and Stabilization of Ferroelectric Domain Wall Patterns in Epitaxial (110) Bismuth Ferrite Heterostructures

Ferroelectric domain walls, topological entities separating domains of uniform polarization, are promising candidates as active elements for nanoscale memories. In such applications, controlled nucleation and stabilization of domain walls are critical. In this work, using in situ transmission electron microscopy and phase-field simulations, a controlled nucleation of vertically oriented 109° domain walls in (110)-oriented BiFeO 3 (BFO) thin films is reported. In the switching experiment, reversed domains that are nucleated preferentially at the nanoscale edges of the “crest and sag” pattern-like electrode under external bias subsequently grow into a stable stripe configuration. In addition, when triangular pockets (with an in-plane polarization component) are present, these domain walls are pinned to form stable flux-closure domains. Phase field simulations show that i) field enhancement at the edges of the electrode causes site-specific domain nucleation, and ii) the local electrostatics at the domain walls drives the formation of flux closure domains, thus stabilizing the striped pattern, irrespective of the initial configuration. The results demonstrate how flux closure pinning can be exploited in conjunction with electrode patterning and substrate orientation to achieve a desired topological defect configuration. These insights constitute critical advancements in exploiting domain walls in next generation ferroelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Cycle equivalence classes, orthogonal Weingarten calculus, and the mean field theory of memristive systems

Abstract It has been recently noted that for a class of dynamical systems with explicit conservation laws represented via projector operators, the dynamics can be understood in terms of lower dimensional equations. This is the case, for instance, of memristive circuits. Memristive systems are important classes of devices with wide-ranging applications in electronic circuits, artificial neural networks, and memory storage. We show that such mean-field theories can emerge from averages over the group of orthogonal matrices, interpreted as cycle-preserving transformations applied to the projector operator describing Kirchhoff’s laws. Our results provide insights into the fundamental principles underlying the behavior of resistive and memristive circuits and highlight the importance of conservation laws for their mean-field theories. In addition, we argue that our results shed light on the nature of the critical avalanches observed in quasi-two-dimensional nanowires as boundary phenomena.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Superconducting diode effect in two-dimensional topological insulator edges and Josephson junctions

The superconducting diode effect—the dependence of critical current on its direction—can arise from the simultaneous breaking of inversion and time-reversal symmetry in a superconductor and has gained interest for its potential applications in superconducting electronics. In this Letter, we study the effect in a two-dimensional topological insulator (2D TI) in both a uniform geometry as well as in a long Josephson junction. We show that in the presence of Zeeman fields, a circulating edge current enables a large non-reciprocity of the critical current. We find a maximum diode efficiency of 1 for the uniform 2D TI and (2−1)2≈0.17 for the long Josephson junction.

Physics↗
DOE OSTI2020

Superuniversality from disorder at two-dimensional topological phase transitions

We investigate the effects of quenched randomness on topological quantum phase transitions in strongly interacting two-dimensional systems. We focus first on transitions driven by the condensation of a subset of fractionalized quasiparticles (“anyons”) identified with “electric charge” excitations of a phase with intrinsic topological order. All other anyons have nontrivial mutual statistics with the condensed subset and hence become confined at the anyon condensation transition. Furthermore, using a combination of microscopically exact duality transformations and asymptotically exact real-space renormalization group techniques applied to these two-dimensional disordered gauge theories, we argue that the resulting critical scaling behavior is “superuniversal” across a wide range of such condensation transitions and is controlled by the same infinite-randomness fixed point as that of the 2D random transverse-field Ising model. We validate this claim using large-scale quantum Monte Carlo simulations that allow us to extract zero-temperature critical exponents and correlation functions in (2+1)D disordered interacting systems. We discuss generalizations of these results to a large class of ground-state and excited-state topological transitions in systems with intrinsic topological order as well as those where topological order is either protected or enriched by global symmetries. When the underlying topological order and the symmetry group are Abelian, our results provide prototypes for topological phase transitions between distinct many-body localized phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Limiting current in a collisional crossed-field gap

