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DOE OSTI2025

Reconstruction of beam parameters and betatron radiation spectra measured with a Compton spectrometer

The photon flux resulting from high-energy electron beam interactions with high-field systems, such as those found in the upcoming FACET-II experiments at the SLAC National Accelerator Laboratory, yields deep insight into the electron beam’s underlying dynamics during the interaction. However, extracting this information is an intricate process. To demonstrate how to approach this challenge using modern methods, this paper utilizes simulated data that models plasma wakefield acceleration-derived betatron radiation in experiments to determine reliable methods of reconstructing key beam and beam-plasma interaction properties. For betatron radiation measurements, translating the observed 200⁢ keV to 30⁢ MeV photon double-differential energy-angle spectra obtained from an advanced Compton spectrometer requires testing multiple methods to optimize the pipeline from its response to incident electron beam information. The paper compares maximum likelihood estimation and machine learning to refine the translation of photon spectra into precise electron beam metrics, such as spot size, energy, and emittance, enhancing the understanding of beam behavior within these dense, high-field environments. We also introduce machine learning and the expected maximization algorithm to reconstruct the primary photon spectrum, employing a multilayer neural network for regression analysis of the energy and angle spectra. With appropriate modifications, the advanced methods reproduce relevant incident beam parameters with high accuracy, even for beam sizes in the <10 μ⁢m range. This capacity is critical to understanding intense beam propagation and its optimization in plasma.

Beam code development & simulation techniques↗

DOE OSTI2017

Flame thickness and conditional scalar dissipation rate in a premixed temporal turbulent reacting jet

The flame structure corresponding to lean hydrogen–air premixed flames in intense sheared turbulence in the thin reaction zone regime is quantified from flame thickness and conditional scalar dissipation rate statistics, obtained from recent direct numerical simulation data of premixed temporally-evolving turbulent slot jet flames. It is found that, on average, these sheared turbulent flames are thinner than their corresponding planar laminar flames. Extensive analysis is performed to identify the reason for this counter-intuitive thinning effect. The factors controlling the flame thickness are analyzed through two different routes i.e., the kinematic route, and the transport and chemical kinetics route. The kinematic route is examined by comparing the statistics of the normal strain rate due to fluid motion with the statistics of the normal strain rate due to varying flame displacement speed or self-propagation. It is found that while the fluid normal straining is positive and tends to separate iso-scalar surfaces, the dominating normal strain rate due to self-propagation is negative and tends to bring the iso-scalar surfaces closer resulting in overall thinning of the flame. The transport and chemical kinetics route is examined by studying the non-unity Lewis number effect on the premixed flames. The effects from the kinematic route are found to couple with the transport and chemical kinetics route. In addition, the intermittency of the conditional scalar dissipation rate is also examined. It is found to exhibit a unique non-monotonicity of the exponent of the stretched exponential function, conventionally used to describe probability density function tails of such variables. As a result, the non-monotonicity is attributed to the detailed chemical structure of hydrogen-air flames in which heat release occurs close to the unburnt reactants at near free-stream temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Evaluating convective parameterization closures using cloud‐resolving model simulation of tropical deep convection

Abstract Closure is an important component of a mass flux‐based convective parameterization scheme, and it determines the amount of convection with the aid of a large‐scale variable (closure variable) that is sensitive to convection. In this study, we have evaluated and quantified the relationship between commonly used closure variables and convection for a range of global climate model (GCM) horizontal resolutions, taking convective precipitation and mass flux at 600 hPa as measures for deep convection. We have used cloud‐resolving model simulation data to create domain averages representing GCM horizontal resolutions of 128 km, 64 km, 32 km, 16 km, 8 km, and 4 km. Lead‐lag correlation analysis shows that except moisture convergence and turbulent kinetic energy, none of the other closure variables evaluated in this study show any relationship with convection for the six subdomain sizes. It is found that the correlation between moisture convergence and convective precipitation is largest when moisture convergence leads convection. This correlation weakens as the subdomain size decreases to 8 km or smaller. Although convective precipitation and mass flux increase with moisture convergence at a given subdomain size, as the subdomain size increases, the rate at which they increase becomes smaller. This suggests that moisture convergence‐based closure should scale down the predicted mass flux for a given moisture convergence as GCM resolution increases.

