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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Non-equilibrium Dynamics of the Quark Gluon Plasma (Final Report)

During this funding period I continued my work on far-from-equilibrium formulations of hydrodynamics and bottomonium suppression in the quark-gluon plasma. I published 23 peer-reviewed articles and 9 proceedings contributions. The publications produced during this period have thus far received 705 citations. I delivered 22 talks, seminars, and colloquia about my work, most of which were invited. In addition to the work on hydrodynamics and heavy quarkonia, I also worked on high-order perturbative calculations of N=4 supersymmetric Yang-Mills thermodynamics and contributed to the efforts of the MUSES collaboration whose focus is developing a modular equation-of-state framework for use in modeling neutron stars and neutron star mergers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Frontiers in Magnetic Materials

Magnetism is crucial to many modern technologies, a driver for condensed matter physics research and one of the most remarkable and diverse properties of matter. We propose to develop understanding of novel magnetism and magnetic related behavior in materials and use this to accelerate the discovery of forefront magnetic materials. The approach is via the connection of magnetic properties to specific structures and materials. Topics that will be addressed are (1) Metallic magnetic materials with unusually low carrier concentrations and/or moments (2) Magnetism arising from unusual chemistry including 4d and 5d magnetism and (3) Materials with strong spin-fluctuations, which can lead to quantum criticality, spin-fluctuation induced superconductivity and other novel quantum behavior. These topics overlap, for example, the 4d ruthenates include ferromagnets (perovskite SrRuO 3 ), extremely high ordering temperature antiferromagnets (honeycomb lattice SrRu 2 O 6 ) and well as quantum materials with strong spin fluctuations (layered perovskite Sr 2 RuO 4 and Sr 3 Ru 2 O 7 ). We will use of density calculations to connect magnetic properties with chemistry and structure and employ phenomenological theories to extend these results to properties that are not directly given by direct first principles methods and we will conduct tests to explore the limitations of density functional approximations and new functionals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Advanced System Thermal Fluids Solver Development for SAM

This work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key is the implementation of a high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. Leveraging the existing capabilities of the SAM code, significant code coverages were established in the finite volume method code. This in turn allows for a suite of test problems with different problem sizes and levels of complexity to be used to quantify the performance improvement of the finite volume method code. As evidently shown in this study, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE for the wide range of selected problems. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. In addition, for a complex reactor model, transient simulation was performed using the finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development. In this work, short-term priority development and testing items were identified, and long-term code adoption and integration plans were made for the eventual deployment of the finite volume method in the SAM code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Construction of approximate invariants for non-integrable Hamiltonian systems

We present a method to construct high-order polynomial approximate invariants (AI) for non integrable Hamiltonian dynamical systems, and apply it to a modern ring-based particle accelerator. Taking advantage of a special property of one-turn transformation maps in the form of a square matrix, AIs can be constructed order-by-order iteratively. Evaluating AI with simulation data, we observe that AI’s fluctuation is actually a measure of chaos. Through minimizing the fluctuations, the stable region of long-term motions, i.e., the dynamic aperture of the accelerator, could be enlarged.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Addendum to SAND2023-09604 Xyce lumped-element transmission line model verification to support Empire-Cable cable SGEMP analyses

This report supplements the Verification of Empire-Cable SAND report by expanding on the use of Xyce to simulate the coupling to a transmission line cable model. While Empire-Cable solves its governing equations on a high-order, finite-element mesh with an an implicit-in-time formulation, Xyce must use a first order graph for the circuit and explicit-in-time approach to be compatible with non-linear electrical device models. Thus, given the different solution methodologies in Xyce as compared to Empire-Cable, the convergence rates are expected to be different but the overall quality of the solution should be the same. The original four canonical problems studied in the Empire-Cable verification report are replicated here running in Xyce using transmission line modeling parameters from the verification report. Overall, agreement between the codes is excellent with Xyce’s convergence rates being limited mostly to first order due to the circuit network approximation of a transmission line being a first order approximation.

42 ENGINEERING↗
DOE OSTI2025

Two-Dimensional Silk Crystal Films as Matrix Layer for High-Performance Microelectronics