Crossed-field devices are often used in pulsed power and high-power microwave applications. Previous studies derived closed-form solutions for the limiting current of a vacuum crossed-field system, corresponding to the maximum permissible current for laminar flow, below and above the Hull cutoff B H for magnetic insulation. We extend these studies by introducing collision frequency into the electron force law as a friction term to derive the limiting current in a collisional crossed-field gap. The resulting solution recovers the vacuum crossed-field case in the limit of no collisions and the collisional space-charge limited current with general initial velocity for magnetic field B → 0. In the limit of infinite collisions, we obtain a crossed-field equivalent to the Mott–Gurney law for the maximum current permissible in a collisional, nonmagnetic diode. When the collision frequency ν is less than the electron cyclotron frequency Ω, increasing initial velocity makes the critical current nonmonotonic with increasing ν with the critical current higher at B = B H for ν = Ω. As for a misaligned crossed-field gap where a component of the magnetic field was introduced parallel to the electric field across the gap, magnetic insulation is eliminated and the discontinuity at B = B H for limiting current observed in a vacuum crossed-field gap vanishes. As B → ∞, the limiting current approaches a constant that depends on the initial velocity and the collision frequency.

Breen, Lorin I.↗
DOE OSTI2023

Superconducting diode effect in quasi-one-dimensional systems

The recent observations of the superconducting diode effect pose the challenge to fully understand the necessary ingredients for nonreciprocal phenomena in superconductors. In this theoretical work, we focus on the nonreciprocity of the critical current in a quasi-one-dimensional superconductor. We define the critical current as the value of the supercurrent at which the quasiparticle excitation gap closes (depairing). Once the critical current is exceeded, the quasiparticles can exchange energy with the superconducting condensate, giving rise to dissipation. Our minimal model can be microscopically derived as a low-energy limit of a Rashba spin-orbit coupled superconductor in a Zeeman field. Within the proposed model, we explore the nature of the nonreciprocal effects of the critical current both analytically and numerically. Further, our results quantify how system parameters such as spin-orbit coupling and quantum confinement affect the strength of the superconducting diode effect. Our theory provides a complementary description to Ginzburg-Landau theories of the effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Evolution of the cyclotron mass with doping in La 2–x Sr x CuO 4

The recent observation of cyclotron resonance in optimally doped La 2–x Sr x CuO 4 using time-domain THz spectroscopy in high magnetic field has given new possibilities for the study of cuprate superconductors. One can measure the cyclotron mass in the more disordered cuprates possessing short scattering times, therefore expanding the study to materials and dopings in which quantum oscillations have not been observed. In this paper we present the measurement of the carrier mass of the hole-doped cuprate La 2–x Sr x CuO 4 across a range of dopings spanning from the slightly underdoped (p=0.13) to highly overdoped (p=0.26), near the termination of the superconducting dome. These results reveal a systematic increase of m c with doping, up to values greater than 13 times the bare electron mass. This is in contrast with the masses extracted from the heat capacity, which show a peak near the pseudogap critical point p* and/or Lifshitz transition. The cyclotron frequency is linear in field up to 31 T for all dopings, giving no evidence for field-induced Fermi surface reconstructions. The cyclotron mass is found to be positive for all dopings, but with a magnitude systematically below the heat-capacity mass for under and optimally doped samples, while exceeding it for overdoped samples. Among other aspects, these results are surprising as photoemission reveals a Lifshitz transition in the middle of our doping range and the sign of the cyclotron mass determined from a finite-frequency resonance is, in conventional theories, a topological quantity only sensitive to whether or not the Fermi surface is closed around holes or electrons. We see no sign of a divergence of the mass near p* nor near the Lifshitz transition, showing that any singularity, if it exists, is not strong enough to affect the cyclotron mass.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Bounding irrelevant operators in the 3d Gross-Neveu-Yukawa CFTs