Suhas, E.↗

DOE OSTI2015

Classical density functional theory for methane adsorption in metal‐organic framework materials

Natural gas is considered as a promising alternative to petroleum as the next generation of primary transportation fuel owing to relatively smaller carbon footprint and lower SO x /NO x emissions and to fast developments of shale gas in recent years. Since the volumetric energy density of methane amounts to only about 1% of that of gasoline at ambient conditions, natural gas storage represents one of the key challenges for prevalent deployment of natural gas vehicles. In this work, we present a molecular thermodynamic model potentially useful for high‐throughput screening of nanoporous materials for natural gas storage. We investigate methane adsorption in a large library of metal‐organic frameworks (MOFs) using four versions of classical density functional theory (DFT) and calibrate the theoretical predictions with extensive simulation data for total gas uptake and delivery capacity. In combination with an extended excess entropy scaling method, the classical DFT is also used to predict the self‐diffusion coefficients of the confined gas in several top‐ranked MOFs. The molecular thermodynamic model has been used to identify promising MOF materials and possible variations of operation parameters to meet the Advanced Research Projects Agency‐Energy (ARPA‐E) target set by the U.S. Department of Energy for natural gas storage. © 2015 American Institute of Chemical Engineers AIChE J , 61: 3012–3021, 2015

Fu, Jia↗

DOE OSTI2017

Inversion of the Side-Chain Stereochemistry of Indvidual Thr or Ile Residues in a Protein Molecule: Impact on the Folding, Stability, and Structure of the ShK Toxin

ShK toxin is a cysteine-rich 35-residue protein ion-channel ligand isolated from the sea anemone Stichodactyla helianthus. Here, we studied the effect of inverting the side chain stereochemistry of individual Thr or Ile residues on the properties of the ShK protein. Molecular dynamics simulations were used to calculate the free energy cost of inverting the side-chain stereochemistry of individual Thr or Ile residues. Guided by the computational results, we used chemical protein synthesis to prepare three ShK polypeptide chain analogues, each containing either an allo-Thr or an allo-Ile residue. The three allo-Thr or allo-Ile-containing ShK polypeptides were able to fold into defined protein products, but with different folding propensities. Their relative thermal stabilities were measured and were consistent with the MD simulation data. Structures of the three ShK analogue proteins were determined by quasi-racemic X-ray crystallography and were similar to wild-type ShK. All three ShK analogues retained ion-channel blocking activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Storm-driven particulate organic matter flux connects a tidal tributary floodplain wetland, mainstem river, and estuary

