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DOE OSTI2017

Are continuum predictions of clustering chaotic?

Gas-solid multiphase flows are prone to develop an instability known as clustering. Two-fluid models, which treat the particulate phase as a continuum, are known to reproduce the qualitative features of this instability, producing highly-dynamic, spatiotemporal patterns. However, it is unknown whether such simulations are truly aperiodic or a type of complex periodic behavior. By showing that the system possesses a sensitive dependence on initial conditions and a positive largest Lyapunov exponent, λ 1 ≈1/τ, we provide a tentative answer: continuum predictions of clustering are chaotic. We further demonstrate that the chaotic behavior is dimensionally dependent, a conclusion which unifies previous results and strongly suggests that the chaotic behavior is not a direct consequence of the fundamental kinematic instability, but requires a secondary (inherently multidimensional) instability. Granular matter is a collection of discrete, interacting solid particles which, like classic (molecular) matter, can be generally classified into one of three states:1 (i) under static conditions granular heaps or piles can sustain gravity-induced stress and behave like a solid; (ii) dense granular flows characterized by enduring and multi-particle contacts behave similarly to a fluid; and (iii) rapid granular flows characterized by instantaneous contacts described as a granular gas. However, it is worth noting that all three granular states are only superficially similar to their molecular counterparts due to the dissipative nature of particle-particle contacts (inelasticity, friction, etc.). In industrial operations, rapid (collision-dominated) granular flows are often encountered in devices in which the particles are fluidized by a gas; such gas-solid flows are the focus of this work. Rapid gas-solid flows are prone to an instability termed clustering in which particles tend to form spatially inhomogeneous patterns of high and low concentrations. Continuum or two-fluid models (TFM) have long been known to be able to predict the qualitative nature of the clustering instability and more recent quantitative assessments have also shown promising results. However, it is yet unknown whether or not such predictions are chaotic. We take a first step in answering this question by simulating fluidization in an unbounded domain and calculating a positive largest Lyapunov exponent (LLE), thereby indicating that continuum predictions of clustering are in fact chaotic. Further, we show that chaotic behavior may be reduced to periodic behavior by constraining the dimensionality of the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Mitigation of self-focusing in Thomson scattering experiments

A fundamental challenge associated with measuring Thomson scattering comes from the small scattering cross section associated with the interaction. Here, to improve photon statistics a powerful Thomson-scattering probe laser is required. Ponderomotive self-focusing limits the maximum power in the Thomson-scattering probe and was shown to limit the maximum achievable Thomson-scattering signal-to-noise ratio. Operating the laser at powers above the self-focusing critical power was shown to cause beam degradation, which reduced the amount of collected Thomson-scattered light. Using a phase plate was shown to improve laser beam propagation, and consequently improve the signal-to-noise ratio in the measured spectrum.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Xenon–metal pair formation in UO 2 investigated using DFT + U

A recent experimental study on a spent uranium dioxide (UO 2 ) fuel sample from Belgium Reactor 3 identified a unique pair structure formed by the noble metal phase (NMP) and fission gas [xenon (Xe)] precipitate. However, the fundamental mechanism behind this structure remains unclear. The present study aims to provide an understanding of the interaction between five different metal precipitates [molybdenum (Mo), ruthenium (Ru), palladium (Pd), technetium (Tc), and rhodium (Rh)] and the Xe fission gas atoms in UO 2 , by using density functional theory (DFT) in combination with the Hubbard U correction to compute the formation energies involved. All DFT + U calculations were performed with occupation matrix control to ensure antiferromagnetic ordering of UO 2 . The calculated formation and binding energies of the Xe and solid fission products in the NMP reveal that these metal precipitates form stable pair structures with Xe. Notably, the formation energy of Xe–metal pairs is lower than that of the isolated single defects in all instances, with Pd and Mo showing the most favorable binding energy, likely accounting for the observed pair structure formation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2012

