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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Superstratum symbiosis

Superstrata are smooth horizonless microstate geometries for the supersymmetric D1-D5-P black hole in type IIB supergravity. In the CFT, “superstratum states” are defined to be the component of the supergraviton gas that is obtained by breaking the CFT into “|00⟩-strands” and acting on each strand with the “small,” anomaly-free superconformal generators. We show that the recently-constructed supercharged superstrata represent a final and crucial component for the construction of the supergravity dual of a generic superstratum state and how the supergravity solution faithfully represents all the coherent superstratum states of the CFT. For the supergravity alone, this shows that generic superstrata do indeed fluctuate as functions of three independent variables. Smoothness of the complete supergravity solution also involves “coiffuring constraints” at second-order in the fluctuations and we describe how these lead to new predictions for three-point functions in the dual CFT. We use a hybrid of the original and supercharged superstrata to construct families of single-mode superstrata that still have free moduli after one has fixed the asymptotic charges of the system. We also study scalar wave perturbations in a particular family of such solutions and show that the mass gap depends on the free moduli. This can have interesting implications for superstrata at non-zero temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Coupling Approaches with Non-matching Grids for Classical Linear Elasticity and Bond-based Peridynamic Models in 1D

Local-nonlocal coupling approaches provide a means to combine the computational efficiency of local models and the accuracy of nonlocal models. To facilitate the coupling of the two models, non-matching grids are often desirable as nonlocal grids usually require a finer resolution than local grids. In that case, it is often convenient to resort to interpolation operators so that models can exchange information in the overlap regions when nodes from the two grids do not coincide. This paper studies three existing coupling approaches, namely 1) a method that enforces matching displacements in an overlap region, 2) a variant that enforces a constraint on the stresses instead, and 3) a method that considers a variable horizon in the vicinity of the interfaces. Further, the effect of the interpolation order and of the grid ratio on the performance of the three coupling methods with non-matching grids is carefully studied on one-dimensional examples using polynomial manufactured solutions. The numerical results show that the degree of the interpolants should be chosen with care to avoid introducing additional modeling errors, or simply minimize these errors, in the coupling approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

The quantum mechanics of high-order kinematic values

In this paper, within the framework of a unified mathematical model, the new formulation of quantum mechanics – quantum mechanics of higher order kinematic values – is proposed. In contrast to the well-known formulations of quantum mechanics in the new formulation, the wave function has not only a coordinate or momentum representation, but also representations through acceleration and accelerations of higher orders. The representations of the wave function in terms of higher order kinematic values make it possible to consider the dissipative systems problem and the variable entropy systems one within a single mathematical apparatus. The new formulation is not built phenomenologically, but from first principles and in a particular case contains the formulation of the de Broglie–Bohm ⟨wave-pilot⟩ quantum mechanics. The new formulation is based on the Vlasov equations chain. This approach allows us to obtain a natural connection between classical and quantum systems. Examples of such systems are considered in this paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Machine learning to discover mineral trapping signatures due to CO 2 injection