The transport of terrestrial plant matter into coastal waters is important to regional and global biogeochemical cycles, and methods for assessing and predicting fluxes in such dynamic environments are needed. We investigated the hypothesis that upon reconnection of a floodplain wetland to its mainstem river, organic matter produced in the wetland would reach other parts of the ecosystem. If so, we can infer that the organic matter would ultimately become a source for the food web in the mainstem river and estuary. To accomplish this, we adapted numerical hydrodynamic and transport modeling methods to estimate the mass of particulate organic matter (POM) derived from the annually senescent aboveground parts of herbaceous marsh plants (H–POM). The Finite–Volume Community Ocean Model (FVCOM), parameterized with flow, tide, and aboveground biomass data, simulated H–POM mobilization from fluid shear stress during tidal exchange, flooding, and variable river flow; entrainment into the water column; transport via channel and overland flow; and entrapment when wetted surfaces dry. We examined export from a recently reconnected, restoring tidal emergent marsh on the Grays River, a tributary to the Columbia River estuary. Modeling indicated that hydrologically reconnecting 65 ha at the site resulted in export of about 96 × 10 3 kg of H–POM, primarily during pulsed storm flooding events in autumn and early winter. This exported mass amounted to about 19% of the summer peak aboveground biomass measured at the site. Of that 19%, about 48% (47 × 10 3 kg) was deposited downstream in the Grays River and floodplain wetlands, and the remaining 52% (50 × 10 3 kg) passed the confluence of the Grays River and the mainstem estuary located about 7 km from the study site. The colonization of the restoring study site largely by nonnative Phalaris arundinacea (reed canarygrass) may have resulted in 18–28% lower H–POM mobilization than typical marsh plant communities on this floodplain, based on estimates from regional studies of marshes dominated by less recalcitrant species. Here, we concluded that restored floodplain wetlands can contribute significant amounts of organic matter to the estuarine ecosystem and thereby contribute to the restoration of historical trophic structure.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Comparison of sparse domain approaches for 4D SPECT dynamic image reconstruction

Purpose: Dynamic imaging (DI) provides additional diagnostic information in emission tomography in comparison to conventional static imaging at the cost of being computationally more challenging. Dynamic single photon emission computed tomography (SPECT) reconstruction is particularly difficult because of the limitations in the sampling geometry present in most existing scanners. We have developed an algorithm Spline Initialized Factor Analysis of Dynamic Structures (SIFADS) that is a matrix factorization method for reconstructing the dynamics of tracers in tissues and blood directly from the projections in dynamic cardiac SPECT, without first resorting to any 3D reconstruction. Methods: SIFADS is different from "pure" factor analysis in dynamic structures (FADS) in that it employs a dedicated spline-based pre-initialization. In this paper, we analyze the convergence properties of SIFADS and FADS using multiple metrics. The performances of the two approaches are evaluated for numerically simulated data and for real dynamic SPECT data from canine and human subjects. Results: For SIFADS, metrics analyzed for reconstruction algorithm convergence show better features of the metric curves vs iterations. In addition, SIAFDS provides better tissue segmentations than that from pure FADS. Measured computational times are also typically better for SIFADS implementations than those with pure FADS. Conclusion: The analysis supports the utility of the pre-initialization of a factorization algorithm for better dynamic SPECT image reconstruction.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Atomic understanding of structural deformations upon ablation of graphene

We investigate the atomic rearrangement in graphene under femtosecond pulse illumination with reactive molecular dynamics simulations and compare with ultra-fast laser ablation experiments. To model the impact of the laser pulse irradiation, heat is locally applied to a selected area of the graphene layer and the resulting structural deformation is simulated as a function of time, providing a detailed understanding of the bond breaking process under laser illumination and subsequent re-equilibration afterAQ3 the pulse is turned off. Analysis of the atomic dynamics indicates that the types of defects formed depend on the pulse energy and exposure duration. By varying the exposed area, we determine that the shape of the ablated area is not only a function of the pulse energy, but also of the beam spot size and pulse repetition. Furthermore, we apply a machine learning approach to extrapolate our simulated data to experimental length scales and reproduce the trends in ablated area as a function of temperature. Furthermore, our study provides a first step towards understanding the design parameters for graphene nano-patterning.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

Phase Contrast X‐Ray Imaging of the Collapse of an Engineered Void in Single‐Crystal HMX