GRAVITATIONAL MODEL OF HIGH-ENERGY PARTICLES IN A COLLIMATED JET

Observations suggest that relativistic particles play a fundamental role in the dynamics of jets emerging from active galactic nuclei as well as in their interaction with the intracluster medium. However, no general consensus exists concerning the acceleration mechanism of those high-energy particles. A gravitational acceleration mechanism is proposed here in which particles leaving precise regions within the ergosphere of a rotating supermassive black hole (BH) produce a highly collimated flow. These particles follow unbound geodesics which are asymptotically parallel to the spin axis of the BH and are characterized by the energy E, the Carter constant Q, and zero angular momentum of the component L{sub z} . If environmental effects are neglected, the present model predicts the presence of electrons with energies around 9.4 GeV at distances of about 140 kpc from the ergosphere. The present mechanism can also accelerate protons up to the highest energies observed in cosmic rays by the present experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Quantum model learning agent: characterisation of quantum systems through machine learning

Accurate models of real quantum systems are important for investigating their behaviour, yet are difficult to distil empirically. Here, we report an algorithm—the quantum model learning agent (QMLA)—to reverse engineer Hamiltonian descriptions of a target system. We test the performance of QMLA on a number of simulated experiments, demonstrating several mechanisms for the design of candidate Hamiltonian models and simultaneously entertaining numerous hypotheses about the nature of the physical interactions governing the system under study. QMLA is shown to identify the true model in the majority of instances, when provided with limited a priori information, and control of the experimental setup. Our protocol can explore Ising, Heisenberg and Hubbard families of models in parallel, reliably identifying the family which best describes the system dynamics. We demonstrate QMLA operating on large model spaces by incorporating a genetic algorithm to formulate new hypothetical models. The selection of models whose features propagate to the next generation is based upon an objective function inspired by the Elo rating scheme, typically used to rate competitors in games such as chess and football. In all instances, our protocol finds models that exhibit F 1 score ≥ 0.88 when compared with the true model, and it precisely identifies the true model in 72% of cases, whilst exploring a space of over 250 000 potential models. By testing which interactions actually occur in the target system, QMLA is a viable tool for both the exploration of fundamental physics and the characterisation and calibration of quantum devices.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Direct observation of strong momentum-dependent electron-phonon coupling in a metal

Phonon scattering in metals is one of the most fundamental processes in materials science. However, understanding such processes has remained challenging and requires detailed information on interactions between phonons and electrons. We use an ultrafast electron diffuse scattering technique to resolve the nonequilibrium phonon dynamics in femtosecond–laser-excited tungsten in both time and momentum. We determine transient populations of phonon modes which show strong momentum dependence initiated by electron-phonon coupling. For phonons near Brillouin zone border, we observe a transient rise in their population on a timescale of approximately 1 picosecond driven by the strong electron-phonon coupling, followed by a slow decay on a timescale of approximately 8 picosecond governed by the weaker phonon-phonon relaxation process. We find that the exceptional harmonicity of tungsten is needed for isolating the two processes, resulting in long-lived nonequilibrium phonons in a pure metal. Our finding highlights that electron-phonon scattering can be the determinant factor in the phonon thermal transport of metals.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Effect of Electronic Inertia on the Gravito-Electrostatic Sheath Structure Formation

The gravito-electrostatic sheath (GES) model, previously proposed to address the fundamental issues on the surface emission mechanism of outflowing solar plasma on the basis of plasma−wall interaction processes with inertialess electrons on both bounded and unbounded scales, is reformulated in the light of active electron inertial response amid geometrical curvature effects. We accordingly derive the electron population distribution law considering both weak electron inertia and geometrical curvature effects in a new analytic construct coupled with the GES structure equations in a closed form. The analysis shows that the GES characteristics and hence plasma outflow dynamics are noticeably affected because of electron inertia. As a consequence of the electron inertia inclusion in contrast with the previous GES formalism, it is found that the GES width gets reduced (–5%), the sheath boundary gets contracted (–7%), the net current density at the surface gets reduced (–25%), the GES potential enhances (+17%), the transonic horizon decreases (‒35%), self-gravity enhances (+2%), and so forth. The obtained results are in fair accord with the existing model predictions centered around both the earlier GES formalisms and standard fluid-kinetic predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Algorithms for propagating uncertainty across heterogeneous domains

