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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

A Comparative Study of Simulated and Measured Main Landing Gear Noise for Large Civil Transports

Computational results for the NASA 26%-scale model of a six-wheel main landing gear with and without a toboggan-shaped noise reduction fairing are presented. The model is a high-fidelity representation of a Boeing 777-200 aircraft main landing gear. A lattice Boltzmann method was used to simulate the unsteady flow around the model in isolation. The computations were conducted in free-air at a Mach number of 0.17, matching a recent acoustic test of the same gear model in the Virginia Tech Stability Wind Tunnel in its anechoic configuration. Results obtained on a set of grids with successively finer spatial resolution demonstrate the challenge in resolving/capturing the flow field for the smaller components of the gear and their associated interactions, and the resulting effects on the high-frequency segment of the farfield noise spectrum. Farfield noise spectra were computed based on an FWH integral approach, with simulated pressures on the model solid surfaces or flow-field data extracted on a set of permeable surfaces enclosing the model as input. Comparison of these spectra with microphone array measurements obtained in the tunnel indicated that, for the present complex gear model, the permeable surfaces provide a more accurate representation of farfield noise, suggesting that volumetric effects are not negligible. The present study also demonstrates that good agreement between simulated and measured farfield noise can be achieved if consistent post-processing is applied to both physical and synthetic pressure records at array microphone locations.

Konig, Benedikt↗
DOE OSTI2020

Transport Simulations on Scanning Transmission Electron Microscope Images of Nanoporous Shale

Digital rock physics is an often-mentioned approach to better understand and model transport processes occurring in tight nanoporous media including the organic and inorganic matrix of shale. Workflows integrating nanometer-scale image data and pore-scale simulations are relatively undeveloped, however. In this paper, a workflow is demonstrated progressing from sample acquisition and preparation, to image acquisition by Scanning Transmission Electron Microscopy (STEM) tomography, to volumetric reconstruction to pore-space discretization to numerical simulation of pore-scale transport. Key aspects of the workflow include (i) STEM tomography in high angle annular dark field (HAADF) mode to image three-dimensional pore networks in µm-sized samples with nanometer resolution and (ii) lattice Boltzmann method (LBM) simulations to describe gas flow in slip, transitional, and Knudsen diffusion regimes. It is shown that STEM tomography with nanoscale resolution yields excellent representation of the size and connectivity of organic nanopore networks. In turn, pore-scale simulation on such networks contributes to understanding of transport and storage properties of nanoporous shale. Interestingly, flow occurs primarily along pore networks with pore dimensions on the order of tens of nanometers. Smaller pores do not form percolating pathways in the sample volume imaged. Apparent gas permeability in the range of 10−19 to 10−16 m2 is computed.

42 ENGINEERING↗
DOE OSTI2021

Comparison of heavy-ion transport simulations: Mean-field dynamics in a box

Within the transport model evaluation project (TMEP) of simulations for heavy-ion collisions, the mean-field response is examined here. Specifically, zero-sound propagation is considered for neutron-proton symmetric matter enclosed in a periodic box, at zero temperature and around normal density. The results of several transport codes belonging to two families (BUU-like and QMD-like) are compared among each other and to exact calculations. For BUU-like codes, employing the test particle method, the results depend on the combination of the number of test particles and the spread of the profile functions that weight integration over space. These parameters can be properly adapted to give a good reproduction of the analytical zero-sound features. QMD-like codes, using molecular dynamics methods, are characterized by large damping effects, attributable to the fluctuations inherent in their phase-space representation. Moreover, for a given nuclear effective interaction, they generally lead to slower density oscillations, as compared to BUU-like codes. The latter problem is mitigated in the more recent lattice formulation of some of the QMD codes. Furthermore, the significance of these results for the description of real heavy-ion collisions is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Quantum work of an optical lattice