Abstract Imaging the collapse of a single void that creates a hot spot initiation site in an otherwise defect‐free explosive is challenging given the spatial and temporal scales involved in explosive systems. This work presents our attempt to examine a single hot spot mode (void collapse) in single‐crystal octahydro‐l,3,5,7‐tetranitro‐l,3,5,7‐tetrazocine (HMX) embedded in Sylgard. The hot spot heating mechanisms involved with pore collapse include adiabatic heating, jetting, and viscoplastic dissipation. Quantifying the dynamics of a pore collapse is a crucial step to understanding which mechanisms dominate during ignition events. Our experiments were conducted with a single‐stage, light‐gas gun at Argonne National Laboratory's Advanced Photon Source, applying the phase contrast imaging technique while collecting high‐speed video. The details of HMX single crystal production, defect (pore) engineering, and sample construction, along with experimental results are presented here. These results demonstrate that detailed collapse dynamics can be obtained from homogeneous, single‐crystal explosives with this approach. Qualitative comparisons are made with simulation data which show good agreement in the transition between a quasi‐symmetric pore collapse and an asymmetric collapse with jetting across the pore as measured with normalized pore area and pore circularity.

42 ENGINEERING↗

DOE OSTI2022

A two-fluid single-column model of turbulent shallow convection, Part III: Results and parameter sensitivity

Two-fluid modelling has recently emerged as a promising approach to representing cumulus convection in weather and climate models. This study applies the two-fluid model described in Part II Thuburn et al., 2021b to a shallow cumulus convection case study over land (ARM). Large eddy simulation data is used to tune the majority of the closures that determine the properties of entrained and detrained air. The two-fluid model is generally able to reproduce the profiles of the mean and turbulent quantities over all stages of the diurnal cycle. As such, the initiation of shallow convection and the evolution of the cloud layer are well captured. The robustness of the two-fluid model is further verified using a steady-state test case (BOMEX), in which the cloud properties are also well modelled.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

A generalized framework for reduced-order modeling of a wind turbine wake

A reduced-order model for a wind turbine wake is sought from large eddy simulation data. Fluctuating velocity fields are combined in the correlation tensor to form the kernel of the proper orthogonal decomposition (POD). Proper orthogonal decomposition modes resulting from the decomposition represent the spatially coherent turbulence structures in the wind turbine wake; eigenvalues delineate the relative amount of turbulent kinetic energy associated with each mode. Back-projecting the POD modes onto the velocity snapshots produces dynamic coefficients that express the amplitude of each mode in time. A reduced-order model of the wind turbine wake (wakeROM) is defined through a series of polynomial parameters that quantify mode interaction and the evolution of each POD mode coefficients. The resulting system of ordinary differential equations models the wind turbine wake composed only of the large-scale turbulent dynamics identified by the POD. Tikhonov regularization is used to recalibrate the dynamical system by adding additional constraints to the minimization seeking polynomial parameters, reducing error in the modeled mode coefficients. The wakeROM is periodically reinitialized with new initial conditions found by relating the incoming turbulent velocity to the POD mode coefficients through a series of open-loop transfer functions. The wakeROM reproduces mode coefficients to within 25.2%, quantified through the normalized root-mean-square error. Furthermore, a high-level view of the modeling approach is provided as a platform to discuss promising research directions, alternate processes that could benefit stability and efficiency, and desired extensions of the wakeROM.

17 WIND ENERGY↗

DOE OSTI2021

Sensitivity of the NEXT experiment to Xe-124 double electron capture

Double electron capture by proton-rich nuclei is a second-order nuclear process analogous to double beta decay. Despite their similarities, the decay signature is quite different, potentially providing a new channel to measure the hypothesized neutrinoless mode of these decays. The Standard-Model-allowed two-neutrino double electron capture (2$\nu$EC EC) has been predicted for a number of isotopes, but only observed in 78 Kr, 130 Ba and, recently, 124 Xe. The sensitivity to this decay establishes a benchmark for the ultimate experimental goal, namely the potential to discover also the lepton-number-violating neutrinoless version of this process, 0$\nu$EC EC. Here we report on the current sensitivity of the NEXT-White detector to 124 Xe 2$\nu$EC EC and on the extrapolation to NEXT-100. Using simulated data for the 2$\nu$EC EC signal and real data from NEXT-White operated with 124 Xe-depleted gas as background, we define an optimal event selection that maximizes the NEXT-White sensitivity. We estimate that, for NEXT-100 operated with xenon gas isotopically enriched with 1 kg of 124 Xe and for a 5-year run, a sensitivity to the 2$\nu$EC EC half-life of 6 × 10 22 y (at 90% confidence level) or better can be reached.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