Mineral trapping is pursued as a geological CO 2 sequestration (GCS) mechanism because it permanently stores CO 2 in solid phases or minerals. However, CO 2 mineral-trapping mechanisms are poorly understood due to (1) lack of sufficient field and laboratory data characterizing these complex processes, and (2) challenges to develop site-specific reactive-transport models coupling fluid flow and geochemical reactions occurring at various temporal (from milliseconds to years) and spatial (from pore (millimeters) to field (kilometers)) scales. Reactive transport with additional complexities such as heterogeneity can make the simulation outputs even more difficult to interpret because of complex nonlinearity and multi-scale interdependencies. Furthermore, the values of model outputs such as concentrations can vary by several orders of magnitude, making it harder to correlate and characterize the impact of the variables via traditional data interpretation techniques such as exploratory data analyses. Recently, machine learning (ML) has shown promise in feature discovery and in highlighting hidden mechanisms that cannot be obtained by existing data-analytics and statistical methods. In this study, we applied an unsupervised ML approach, non-negative matrix factorization with custom -means clustering (NMF) to the data generated by reactive-transport simulations of GCS. The reactive-transport data consisted of 19 attributes, including four physio-chemical variables (pH, porosity, aqueous CO 2 , and sequestered CO 2 ), six chemical species (K + , Na + , HCO, Ca 2+ , Mg 2+ , Fe 2+ ), and four carbonate minerals (calcite, dolomite, siderite, and ankerite), a feldspar mineral (albite), and four clay minerals (illite, clinochlore, kaolinite, and smectite) over a period of 200 years of simulation time. Furthermore, the simulation data used was for Morrow B sandstone at the Farnsworth hydrocarbon unit in Texas. Data are sampled at two locations within the model domain: (1) at the injection well and (2) 200 m west of the injection well. The injection was performed for a period of 10 years. Using NMF, we estimated the temporal interdependencies among the 19 attributes over a span of 200 years. We found that NMF was able to identify four reaction stages and their dominant attributes; these cannot be directly discerned through traditional visualization (e.g., line plots, Pareto analysis, Glyph-based visualization methods) or exploratory data analysis tools of the simulation data. The four stages were: reactions in the injection phase followed by short-, mid-, and long-term reactions. The NMF analysis also revealed that 10 among the 19 attributes are dominant. These dominant attributes for mineral trapping include calcite, dolomite at injection well, siderite at 200 m away from the injection well, clinochlore, kaolinite, Na + , K + , Ca 2+ , Mg 2+ , pH, and aqeuous CO 2 . Finally, at late times (65–200 years), our results showed that calcite plays a major role in mineral trapping with insignificant contribution from siderite, ankerite, and clay minerals. These findings make the proposed unsupervised ML-model attractive for reactive-transport sensing towards real-time GCS monitoring.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

An implicit, conservative and asymptotic-preserving electrostatic particle-in-cell algorithm for arbitrarily magnetized plasmas in uniform magnetic fields

Here, we introduce a new electrostatic particle-in-cell algorithm capable of using large timesteps compared to particle gyro-period under a uniform external magnetic field. The algorithm extends earlier electrostatic fully implicit PIC implementations with a new asymptotic-preserving particle-push scheme that allows timesteps much larger than particle gyroperiods. In the large-timestep limit, the integrator preserves all particle drifts, while recovering the full orbit for small timesteps. The scheme allows for a seamless, efficient treatment of particles with coexisting magnetized and unmagnetized species, and conserves energy and charge exactly without spoiling implicit solver performance. We demonstrate by numerical experiment with several problems of variable species magnetization (diocotron instability, modified two-stream instability, and drift instability) that orders of magnitude wall-clock-time speedups vs. the standard fully implicit electrostatic PIC algorithm are possible without sacrificing solution accuracy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Interplay of Crystal Structure and Magnetic Properties of the Eu 5.08-x Sr x Al 3 Sb 6 Solid Solution

Zintl phases containing rare-earth metals have gained attention due to their magnetic, electronic, and thermoelectric properties. Eu 5.08 Al 3 Sb 6 is a new structure type (monoclinic space group C2/m) that can be described as a pseudorock-salt EuSb motif with the Eu-centered Sb octahedra at the origin of the unit cell, and on the C-face center, containing either Eu (8%) or an Al 4 tetrahedron modeled as a dual tetrahedron (37.5%). The complete solid solution of Eu 5.08–x Sr x Al 3 Sb 6 can be prepared; however, the cation totals vacillate from 5 to 5.24 depending on the Al content. Al K-edge XANES shows a shift to higher energy relative to the Al metal but at slightly lower energy relative to AlSb, indicating an intermediate oxidation state closer to +3 than 0. The lack of an Al K-edge shift with the incorporation of Sr suggests that changes in Sr content do not have a meaningful impact on the electronics of the Al tetrahedra. Investigation of the solid solution structures provides evidence for classifying this structure type as a polar intermetallic phase with variable composition. Magnetization measurements were collected for the solid solution and show complex magnetic ordering with competing ferromagnetic and antiferromagnetic interactions as the Sr content increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Excited State Specific Multi-Slater Jastrow Wave Functions