A classic example of a quantum quench concerns the release of an interacting Bose gas from an optical lattice. The local properties of quenches such as this have been extensively studied; however, the global properties of these nonequilibrium quantum systems have received far less attention. Here we study several aspects of global nonequilibrium behavior by calculating the amount of work done by the quench as measured through the work distribution function. Using Bethe ansatz techniques, we determine the Loschmidt amplitude and work distribution function of the Lieb-Liniger gas after it is released from an optical lattice. We find the average work and its universal edge exponents from which we determine the long-time decay of the Loschmidt echo and highlight striking differences caused by the interactions as well as changes in the geometry of the system. We extend our calculation to the attractive regime of the model and show that the system exhibits properties similar to the super-Tonks-Girardeau gas. Lastly, we examine the prominent role played by bound states in the work distribution and show that, with low probability, they allow for work to be extracted from the quench.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Lattice regularization of reduced Kähler-Dirac fermions and connections to chiral fermions

We show how a path integral for reduced Kähler-Dirac fermions suffers from a phase ambiguity associated with the fermion measure that is an analog of the measure problem seen for chiral fermions. However, unlike the case of chiral symmetry, a doubler free lattice action exists which is invariant under the corresponding onsite symmetry. This allows for a clear diagnosis and solution to the problem using mirror fermions resulting in a unique gauge invariant measure. By introducing an appropriate set of Yukawa interactions which are consistent with ’t Hooft anomaly cancellation we conjecture the mirrors can be decoupled from low energy physics. Moreover, the minimal such Kähler-Dirac mirror model yields a light sector which corresponds, in the flat space continuum limit, to the Pati-Salam GUT model.

Physics↗
NASA NTRS2019

Measured and Simulated Acoustic Signature of a Full-Scale Aircraft with Airframe Noise Reduction Technology Installed

Microphone phased-array and pole-mounted microphone data gathered during the NASA Acoustics Research Measurements flight tests were used to benchmark results from companion full-scale aeroacoustics simulations. Conducted with the lattice Boltzmann solver PowerFLOW®, the simulations predicted the acoustic behavior of various tested aircraft configurations. Emphasis was placed on those flown during the third flight test - a Fowler flap-equipped Gulfstream G-III with and without noise abatement technology on the main landing gear. Direct comparisons between experimental and synthetic microphone phasedarray data were achieved by applying the same processing and deconvolution technique to both sets of data. To extend the validation of the computations to the metric used for noise certification, the Effective Perceived Noise Level, a high-fidelity digital model of the nose landing gear, which was excluded from earlier computations, was developed and integrated into the G-III aircraft geometry. The acoustic study presented here demonstrates that the simulated beamform maps and corresponding integrated farfield spectra accurately predict the locations and strengths of the prominent airframe noise sources present on the G-III aircraft.

Khorrami, Mehdi R.↗
DOE OSTI2022

Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning

Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are often dependent, struggle to scale to complex materials in many state-of-the-art disciplines such as the design of high entropy alloys or multi-component catalysts. To address this issue, we adapt sampling tools built upon machine learning-based generative modeling to the materials space by transforming them into the semi-grand canonical ensemble. Furthermore, we show that the resulting models are transferable across wide ranges of thermodynamic conditions and can be implemented with any internal energy model U, allowing integration into many existing materials workflows. We demonstrate the applicability of this approach to the simulation of benchmark systems (AgPd, CuAu) that exhibit diverse thermodynamic behavior in their phase diagrams. Finally, we discuss remaining challenges in model development and promising research directions for future improvements.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Recent Measurement of Flavor Asymmetry of Antiquarks in the Proton by Drell–Yan Experiment SeaQuest at Fermilab