We perform a numerical bootstrap study of scalar operators in the critical 3d Gross-Neveu-Yukawa models, a family of conformal field theories containing N Majorana fermions in the fundamental representation of an O(N) global symmetry. We compute rigorous bounds on the scaling dimensions of the next-to-lowest parity-even and parity-odd singlet scalars at N = 2, 4, and 8. All of these dimensions have lower bounds greater than 3, implying that there are only two relevant singlet scalars and placing constraints on the RG flow structure of these theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Discrete element modeling of granular hopper flow of irregular-shaped deformable particles

Many natural and engineered granular materials have relatively deformable particles. Besides particle size and shape, particle deformability is another salient factor that significantly impacts the material’s flow behavior. Here, in this work, the flow of irregular-shaped deformable particles in a wedge-shaped hopper is investigated using discrete element simulations. A bonded-sphere model is developed to simultaneously capture irregular particle shapes and particle-wise deformations (e.g., compression, deflection, and distortion). Quantitative analysis of the effects of irregular shapes and particle deformations shows that the increase in particle stiffness tends to increase initial packing porosity and decrease the flow rate in the hopper. Rigid particles tend to have clogging issues, whereas deformable particles have less chance to, indicating particle deformation reduces the critical bridging width in the hopper flow. Detailed analysis of stress fields is also conducted to provide insights into the mechanism of particle flow and clogging. Stresses and discharge rates calculated from numerical simulations are compared and show good agreement with Walker’s theory and the extended Beverloo formula. Simulations with various particle shape combinations are also performed and show that the initial packing porosity decreases with an increasing percentage of fibers while the discharge rate has a complex dependency on particle shapes.

09 BIOMASS FUELS↗
DOE OSTI2023

Dependence of predicted bulk properties of hexagonal hydroxyapatite on exchange-correlation functional

Hydroxyapatite (HA) is the main component of human bones and teeth. HA has also been widely applied in various technological fields due to its unique properties. Reliable computational simulations for this critical material often require input parameters obtained from the first-principles density functional theory (DFT) calculations with appropriate exchange–correlation functionals. Previous DFT calculations are insufficient to verify the reliabilities of various functionals, particularly as they fail to assess predictions for multiple properties of the material. In this paper, we first select 18 different functionals to calculate geometric, elastic, electronic, and thermodynamic properties of hexagonal HA bulk crystal. We find that the results from optB86b-vdW and optB88-vdW functionals with dispersion corrections have the overall best agreement with available experimental data. Then, we choose optB88-vdW functional, as well as PBE functional without dispersion corrections as a comparison, to perform extensive first-principles DFT phonon calculations under the quasiharmonic approximation. Various thermodynamic properties (including phonon contributions to internal energy, entropy, and Helmholtz free energy) and thermal parameters (including thermal expansions of volume, thermal expansion coefficients, heat capacities, isothermal bulk moduli, etc.) versus temperature are consequently obtained. By comparing these quantities, we report that the results from optB88-vdW functional have significantly better agreement with available experimental data than those from PBE functional although the latter has been widely used in previous DFT calculations for HA-based material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ku-band electron linac for battery-powered hand-portable 2-MeV X-ray generator

X-ray generators, producing radiation in MeV range, are a critical tool for radiography, non-destructive testing and security applications. Field operation of such source requires them to be hand-portable, autonomous and allow parameter adjustability. RF linear accelerators can serve as a flexible, reliable, and robust radiation generator alternative to dangerous radioisotopes and bulky betatrons that are currently used for field radiography if their size, weight, cost, and imaging performance are matched to these sources. Here, in this paper, we present the design and test results of a 2 MeV Ku-band electron linac for a hand-portable X-ray generator system for field radiography being developed by RadiaBeam. The dramatic scale of miniaturization and cost-reduction is achieved thanks to the implementation of innovative technologies such as air-cooled Ku-band air-traffic control magnetrons, a split accelerating structure fabrication technique, and solid-state Marx modulators. This paper presents the design of the first prototype of the accelerator, its operation from Li-Ion batteries, as well as high-power and beam measurements.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Multiscale Modeling of Plutonium Radiation Chemistry in Nitric Acid Solutions. 1. Cobalt-60 Gamma Irradiation of Pu(IV)