This study explores a bio-inspired approach for memristive devices by combining Keggin-type polyoxometalates (POMs)-[SiW 12 O 40 ] 4 (POM-T) and [PW 12 O 40 ] 3 (POM-P), with silk fibroin (SF) to create 2D SF–POM layers on highly ordered pyrolytic graphite (HOPG) as resistive switching layers for memristors. We propose that the ordered SF layer template 0D POMs facilitate the formation of conductive filaments, thereby enhancing the variability of the manufactured memristors. AFM analysis revealed that both SF and SF–POM layers shared similar morphologies, while SF–POM–T formed larger aggregates, likely due to the stronger acidity of POM-T, which probably caused SF to aggregate and alter its secondary structure. Scanning Kelvin probe microscopy (SKPM) revealed that POMs reduced the contact potential difference of HOPG, resulting in lower work functions. Compared to an SF device, the SF–POM–P device showed improved memristive behavior, with a larger current gap and good repeatability over multiple sweeps; whereas the SF–POM–T device did not exhibit memristor activity, likely due to acidity-induced disruption of the SF template’s order and CF formation. More importantly, SF–POM–P devices also demonstrated programmable memristive states. Finally, combining simulation-driven memristor modeling, we showcase a co-design workflow for advancing bioinspired memristors through new materials design, synthesis, and device modeling and development.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Automated, high-accuracy classification of textured microstructures using a convolutional neural network

Crystallographic texture is an important descriptor of material properties but requires time-intensive electron backscatter diffraction (EBSD) for identifying grain orientations. While some metrics such as grain size or grain aspect ratio can distinguish textured microstructures from untextured microstructures after significant grain growth, such morphological differences are not always visually observable. This paper explores the use of deep learning to classify experimentally measured textured microstructures without knowledge of crystallographic orientation. A deep convolutional neural network is used to extract high-order morphological features from binary images to distinguish textured microstructures from untextured microstructures. The convolutional neural network results are compared with a statistical Kolmogorov–Smirnov tests with traditional morphological metrics for describing microstructures. Results show that the convolutional neural network achieves a significantly improved classification accuracy, particularly at early stages of grain growth, highlighting the capability of deep learning to identify the subtle morphological patterns resulting from texture. The results demonstrate the potential of a convolutional neural network as a tool for reliable and automated microstructure classification with minimal preprocessing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The inviscid incompressible limit of Kelvin–Helmholtz instability for plasmas

The Kelvin–Helmholtz Instability (KHI) is an interface instability that develops between two fluids or plasmas flowing with a common shear layer. KHI occurs in astrophysical jets, solar atmosphere, solar flows, cometary tails, planetary magnetospheres. Two applications of interest, encompassing both space and fusion applications, drive this study: KHI formation at the outer flanks of the Earth’s magnetosphere and KHI growth from non-uniform laser heating in magnetized direct-drive implosion experiments. Here, we study 2D KHI with or without a magnetic field parallel to the flow. We use both the GAMERA code, which solves the compressible Euler equations, and the STRATOSPEC code, which solves the Navier-Stokes equations under the Boussinesq approximation, coupled with the magnetic field dynamics. GAMERA is a global three-dimensional MHD code with high-order reconstruction in arbitrary nonorthogonal curvilinear coordinates, which is developed for a large range of astrophysical applications. STRATOSPEC is a three-dimensional pseudo-spectral code with an accuracy of infinite order (no numerical diffusion). Magnetized KHI is a canonical case for benchmarking hydrocode simulations with extended MHD options. An objective is to assess whether or not, and under which conditions, the incompressibility hypothesis allows to describe a dynamic compressible system. For comparing both codes, we reach the inviscid incompressible regime, by decreasing the Mach number in GAMERA, and viscosity and diffusion in STRATOSPEC. Here, we specifically investigate both single-mode and multi-mode initial perturbations, either with or without magnetic field parallel to the flow. The method relies on comparisons of the density fields, 1D profiles of physical quantities averaged along the flow direction, and scale-by-scale spectral densities. We also address the triggering, formation and damping of filamentary structures under varying Mach number or Atwood number, with or without a parallel magnetic field. Comparisons show very satisfactory results between the two codes. The vortices dynamics is well reproduced, along with the breaking or damping of small-scale structures. We end with the extraction of growth rates of magnetized KHI from the compressible regime to the incompressible limit in the linear regime assessing the effects of compressibility under increasing magnetic field. The observed differences between the two codes are explained either from diffusion or non-Boussinesq effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Editorial: Wood Development and Physiology in a Changing Climate

Wood of forest trees is a renewable, sustainable and easily workable material and has been widely used in construction, paper making, furniture, and as a feedstock for biofuels. Wood formation is the result of a highly ordered and finely regulated process. Secondary xylem (wood) and phloem are the inner and outer derivative products of the vascular cambium, respectively. Xylem is mainly composed of dead cells with thickened cell walls rich in cellulose, hemicelluloses, and lignin, which are responsible for providing mechanical support and conducting water and minerals for the trees. Phloem transports photoassimilates and signaling molecules, including phytohormones and peptides. Wood structure varies greatly between, and within, tree species. A thorough understanding of developmental processes and metabolic pathways during wood formation would provide a basis for improving wood biomass and modifying properties in forest trees.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