A measurement of the flavor asymmetry of the antiquarks ($\bar{d}$ and $\bar{u}$) in the proton is described in this thesis. The proton consists of three valence quarks, sea quarks, and gluons. Antiquarks in the proton are sea quarks. They are generated from the gluon splitting: g → q + $\bar{q}$. According to QCD (Quantum Chromodynamics), the gluon splitting is independent of quark flavor. It suggests that the amounts of $\bar{d}$ and $\bar{u}$ should be the same in the proton. However, the NMC experiment at CERN found that the amount of $\bar{d}$ is larger than that of $\bar{u}$ in the proton using the deep inelastic scattering in 1991. This result is obtained for $\bar{d}$ and $\bar{u}$ integrated over Bjorken x. Bjorken x is the fraction of the momentum of the parton to that of the proton. The NA51 experiment (x ~ 0.2) at CERN and E866/NuSea experiment (0.015 < x < 0.35) at Fermilab measured the flavor asymmetry of the antiquarks ($\bar{d}$/$\bar{u}$) in the proton as a function of x using Drell–Yan process. The experiments reported that the flavor symmetry is broken over all measured x values. Understanding the flavor asymmetry of the antiquarks in the proton is a challenge of the QCD. The theo- retical investigation from the first principle of QCD such as lattice QCD calculation is important. In addition, the QCD effective models and hadron models such as the meson cloud model can also be tested with the flavor asymmetry of antiquarks. From the experimental side, it is important to measure with higher accuracy and in a wider x range. The SeaQuest (E906) experiment measures $\bar{d}$/$\bar{u}$ at large x (0.15 < x < 0.45) accurately to understand its behavior. The SeaQuest experiment is a Drell–Yan experiment at Fermi National Accelerator Laboratory (Fermilab). In the Drell–Yan process of proton-proton reaction, an antiquark in a proton and a quark in another proton annihilate and create a virtual photon, which then decays into a muon pair (q$\bar{q}$ → γ* → µ + µ - ). The SeaQuest experiment uses a 120 GeV proton beam extracted from Fermilab’s Main Injector. The proton beam interacts with hydrogen and deuterium targets. The SeaQuest spectrometer detects the muon pairs from the Drell–Yan process. The $\bar{d}$/$\bar{u}$ ratio at 0.1 < x < 0.58 is extracted from the number of detected Drell–Yan muon pairs. After the detector construction, commissioning run and detector upgrade, the SeaQuest experiment started the physics data acquisition from 2013. We finished so far three periods of physics data acquisition. The fourth period is in progress. The detector construction, detector performance evaluation, data taking and data analysis for the flavor asymmetry of the antiquarks $\bar{d}$/$\bar{u}$ in the proton are my contribution to SeaQuest. The cross section ratio of Drell–Yan process in p- p and p-d reactions is obtained from dimuon yields. In the experiment with high beam intensity, it is important to control the tracking efficiency of charged particles through the magnetic spectrometer. The tracking efficiency depends on the chamber occupancy, and the appropriate method for the correction is important. The chamber occupancy is the number of hits in drift chambers. A new method of the correction for the tracking efficiency is developed based on the occupancy, and applied to the data. This method reflects the real response of the drift chambers. Therefore, the systematic error is well controlled by this method. The flavor asymmetry of antiquarks is obtained at 0.1 < x < 0.58. At 0.1 < x < 0.45, the result is $\bar{d}$/$\bar{u}$ > 1. The result at 0.1 < x < 0.24 agrees with the E866 result. The result at x > 0.24, however, disagrees with the E866 result. The result at 0.45 < x < 0 the statistical errors. u¯ results extracted from experiments are used to investigate the validity of the theoretical models. The present experimental result provides the data points in wide x region. It is useful for understanding the proton structure in the light of QCD and effective hadron models. The present result has a practical application as well. Antiquark distributions are important as inputs to simulations of hadron reactions such as W± production in various experiments. The new knowledge on antiquark distributions helps to improve the precision of the simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Machine learning surrogate for charged particle beam dynamics with space charge based on a recurrent neural network with aleatoric uncertainty

In this work, we develop a machine learning (ML) model with aleatoric uncertainty for the low energy beam transport (LEBT) region of the LANSCE linear accelerator in which we model the transport of a space-charge-dominated 750 keV proton beam through a lattice of 22 quadrupole magnets. Our ML model is developed based on data generated by a Kapchinsky–Vladimirsky (KV) envelope model of beam transport. We show that a recurrent neural network can be used as a dynamical surrogate model for fast prediction of the LEBT beam envelope. Furthermore, we endow the model with the prediction of aleatoric uncertainty and compare three different approaches. We demonstrate that the ML-based uncertainty quantification models are well calibrated and produce good estimates of the regions where the model is less certain about its predictions. This ML framework is a necessary step in the development of a real-time virtual diagnostic tool with uncertainty quantification that can be integrated into more complex downstream tasks (e.g., adaptive control or learning flexible control policies via reinforcement learning) for improved efficiency in beam operations. In future work, we plan to expand on this preliminary study by considering more realistic envelope models that include longitudinal momentum spread and dispersive effects in bending magnets, as well as particle tracking codes with 3D space charge (such as and ). Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Spontaneous Lithiation of Binary Oxides during Epitaxial Growth on LiCoO 2