We address an important research area in stochastic multi-scale modeling, namely the propagation of uncertainty across heterogeneous domains characterized by partially correlated processes with vastly different correlation lengths. This class of problems arise very often when computing stochastic PDEs and particle models with stochastic/stochastic domain interaction but also with stochastic/deterministic coupling. The domains may be fully embedded, adjacent or partially overlapping. The fundamental open question we address is the construction of proper transmission boundary conditions that preserve global statistical properties of the solution across different subdomains. Often, the codes that model different parts of the domains are black-box and hence a domain decomposition technique is required. No rigorous theory or even effective empirical algorithms have yet been developed for this purpose, although interfaces defined in terms of functionals of random fields (e.g., multi-point cumulants) can overcome the computationally prohibitive problem of preserving sample-path continuity across domains. The key idea of the different methods we propose relies on combining local reduced-order representations of random fields with multi-level domain decomposition. Specifically, we propose two new algorithms: The first one enforces the continuity of the conditional mean and variance of the solution across adjacent subdomains by using Schwarz iterations. The second algorithm is based on PDE-constrained multi-objective optimization, and it allows us to set more general interface conditions. The effectiveness of these new algorithms is demonstrated in numerical examples involving elliptic problems with random diffusion coefficients, stochastically advected scalar fields, and nonlinear advection-reaction problems with random reaction rates.

Cho, Heyrim↗

DOE OSTI2023

Laser Ablation Plasmas and Spectroscopy for Nuclear Applications

The development of measurement methodologies to detect and monitor nuclear-relevant materials remains a consistent and significant interest across the nuclear energy, nonproliferation, safeguards, and forensics communities. Optical spectroscopy of laser-produced plasmas is becoming an increasingly popular diagnostic technique to measure radiological and nuclear materials in the field without sample preparation, where current capabilities encompass the standoff, isotopically resolved and phase-identifiable (e.g., UO and UO[Formula: see text]) detection of elements across the periodic table. These methods rely on the process of laser ablation (LA), where a high-powered pulsed laser is used to excite a sample (solid, liquid, or gas) into a luminous microplasma that rapidly undergoes de-excitation through the emission of electromagnetic radiation, which serves as a spectroscopic fingerprint for that sample. This review focuses on LA plasmas and spectroscopy for nuclear applications, covering topics from the wide-area environmental sampling and atmospheric sensing of radionuclides to recent implementations of multivariate machine learning methods that work to enable the real-time analysis of spectrochemical measurements with an emphasis on fundamental research and development activities over the past two decades. Background on the physical breakdown mechanisms and interactions of matter with nanosecond and ultrafast laser pulses that lead to the generation of laser-produced microplasmas is provided, followed by a description of the transient spatiotemporal plasma conditions that control the behavior of spectroscopic signatures recorded by analytical methods in atomic and molecular spectroscopy. High-temperature chemical and thermodynamic processes governing reactive LA plasmas are also examined alongside investigations into the condensation pathways of the plasma, which are believed to serve as chemical surrogates for fallout particles formed in nuclear fireballs. Laser-supported absorption waves and laser-induced shockwaves that accompany LA plasmas are also discussed, which could provide insights into atmospheric ionization phenomena from strong shocks following nuclear detonations. Furthermore, the standoff detection of trace radioactive aerosols and fission gases is reviewed in the context of monitoring atmospheric radiation plumes and off-gas streams of molten salt reactors. Finally, concluding remarks will present future outlooks on the role of LA plasma spectroscopy in the nuclear community.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2013