We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods and selective configuration interaction, to create multi-Slater Jastrow wave function approximations that are optimized for individual excited states. In addition to the Jastrow variables and linear expansion coefficients, this optimization includes state-specific orbital relaxations in order to avoid the compromises necessary in state-averaged approaches. Here, we demonstrate that, when combined with variance matching to help balance the quality of the approximation across different states, this approach delivers accurate excitation energies even when very modest multi-Slater expansions are used. Intriguingly, this accuracy is maintained even when we study a difficult chlorine-anion-to-π* charge transfer in which traditional state-averaged multireference methods must contend with different states that require drastically different orbital relaxations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Effective equations for the quantum pendulum from momentous quantum mechanics

In this work we study the quantum pendulum within the framework of momentous quantum mechanics. This description replaces the Schroedinger equation for the quantum evolution of the system with an infinite set of classical equations for expectation values of configuration variables, and quantum dispersions. We solve numerically the effective equations up to the second order, and describe its evolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Conditions for reflection and transmission of an ion acoustic soliton in a dusty plasma with variable charge dust

Modified Korteweg-de Vries (mKdV) equations are derived for the incident, reflected, and transmitted waves in order to examine the soliton reflection and its transmission through an inhomogeneous plasma comprising ions, dust grains with fluctuating charge and two types of electrons, namely nonisothermal electrons and isothermal electrons. All the mKdV equations are coupled at the point of reflection and solved for the reflected soliton. Unlike others, a relation is established between the velocity shifts of the incident, reflected and transmitted solitons, and based on a critical value of the shift of incident soliton the strengths of the soliton reflection and transmission are talked about. Conditions are obtained for the soliton reflection and its transmission, and a comparative study is made for the two cases of fixed and fluctuating charges on the dust grains.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Vorticity screening by dense layers

We investigate variable density layers in the presence of vortices, by analogy to line charges in the presence of a dielectric slab. We adapt solutions for dielectric layers from the literature to the variable density fluid case, obtaining exact hypergeometric expressions for flow velocities induced everywhere by a vortex in the vicinity of a finite-thickness slab of different densities. The dimensionless Atwood number, which appears naturally in other variable density phenomena, such as the Rayleigh–Taylor instability, reappears here as the natural ordering parameter for the influence of the slab, which acts primarily to screen the influence of vorticity across the slab to a lower effective circulation. The solution takes the form of scaling correction factors that might be applied to computational models or evaluated directly. Extensions, where vorticity is localized within the dense layer itself and amplified outside of it, are considered, as well as some speculative applications such as inertial confinement fusion capsule designs.

42 ENGINEERING↗
DOE OSTI2013

IN SEARCH OF DUST CLOUDS: PHOTOMETRIC MONITORING OF A SAMPLE OF LATE L AND T DWARFS

Theoretical models indicate that L dwarf atmospheres are dominated by dust clouds made up of refractory elements; these clouds gradually disappear below the photosphere at the L/T transition. With the presence of dust-bearing clouds close to the photosphere, one expects weather-like features to appear on the brown dwarf surface, due to the presence of gaps in the cloud cover. We cannot hope to spatially resolve the disk of nearby brown dwarfs and directly explore the diversity of weather-like patterns on their surfaces with existing observational tools; therefore, indirect methods have to be used to probe these features, including rotation-induced flux modulation. In order to increase the sample of late L and T dwarfs probed for photometric variability, we observed a sample of nine brown dwarfs near the L/T transition. One target, SDSS J1052+4422 (T0.5), shows periodic flux variations with an evolving light curve and peak-to-peak amplitudes of {approx}0.06 mag over a period of 3.0 hr, adding to the short list of early T dwarfs with semi-periodic photometric variability. The periodogram search also puts upper limits of {approx}0.015 mag on the periodic variability of the remaining eight targets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A LINGERING NON-THERMAL COMPONENT IN THE GAMMA-RAY BURST PROMPT EMISSION: PREDICTING GeV EMISSION FROM THE MeV SPECTRUM