We report careful manipulation of the plutonium oxidation states is essential in the study and utilization of its rich redox chemistry. To achieve this level of control, a comprehensive mechanistic understanding of radiation-induced plutonium redox chemistry is critical due to the unavoidable exposure of plutonium to ionizing radiation fields, both inherent and from in-process applications. To this end, we have developed an experimentally evaluated multiscale computer model for the prediction of gamma radiation-induced Pu(IV) redox chemistry in concentrated nitric acid solutions (1.0, 3.0, and 6.0 M). Under these acidic, aqueous solution conditions, cobalt-60 gamma irradiation afforded marginal net conversion of Pu(IV) to Pu(VI), the extent of which was dependent on the concentration of HNO 3 and absorbed gamma dose. Multiscale calculations, which are in excellent agreement with experimental data, indicate that this observation is due to a combination of inherent plutonium disproportionation reactions and several radiation-induced processes, including redox cycling between Pu(IV) and Pu(III), as achieved by the reduction of Pu(IV) by nitrous acid and hydrogen peroxide, the oxidation of Pu(III) by nitrate and hydroxyl radicals, and the sequential oxidation of Pu(IV) to Pu(V) and Pu(VI) by the remaining available yield of nitrate radicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Magnetic-Field-Driven Electron Dynamics in Graphene

Graphene exhibits unique optoelectronic properties originating from the band structure at the Dirac points. It is an ideal model structure to study the electronic and optical properties under the influence of the applied magnetic field. In graphene, electric field, laser pulse, and voltage can create electron dynamics which is influenced by momentum dispersion. However, computational modeling of momentum-influenced electron dynamics under the applied magnetic field remains challenging. In this work, we perform computational modeling of the photoexcited electron dynamics achieved in graphene under an applied magnetic field. Our results show that magnetic field leads to local deviation from momentum conservation for charge carriers. With the increasing magnetic field, the delocalization of electron probability distribution increases and forms a cyclotron-like trajectory. Our work facilitates understanding of momentum resolved magnetic field effect on non-equilibrium properties of graphene, which is critical for optoelectronic and photovoltaic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Mechanical Toughening of Two-Dimensional Covalent Organic Frameworks Enabled by Graphene-Based Sandwich-Structured Nanocomposites

Low resistance to fracture in two-dimensional covalent organic frameworks (2D COFs) limits their practical applications, especially in mechanically demanding fields, such as flexible electronics and sensing devices. We address this critical limitation by fabricating a sandwich-structured nanocomposite consisting of graphene layers sandwiched between 2D COF layers (2D COFs/graphene/2D COFs) via chemical vapor deposition. Here, our sandwich-structured nanocomposites exhibit a remarkable improvement in modulus E, fracture toughness K IC , and critical energy release rate G C compared to pure 2D COFs. This enhancement is likely due to the graphene layers as the backbone of the sandwich structure effectively carrying and redistributing mechanical stress within the nanocomposite. Our findings demonstrate that a sandwich structure can improve the mechanical robustness of a 2D COF so that it can preserve the functionality and mechanical integrity for applications in stretchable electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ultrafast optical induction of magnetic order at a quantum critical point

Abstract Time-resolved ultrafast spectroscopy has emerged as a promising tool to dynamically induce and manipulate non-trivial electronic states of matter out-of-equilibrium. Here we theoretically investigate light pulse driven dynamics in a Kondo lattice system close to quantum criticality. Based on a time-dependent auxiliary fermion mean-field calculation we show that light can dehybridize the local Kondo screening and induce oscillating magnetic order out of a previously paramagnetic state. Depending on the laser pulse field amplitude and frequency the Kondo singlet can be completely deconfined, inducing a dynamic Lifshitz transition that changes the Fermi surface topology. These phenomena can be identified in harmonic generation and time-resolved angle-resolved photoemission spectroscopy spectra. Our results shed new light on non-equilibrium states in heavy fermion systems.

Fauseweh, Benedikt (ORCID:0000000248617101)↗