Development of microbial-enzyme-mediated decomposition model parameters through steady-state and dynamic analyses

We developed a Microbial-ENzyme-mediated Decomposition (MEND) model, based on the Michaelis-Menten kinetics, that describes the dynamics of physically defined pools of soil organic matter (SOC). These include particulate, mineral-associated, dissolved organic matter (POC, MOC, and DOC, respectively), microbial biomass, and associated exoenzymes. The ranges and/or distributions of parameters were determined by both analytical steady-state and dynamic analyses with SOC data from the literature. We used an improved multi-objective parameter sensitivity analysis (MOPSA) to identify the most important parameters for the full model: maintenance of microbial biomass, turnover and synthesis of enzymes, and carbon use efficiency (CUE). The model predicted an increase of 2 C (baseline temperature =12 C) caused the pools of POC-Cellulose, MOC, and total SOC to increase with dynamic CUE and decrease with constant CUE, as indicated by the 50% confidence intervals. Regardless of dynamic or constant CUE, the pool sizes of POC, MOC, and total SOC varied from 8% to 8% under +2 C. The scenario analysis using a single parameter set indicates that higher temperature with dynamic CUE might result in greater net increases in both POC-Cellulose and MOC pools. Different dynamics of various SOC pools reflected the catalytic functions of specific enzymes targeting specific substrates and the interactions between microbes, enzymes, and SOC. With the feasible parameter values estimated in this study, models incorporating fundamental principles of microbial-enzyme dynamics can lead to simulation results qualitatively different from traditional models with fast/slow/passive pools.

09 BIOMASS FUELS↗

DOE OSTI2013

Hydrogen Embrittlement of Pipeline Steels: Causes and Remediation

Fundamental studies of hydrogen embrittlement of materials using both experimental observations and numerical simulations of the hydrogen/deformation interactions have been conducted. Our approach integrates mechanical property testing at the macro-scale, microstructural analyses and TEM observations of the deformation processes at the micro- and nano-scale, first-principles calculations of interfacial cohesion at the atomic scale, and finite element simulation and modeling at the micro- and macro-level. Focused Ion Beam machining in conjunction with Transmission Electron Microscopy were used to identify the salient micro-mechanisms of failure in the presence of hydrogen. Our analysis of low strength ferritic steels led to the discovery that “quasi-cleavage” is a dislocation plasticity controlled failure mode in agreement with the hydrogen enhanced plasticity mechanism. The microstructure underneath the fracture surface of 304 and 316 stainless steels was found to be significantly more complex than would have been predicted by the traditional models of fatigue. The general refinement of the microstructure that occurred near the fracture surface in the presence of hydrogen was such that one may argue that hydrogen stabilizes microstructural configurations to an extent not achievable in its absence. Finite element studies of hydrogen and deformation field similitude for cracks in real-life pipelines and laboratory fracture specimens yielded that the Single Edge Notch Tension specimen can be used to reliably study hydrogen material compatibility for pipeline structures. In addition, simulation of onset of crack propagation in low strength ferritic systems by void growth indicated that hydrogen can reduce the fracture toughness of the material by as much as 30%. Both experimental observations and numerical studies of hydrogen transport on hydrogen accumulations ahead of a crack tip yielded that dislocation transport can markedly enhance hydrogen populations which in turn can trigger fracture initiation.