ZnO-Au Hybrid Metamaterial Thin Films with Tunable Optical Properties

ZnO-Au nanocomposite thin films have been previously reported as hybrid metamaterials with unique optical properties such as plasmonic resonance properties and hyperbolic behaviors. In this study, Au composition in the ZnO-Au nanocomposites has been effectively tuned by target composition variation and thus resulted in microstructure and optical property tuning. Specifically, all the ZnO-Au nanocomposite thin films grown through the pulsed laser deposition (PLD) method show obvious vertically aligned nanocomposite (VAN) structure with the Au nanopillars embedded in the ZnO matrix. Moreover, the average diameter of Au nanopillars increases as Au concentration increases, which also leads to the redshifts in the surface plasmon resonance (SPR) wavelength and changes in the hyperbolic behaviors of the films. As a whole, this work discusses how strain-driven tuning of optical properties and microstructure resulted through a novel Au concentration variation approach which has not been previously attempted in the ZnO-Au thin film system. These highly ordered films present great promise in the areas of sensing, waveguides, and nanophotonics to name a few.

Bhatt, Nirali A.↗
DOE OSTI2021

Revising the Role of Cortical Cytoskeleton during Secretion: Actin and Myosin XI Function in Vesicle Tethering

In plants, secretion of cell wall components and membrane proteins plays a fundamental role in growth and development as well as survival in diverse environments. Exocytosis, as the last step of the secretory trafficking pathway, is a highly ordered and precisely controlled process involving tethering, docking, and fusion of vesicles at the plasma membrane (PM) for cargo delivery. Although the exocytic process and machinery are well characterized in yeast and animal models, the molecular players and specific molecular events that underpin late stages of exocytosis in plant cells remain largely unknown. Here, by using the delivery of functional, fluorescent-tagged cellulose synthase (CESA) complexes (CSCs) to the PM as a model system for secretion, as well as single-particle tracking in living cells, we describe a quantitative approach for measuring the frequency of vesicle tethering events. Genetic and pharmacological inhibition of cytoskeletal function, reveal that the initial vesicle tethering step of exocytosis is dependent on actin and myosin XI. In contrast, treatments with the microtubule inhibitor, oryzalin, did not significantly affect vesicle tethering or fusion during CSC exocytosis but caused a minor increase in transient or aborted tethering events. With data from this new quantitative approach and improved spatiotemporal resolution of single particle events during secretion, we generate a revised model for the role of the cortical cytoskeleton in CSC trafficking.

Zhang, Weiwei↗
DOE OSTI2020

The Influence of Disorder in the Synthesis, Characterization and Applications of a Modifiable Two-Dimensional Covalent Organic Framework

Two-dimensional covalent organic frameworks (2D-COFs) have been of increasing interest in the past decade due to their porous structures that ideally can be highly ordered. One of the most common routes to these polymers relies on Schiff-base chemistry, i.e., the condensation reaction between a carbonyl and an amine. In this report, we elaborate on the condensation of 3,6-dibromobenzene-1,2,4,5-tetraamine with hexaketocyclohexane (HKH) and the subsequent carbonylation of the resulting COF, along with the possibility that the condensation reaction on HKH can result in a trans configuration resulting in the formation of a disordered 2D-COF. This strategy enables modification of COFs via bromine substitution reactions to place functional groups within the pores of the materials. Ion-sieving measurements using membranes from this COF, reaction of small molecules with unreacted keto groups along with modeling studies indicate disorder in the COF polymerization process. We also present a Monte Carlo simulation that demonstrates the influence of even small amounts of disorder upon both the 2D and 3D structure of the resulting COF.

carboxylated pores↗
DOE OSTI2020

Nearby Quintuple Systems κ Tucanae and ξ Scorpii

Architecture and parameters of two wide, nearby hierarchical systems containing five solar-type stars each, κ Tuc and ξ Sco, are studied. Using Gaia astrometry and photometry, masses are determined from visual orbits and isochrones, and effective temperatures from spectra or colors. Both systems are ∼2 Gyr old. Their spatial motion corresponds to a young disk but does not match any known kinematic group. Internal proper motions relative to the center of mass and radial velocities show that wide ∼8 kau outer pairs are bound. No correlation between orbit orientations in the inner subsystems is observed. All masses except one are confined to the narrow range from 0.8 to 1.5 solar. Strongly correlated masses and wide orbits can be explained if those systems formed by fragmentation in relative isolation and their components accreted gas from a common source, as expected in a hierarchical collapse. Young moving groups could be formed in similar environments, and many of them contain high-order hierarchies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Retention of Long-period Gas Giant Planets: Type II Migration Revisited