The phase space distance between collider events

How can one fully harness the power of physics encoded in relativistic N-body phase space? Topologically, phase space is isomorphic to the product space of a simplex and a hypersphere and can be equipped with explicit coordinates and a Riemannian metric. This natural structure that scaffolds the space on which all collider physics events live opens up new directions for machine learning applications and implementation. Here we present a detailed construction of the phase space manifold and its differential line element, identifying particle ordering prescriptions that ensure that the metric satisfies necessary properties. We apply the phase space metric to several binary classification tasks, including discrimination of high-multiplicity resonance decays or boosted hadronic decays of electroweak bosons from QCD processes, and demonstrate powerful performance on simulated data. Our work demonstrates the many benefits of promoting phase space from merely a background on which calculations take place to being geometrically entwined with a theory’s dynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2013

Multi-component Reynolds-averaged Navier–Stokes simulations of Richtmyer–Meshkov instability and mixing induced by reshock at different times

Turbulent mixing generated by shock-driven acceleration of a perturbed interface is simulated using a new multi-component Reynolds-averaged Navier–Stokes (RANS) model closed with a two-equation K–ϵ model. Here, the model is implemented in a hydrodynamics code using a third-order weighted essentially non-oscillatory finite-difference method for the advection terms and a second-order central difference method for the gradients in the source and diffusion terms. In the present reshocked Richtmyer–Meshkov instability and mixing study, an incident shock with Mach number Ma s = 1.20 is generated in air and progresses into a sulfur hexafluoride test section. The time evolution of the predicted mixing layer widths corresponding to six shock tube test section lengths are compared with experimental measurements and three-dimensional multi-mode numerical simulations. The mixing layer widths are also compared with the analytical self-similar power-law solution of the simplified model equations prior to reshock. A set of model coefficients and initial conditions specific to these six experiments is established, for which the widths before and after reshock agree very well with experimental and numerical simulation data. A second set of general coefficients that accommodates a broader range of incident shock Mach numbers, Atwood numbers, and test section lengths is also established by incorporating additional experimental data for Ma s = 1.24, 1.50, and 1.98 with At = 0.67 and Ma s = 1.45 with At = –0.67 and previous RANS modeling. Terms in the budgets of the turbulent kinetic energy and dissipation rate equations are examined to evaluate the relative importance of turbulence production, dissipation and diffusion mechanisms during mixing. Convergence results for the mixing layer widths, mean fields, and turbulent fields under grid refinement are presented for each of the Ma s = 1.20 cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

The Princeton Field-Reversed Configuration for Compact Nuclear Fusion Power Plants

The Princeton Field-Reversed Configuration (PFRC) nuclear fusion reactor concept is an innovative approach to fusion power generation prioritizing low neutron production and small size. Here, a combination of analytical modeling and numerical simulation shows that the novel heating approach generates an FRC with closed field lines. Simulation data from a single-particle Hamiltonian code predicts ms-scale plasma heating in reactor-scale conditions while PIC codes predict formation of warm FRC plasmas from initial mirror fields. The PFRC-1 and PFRC-2 experiments have heated electrons to energies well in excess of 100 eV and plasma durations to 300 ms, more than 10 4 times longer than the predicted tilt instability growth time. From these data, we have created a development plan and anticipated performance metrics for a fusion reactor based on the PFRC concept. The resulting 1–10 MW PFRC reactors would be suitable for diverse applications, from submarines to urban environments to space propulsion. PFRC is a steady-state, driven magnetic confinement device. Plasma, inside a cylindrical array of coils, is confined and heated by external RF antennae. PFRC would be ultra-low radiation due to both its fuel and small size. The choice of advanced fuels, deuterium and helium-3 (D– 3 He), may be enabled by the high-β FRC configuration. The small size of the reactor would enable rapid exhaust of the dangerous tritium ash. Low radiation would make the reactor safer to operate and, in combination with simple geometry and small size, dramatically lowers development and maintenance costs. This review paper gives an introduction to the physics of the PFRC and a summary of the PFRC-2 experiment results to date. It then discusses the future program plan and how PFRC reactors would be commercialized.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