08 HYDROGEN↗

DOE OSTI2016

Measurement of the Charged-Current Quasi-Elastic Cross-Section for Electron Neutrinos on a Hydrocarbon Target

Appearance-type neutrino oscillation experiments, which observe the transition from muon neutrinos to electron neutrinos, promise to help answer some of the fundamental questions surrounding physics in the post-Standard-Model era. Because they wish to observe the interactions of electron neutrinos in their detectors, and because the power of current results is typically limited by their systematic uncertainties, these experiments require precise estimates of the cross-section for electron neutrino interactions. Of particular interest is the charged-current quasi-elastic (CCQE) process, which gures signi cantly in the composition of the reactions observed at the far detector. However, no experimental measurements of this crosssection currently exist for electron neutrinos; instead, current experiments typically work from the abundance of muon neutrino CCQE cross-section data and apply corrections from theoretical arguments to obtain a prediction for electron neutrinos. Veri cation of these predictions is challenging due to the di culty of constructing an electron neutrino beam, but the advent of modern high-intensity muon neutrino beams|together with the percent-level electron neutrino impurity inherent in these beams| nally presents the opportunity to make such a measurement. We report herein the rst-ever measurement of a cross-section for an exclusive state in electron neutrino scattering, which was made using the MINER A detector in the NuMI neutrino beam at Fermilab. We present the electron neutrino CCQE di erential cross-sections, which are averaged over neutrinos of energies 1-10 GeV (with mean energy of about 3 GeV), in terms of various kinematic variables: nal-state electron angle, nal-state electron energy, and the square of the fourmomentum transferred to the nucleus by the neutrino , Q 2 . We also provide a total cross-section vs. neutrino energy. While our measurement of this process is found to be in agreement with the predictions of the GENIE event generator, we also report on an unpredicted photon-like process we observe in a similar kinematic regime. The absence of this process from models for neutrino interactions is a potential stumbling block for future on-axis neutrino oscillation experiments. We include kinematic and particle species identi cation characterizations which can be used in building models to help address this shortcoming.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Measurement of New Observables from the pi+pi- Electroproduction off the Proton

Knowledge of the Universe as constructed by human beings, in order to tackle its complexity, can be thought to be organized at varying scales at which it is observed. Implicit in such an approach is the idea of a smooth evolution of knowledge between scales and, therefore, access to how Nature constructs the visible Universe beginning from its most fundamental constituents. New and, in a sense, fundamental phenomena may typically be emergent as the scale of observation changes. The study of the Strong Interaction, which is responsible for the construction of the bulk of the visible matter in the Universe (98% by mass), in this sense, is a labor of exploring evolutions and unifying aspects of its knowledge found at varying scales ranging from interaction of quarks and gluons as represented by the theory of Quantum Chromodynamics (QCD) at small space-time scale to emerging dressed quark and even meson-baryon degrees of freedom mostly described by effective models as the space-time scale increases. A direct effort to study the Strong Interaction over this scale forms the basis of an international collaborative effort often referred to as the N* program. The core work of this thesis is an experimental analysis prompted by the need to measure experimental observables that are of particular interest to the theory-experiment epistemological framework of this collaboration. While the core of this thesis, therefore, discusses the nature of the experimental analysis and presents its results which will serve as input to the N* program's epistemological framework, the particular nature of this framework in the context of not only the Strong Interaction, but also that of the physical science and human knowledge in general will be used to motivate and introduce the experimental analysis and its related observables.

Trivedi, Arjun↗

DOE OSTI2019

Precision Measurements with Low Energy Neutrons (Final Report)

This project encompassed fives years of effort in three areas of precision measurements with low energy neutrons: a) hadronic weak interactions, b) decay correlations, and c) electric dipole moment. These experiments encompass the scientific program of the Fundamental Neutron Physics Beamline (FnPB) at the SNS, ORNL. This grant supported our responsibilities in each of the approved experiments at the FnPB (in order of schedule): NPDGamma (post run), n- 3 He (taking data), Nab (Jan 2016), and nEDM, in addition to the BL3 beamline lifetime experiment at NIST. We focused on three principal activities: a) development of techniques for the design a fabrication of low-field precision surface current electromagnetic coils, b) development of high-speed digital acquisition systems involving real-time digital pulse processing, and high-volume offline waveform processing, and c) experimental data analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Grid-Scale Battery Storage: Frequently Asked Questions