The high-energy GeV emission of gamma-ray bursts (GRBs) detected by Fermi/LAT has a significantly different morphology compared to the lower energy MeV emission detected by Fermi/GBM. Though the late-time GeV emission is believed to be synchrotron radiation produced via an external shock, this emission as early as the prompt phase is puzzling. A meaningful connection between these two emissions can be drawn only by an accurate description of the prompt MeV spectrum. We perform a time-resolved spectroscopy of the Gamma-ray Burst Monitor (GBM) data of long GRBs with significant GeV emission, using a model consisting of two blackbodies and a power law. We examine in detail the evolution of the spectral components and find that GRBs with high GeV emission (GRB 090902B and GRB 090926A) have a delayed onset of the power-law component in the GBM spectrum, which lingers at the later part of the prompt emission. This behavior mimics the flux evolution in the Large Area Telescope (LAT). In contrast, bright GBM GRBs with an order of magnitude lower GeV emission (GRB 100724B and GRB 091003) show a coupled variability of the total and the power-law flux. Further, by analyzing the data for a set of 17 GRBs, we find a strong correlation between the power-law fluence in the MeV and the LAT fluence (Pearson correlation: r = 0.88 and Spearman correlation: ρ = 0.81). We demonstrate that this correlation is not influenced by the correlation between the total and the power-law fluences at a confidence level of 2.3σ. We speculate the possible radiation mechanisms responsible for the correlation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

MAGNETICALLY CONTROLLED CIRCULATION ON HOT EXTRASOLAR PLANETS

Through the process of thermal ionization, intense stellar irradiation renders hot Jupiter atmospheres electrically conductive. Simultaneously, lateral variability in the irradiation drives the global circulation with peak wind speeds of the order of ∼km s{sup –1}. In turn, the interactions between the atmospheric flows and the background magnetic field give rise to Lorentz forces that can act to perturb the flow away from its purely hydrodynamical counterpart. Using analytical theory and numerical simulations, we show here that significant deviations away from axisymmetric circulation are unstable in presence of a non-negligible axisymmetric magnetic field. Specifically, our results suggest that dayside-to-nightside flows, often obtained within the context of three-dimensional circulation models, only exist on objects with anomalously low magnetic fields, while the majority of highly irradiated exoplanetary atmospheres are entirely dominated by zonal jets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Impact of heavy quark and quarkonium data on nuclear gluon PDFs

A clear understanding of nuclear parton distribution functions (nPDFs) plays a crucial role in the interpretation of collider data taken at the Relativistic Heavy Ion Collider, the Large Hadron Collider (LHC), and in the near future at the Electron-Ion Collider. Even with the recent inclusions of vector boson and light meson production data, the uncertainty of the gluon PDF remains substantial and limits the interpretation of heavy ion collision data. To obtain new constraints on the nuclear gluon PDF, we extend our recent nCTEQ15WZ+SIH analysis to inclusive quarkonium and open heavy-flavor meson production data from the LHC. This vast new data set covers a wide kinematic range and puts strong constraints on the nuclear gluon PDF down to x ≲ 10 -5 . The theoretical predictions for these data sets are obtained from a data-driven approach, where proton-proton data are used to determine effective scattering matrix elements. This approach is validated with detailed comparisons to existing next-to-leading order calculations in nonrelativistic QCD for quarkonia and in the general-mass variable-flavor-number scheme for the open heavy-flavored mesons. In addition, the uncertainties from the data-driven approach are determined using the Hessian method and accounted for in the PDF fits. This extension of our previous analyses represents an important step toward the next generation of PDFs not only by including new data sets, but also by exploring new methods for future analyses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Evaluation of Equivalent Battery Model Representations for Thermostatically Controlled Loads in Commercial Buildings

Models for thermostatically controlled loads in commercial buildings often include many parameters and variables compared to residential buildings. As such, it is beneficial to use reduced-order models to represent these resources. A classic example of such a model is the Virtual Battery or Equivalent Battery Model (EBM). In this paper, the typical EBM is extended to higher-order commercial Heating, Ventilation, and Air-conditioning (HVAC) models and adapted for electric water heaters. Finally, we compare the performance of EBMs with detailed thermal models using three classic optimization problems - energy maximization, energy minimization, and power reference tracking. Our results show that the EBM-constrained and detailed thermal model-constrained problems produce similar outcomes in terms of temperature, power, and total energy consumption.

commercial buildings↗
DOE OSTI2022

Simulating environmentally-sensitive tree recruitment in vegetation demographic models