During their formation, emerging protoplanets tidally interact with their natal disks. Proto–gas giant planets, with Hill radii larger than the disk thickness, open gaps and quench gas flow in the vicinity of their orbits. It is usually assumed that their type II migration is coupled to the viscous evolution of the disk. Although this hypothesis provides an explanation for the origin of close-in planets, it also encounters a predicament on the retention of long-period orbits for most gas giant planets. Moreover, numerical simulations indicate that the planets' migrations are not solely determined by the viscous diffusion of their natal disk. In this work, we carry out a series of hydrodynamic simulations combined with analytic studies to examine the transition between different paradigms of type II migration. We find a range of planetary mass for which gas continues to flow through a severely depleted gap so that the surface density distribution in the disk region beyond the gap is maintained in a quasi-steady state. The associated gap profile modifies the location of corotation and Lindblad resonances. In the proximity of the planet's orbit, high-order Lindblad and corotation torque are weakened by the gas depletion in the gap, while low-order Lindblad torques near the gap walls preserve their magnitude. Consequently, the intrinsic surface density distribution of the disk delicately determines both the pace and direction of the planets' type II migration. We show that this effect might stall the inward migration of giant planets and preserve them in disk regions where the surface density is steep.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Natively Periodic Fast Multipole Method: Approximating the Optimal Green’s Function

The fast multipole method (FMM) obeys periodic boundary conditions "natively" if it uses a periodic Green's function for computing the multipole expansion in the interaction zone of each FMM oct-tree node. One can define the "optimal" Green's function for such a method that results in the numerical solution that converges to the equivalent particle-mesh (PM) solution in the limit of sufficiently high order of multipoles. A discrete functional equation for the optimal Green's function can be derived, but is not practically useful as methods for its solution are not known. Instead, this paper presents an approximation for the optimal Green's function that is accurate to better than 10 -3 in ${L}_{\mathrm{MAX}}$ norm and 10 -4 in L 2 norm for practically useful multipole counts. Such an approximately optimal Green's function offers a practical way for implementing the FMM with periodic boundary conditions natively, without the need to compute lattice sums or to rely on hybrid FMM-PM approaches.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

A Generative Model for Realistic Galaxy Cluster X-Ray Morphologies

Abstract The X-ray morphologies of clusters of galaxies display significant variations, reflecting their dynamical histories and the nonlinear dependence of X-ray emissivity on the density of the intracluster gas. Qualitative and quantitative assessments of X-ray morphology have long been considered a proxy for determining whether clusters are dynamically active or “relaxed.” Conversely, the use of circularly or elliptically symmetric models for cluster emission can be complicated by the variety of complex features realized in nature, spanning scales from megaparsecs down to the resolution limit of current X-ray observatories. In this work, we use mock X-ray images from simulated clusters from The Three Hundred project to define a basis set of cluster image features. We take advantage of the clusters’ approximate self-similarity to minimize the differences between images before encoding the remaining diversity through a distribution of high-order polynomial coefficients. Principal component analysis then provides an orthogonal basis for this distribution, corresponding to natural perturbations from an average model. This representation allows novel, realistically complex X-ray cluster images to be easily generated, and we provide code to do so. The approach provides a simple way to generate training data for cluster image analysis algorithms and could be straightforwardly adapted to generate clusters displaying specific types of features or selected by physical characteristics available in the original simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

thornado-hydro: A Discontinuous Galerkin Method for Supernova Hydrodynamics with Nuclear Equations of State

This paper describes algorithms for non-relativistic hydrodynamics in the toolkit for high-order neutrino radiation hydrodynamics (thornado), which is being developed for multiphysics simulations of core-collapse supernovae (CCSNe) and related problems with Runge–Kutta discontinuous Galerkin (RKDG) methods. More specifically, thornado employs a spectral type nodal collocation approximation, and we have extended limiters — a slope limiter to prevent non-physical oscillations and a bound-enforcing limiter to prevent non-physical states — from the standard RKDG framework to be able to accommodate a tabulated nuclear equation of state (EoS). To demonstrate the efficacy of the algorithms with a nuclear EoS, we first present numerical results from basic test problems in idealized settings in one and two spatial dimensions, employing Cartesian, spherical-polar, and cylindrical coordinates. Then, we apply the RKDG method to the problem of adiabatic collapse, shock formation, and shock propagation in spherical symmetry, initiated with a 15 M ⊙ progenitor. Herein, we find that the extended limiters improve the fidelity and robustness of the RKDG method in idealized settings. The bound-enforcing limiter improves robustness of the RKDG method in the adiabatic collapse application, while we find that slope limiting in characteristic fields is vulnerable to structures in the EoS — more specifically, in the phase transition from nuclei and nucleons to bulk nuclear matter. The success of these applications marks an important step toward applying RKDG methods to more realistic CCSN simulations with thornado in the future.

Nuclear astrophysics (1129)↗