The Impact of Wettability on the Co-moving Velocity of Two-Fluid Flow in Porous Media

Abstract The impact of wettability on the co-moving velocity of two-fluid flow in porous media is analyzed herein. The co-moving velocity, developed by Roy et al. (Front Phys 8:4, 2022), is a novel representation of the flow behavior of two fluids through porous media. Our study aims to better understand the behavior of the co-moving velocity by analyzing simulation data under various wetting conditions. We analyzed 46 relative permeability curves based on the Lattice–Boltzmann color fluid model and two experimentally determined relative permeability curves. The analysis of the relative permeability data followed the methodology proposed by Roy et al. (Front Phys 8:4, 2022) to reconstruct a constitutive equation for the co-moving velocity. Surprisingly, the coefficients of the constitutive equation were found to be nearly the same for all wetting conditions. On the basis of these results, a simple approach was proposed to reconstruct the relative permeability of the oil phase using only the co-moving velocity relationship and the relative permeability of the water phase. This proposed method provides new information on the interdependence of the relative permeability curves, which has implications for the history matching of production data and the solution of the associated inverse problem. The research findings contribute to a better understanding of the impact of wettability on fluid flow in porous media and provide a practical approach for estimating relative permeability based on the co-moving velocity relationship, which has never been shown before.

Engineering↗

DOE OSTI2021

Shortened Duration of Global Warming Slowdowns with Elevated Greenhouse Gas Emissions

Continuous emissions of anthropogenic greenhouse gases (GHGs) and aerosols in the last 160 years have resulted in an increasing trend of global mean surface temperatures (GMSTs). Due to interactions with natural variability, rates of the combined anthropogenically and naturally induced warming trends are characterized by significant slowdowns and speedups on decadal timescales. In this work, by analyzing observed and model-simulated data, we investigate how the duration of these episodes will change with different strengths of GHG and aerosol forcing. We found that the duration of warming slowdowns can be more than 30 yr with a slower rate of anthropogenic emissions but would shorten to about 5 yr with a higher one. This duration reduction depends on both the magnitude of the climate response to anthropogenic forcing and the strength of the internal variability. Moreover, the warming slowdowns can still occur even towards the end of this century under high emissions scenarios but with significantly shortened duration.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

The Effect of Grain Boundary Facet Junctions on Segregation and Embrittlement

Junctions are discontinuities in flat grain boundaries that arise in all polycrystalline materials and are thought to play important roles in the response of a grain boundary network to thermal and mechanical loads. A key open question concerns the mechanisms by which solute segregation to junctions impacts properties of the grain boundary. Here, in this work, we investigate the influence of grain boundary facet junctions on solute embrittlement, and we present an analytical model that uses the hydrostatic stress field contributed by dislocations at multiple junctions to describe these effects. Specifically, we study junctions between {112} facets of various lengths in Au $\langle111\rangle$ Σ3 tilt grain boundaries. Copper and silver solutes are employed to determine if the effect of junctions on solute segregation and embrittlement is dependent on size relative to the host. Combined, atomistic simulation data and the analytical model show that Cu and Ag have opposite segregation responses to junctions due to the sign of the hydrostatic stress field induced by junctions. However, a positive shift in the embrittling potency is computed near junctions regardless of solute type or the stress state of the segregation site. Hence, for the conditions studied, junctions consistently shift the energetic landscape towards embrittlement.

36 MATERIALS SCIENCE↗