As costs continue to decline, jurisdictions are seeking to deploy increasing levels of utility-scale battery energy storage. This Greening the Grid document provides system planners and regulators with fundamental information about battery energy storage including which services these devices are capable of, how these devices interact with renewable energy and what barriers exist to their broader deployment.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Kinetic effects of self-organization in low-temperature magnetized plasmas (Final Report for DE-SC0019045: 9/1/2018-8/31/2019)

The research goal of this Early Career Research Program project is to advance the science of low temperature magnetized plasmas using first-principles kinetic, e.g., solving the Boltzmann equation, models. A better understanding of the plasma transport properties, such as electrical resistivity and thermal conductivity must be obtained to better control and design magnetized plasma sources. A key physical phenomenon in low-temperature magnetized plasmas is the self-organization of plasma flows, e.g., coherent plasma structures and transition between different discharge modes. Understanding the physics of coherent plasma structures has been identified as one of the four important frontier topics in a recent workshop by the Office of Fusion Energy Science. These self-emerging plasma patterns results from the nonlinear coupling between plasma constituents (ions, electrons, and neutral atoms), electromagnetic fields, and materials. The physics of low-temperature magnetized plasmas is particularly complex because (i) the collisionless instabilities affect collisional phenomena (ionization, transport, etc.) and vice versa and (ii) the presence of materials (sheath, electron injection, etc.) influences the bulk plasma properties in low-temperature plasma (LTP) devices. Computational models of these plasma flows remain challenging because the plasma density can vary several orders of magnitudes, a wide range of temporal and spatial scales must be resolved, the phenomena are inherently three-dimensional, and various physical processes, such as wall interaction, instabilities, inelastic collisions, etc., must be simultaneously and self-consistently taken into account. Understanding the fundamental transport mechanisms in cross-field configurations enables additional controllability of plasma properties and electron energy distribution functions (EEDFs).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Higher Order Multipole Analysis of Beam Crabbing Mode at 197 MHz for Electron-Ion Collider

In the local crabbing scheme for Electron Ion Collider interaction region, beam rotation is initiated by one set of crab cavities at a high beta region with near 90 deg phase advance to the interaction point (IP), and ceased by an identical set of cavities on the symmetrically opposite side. The fundamental mode of all crab cavities is designed to apply a momentum kick to the particle bunches to complete this half cycle of rotation in the horizontal plane, meanwhile the electromagnetic (EM) field can be expanded into a series of harmonics. Despite the lowest dipole mode, higher harmonics cause instabilities during beam operation and loss of particles. We used SimTrack, which is the 6-d symplectic element-by-element tracking code developed at Brookhaven National Laboratory in 2015, to study the threshold of each higher-order harmonic multipolar mode with the criteria of maintaining a dynamic aperture of 6 σ or greater for the Hadron Storage Ring (HSR). In this paper, we showed the threshold for each higher harmonic multipole and their comparison with the multipole strength for the current crab cavity design.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

Consequences of fine-tuning for fifth force searches

Light bosonic fields mediate long range forces between objects. If these fields have self-interactions, i.e., non-quadratic terms in the potential, the experimental constraints on such forces can be drastically altered due to a screening (chameleon) or enhancement effect. We explore how technically natural values for such self-interaction coupling constants modify the existing constraints. We point out that assuming the existence of these natural interactions leads to new constraints, contrary to the usual expectation that screening leads to gaps in coverage. We discuss how screening can turn fundamentally equivalence principle (EP)-preserving forces into EP-violating ones. This means that when natural screening is present, searches for EP violation can be used to constrain EP-preserving forces. We show how this effect enables the recently discovered stellar triple system PSR J0337+1715 to place a powerful constraint on EP-preserving fifth forces. Finally, we demonstrate that technically natural cubic self-interactions modify the vacuum structure of the scalar potential, leading to new constraints from spontaneous and induced vacuum decay.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