Vegetation demographic models (VDMs) endeavor to predict how global forests will respond to climate change. This requires simulating which trees, if any, are able to recruit under changing environmental conditions. We present a new recruitment scheme for VDMs in which functional-type-specific recruitment rates are sensitive to light, soil moisture and the productivity of reproductive trees. We evaluate the scheme by predicting tree recruitment for four tropical tree functional types under varying meteorology and canopy structure at Barro Colorado Island, Panama. We compare predictions to those of a current VDM, quantitative observations and ecological expectations. We find that the scheme improves the magnitude and rank order of recruitment rates among functional types and captures recruitment limitations in response to variable understory light, soil moisture and precipitation regimes. Furthermore, our results indicate that adopting this framework will improve VDM capacity to predict functional-type-specific tree recruitment in response to climate change, thereby improving predictions of future forest distribution, composition and function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Experimental evaluations of the accuracy of 3D and 4D planning in robotic tracking stereotactic body radiotherapy for lung cancers

Purpose: Due to the complexity of 4D target tracking radiotherapy, the accuracy of this treatment strategy should be experimentally validated against established standard 3D technique. This work compared the accuracy of 3D and 4D dose calculations in respiration tracking stereotactic body radiotherapy (SBRT). Methods: Using the 4D planning module of the CyberKnife treatment planning system, treatment plans for a moving target and a static off-target cord structure were created on different four-dimensional computed tomography (4D-CT) datasets of a thorax phantom moving in different ranges. The 4D planning system used B-splines deformable image registrations (DIR) to accumulate dose distributions calculated on different breathing geometries, each corresponding to a static 3D-CT image of the 4D-CT dataset, onto a reference image to compose a 4D dose distribution. For each motion, 4D optimization was performed to generate a 4D treatment plan of the moving target. For comparison with standard 3D planning, each 4D plan was copied to the reference end-exhale images and a standard 3D dose calculation was followed. Treatment plans of the off-target structure were first obtained by standard 3D optimization on the end-exhale images. Subsequently, they were applied to recalculate the 4D dose distributions using DIRs. All dose distributions that were initially obtained using the ray-tracing algorithm with equivalent path-length heterogeneity correction (3D{sub EPL} and 4D{sub EPL}) were recalculated by a Monte Carlo algorithm (3D{sub MC} and 4D{sub MC}) to further investigate the effects of dose calculation algorithms. The calculated 3D{sub EPL}, 3D{sub MC}, 4D{sub EPL}, and 4D{sub MC} dose distributions were compared to measurements by Gafchromic EBT2 films in the axial and coronal planes of the moving target object, and the coronal plane for the static off-target object based on the {gamma} metric at 5%/3mm criteria ({gamma}{sub 5%/3mm}). Treatment plans were considered acceptable if the percentage of pixels passing {gamma}{sub 5%/3mm} (P{sub {gamma}<1}) {>=} 90%. Results: The averaged P{sub {gamma}<1} values of the 3D{sub EPL}, 3D{sub MC}, 4D{sub EPL}, and 4D{sub MC} dose calculation methods for the moving target plans are 95%, 95%, 94%, and 95% for reproducible motion, and 95%, 96%, 94%, and 93% for nonreproducible motion during actual treatment delivery. The overall measured target dose distributions are in better agreement with the 3D{sub MC} dose distributions than the 4D{sub MC} dose distributions. Conversely, measured dose distributions agree much better with the 4D{sub EPL/MC} than the 3D{sub EPL/MC} dose distributions in the static off-target structure, resulting in higher P{sub {gamma}<1} values with 4D{sub EPL/MC} (91%) vs 3D{sub EPL} (24%) and 3D{sub MC} (25%). Systematic changes of target motion reduced the averaged P{sub {gamma}<1} to 47% and 53% for 4D{sub EPL} and 4D{sub MC} dose calculations, and 22% for 3D{sub EPL/MC} dose calculations in the off-target films. Conclusions: In robotic tracking SBRT, 4D treatment planning was found to yield better prediction of the dose distributions in the off-target structure, but not necessarily in the moving target, compared to standard 3D treatment planning, for reproducible and nonreproducible target motion. It is important to ensure on a patient-by-patient basis that the cumulative uncertainty associated with the 4D-CT artifacts, deformable image registration, and motion variability is significantly smaller than the cumulative uncertainty occurred in standard 3D planning in order to make 4D planning a justified option.

60 APPLIED LIFE SCIENCES↗