Epitaxial growth is a powerful tool for synthesizing heterostructures and integrating multiple functionalities. Interfacial mixing can readily occur at temperatures required for complete film crystallization and can significantly modify the properties of layered structures, particularly for those containing energy storage materials with smaller cations. Here we show a two-step sequence involving the growth of an epitaxial LiCoO 2 cathode layer followed by the deposition of a binary transition metal oxide (WO 3 , TiO 2 , and others) in which controlled lithiation of the binary oxide occurs. Orientation-controlled epitaxial synthesis of the model solid-state-electrolyte Li 2 WO 4 and model anode material Li 4 Ti 5 O 12 occurs as WO 3 and TiO 2 nucleate their respective host lattices and attract Li ions from the underlying cathode. The cathode layer readily provides a tunable amount of Li ions for the controlled lithiation of the subsequent layer. We demonstrate that this approach can be used for energy materials discovery and exploring different combinations of epitaxial interfaces that can serve as well-defined model systems for mechanistic studies of energy storage and conversion processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Micron-scale measurements of low anisotropic strain response of local $T_c$ in Sr$_2$RuO$_4$

Strontium ruthenate (Sr$_2$RuO$_4$) is a multiband superconductor that displays evidence of topological superconductivity, although a model of the order parameter that is consistent with all experiments remains elusive. We integrated a piezoelectric-based strain apparatus with a scanning superconducting quantum interference device (SQUID) microscope to map the diamagnetic response of single-crystal Sr$_2$RuO$_4$ as a function of temperature, uniaxial pressure, and position with micron-scale spatial resolution. We thereby obtained local measurements of the superconducting transition temperature $T_c$ vs. anisotropic strain $\epsilon$ with sufficient sensitivity for comparison to theoretical models that assume a uniform $p_x\pm ip_y$ order parameter. We found that $T_c$ varies with position and that the locally measured $T_c$ vs. $\epsilon$ curves are quadratic ($T_c\propto\epsilon^2$), as allowed by the C$_4$ symmetry of the crystal lattice. We did not observe the low-strain linear cusp ($T_c\propto \left| \epsilon \right|$) that would be expected for a two-component order parameter such as $p_x\pm ip_y$. Lastly, these results provide new input for models of the order parameter of Sr$_2$RuO$_4$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Artificial-Intelligence Aided Design and Synthesis of Novel Layered 2D Multi-Principal Element Materials for Energy Storage (Final Report)

This DOE-EPSCoR project aimed to predict, synthesize, and characterize novel layered two-dimensional (2D) high-entropy materials (HEMs). These 2D-HEMs, composed of multiple principal elements in nearly equal concentrations, are distinct from traditional 2D materials (typically containing two or three elements) and conventional alloys (dominated by a single primary element with minor secondary additions). Their unique structural and compositional features enable significant lattice strain accommodation, resulting in enhanced electrode performance and potential applications in catalysis, hydrogen storage, sensing, quantum information technologies, and flexible electronics. The research focused on addressing four fundamental questions: (i) What combinations of elements can form stable and synthesizable 2D-HEMs? (ii) What mechanisms drive the stability and synthesizability of crystalline single-phase 2D-HEMs? (iii) How do local chemical disorder and defects influence the macroscopic electronic and mechanical properties? and (iv) What charge storage mechanisms are active in selectively synthesized 2D-HEMs for battery and supercapacitor electrode applications? To achieve these goals, the project employed an integrated theory-experiment approach, incorporating high-throughput first-principles calculations, theoretical modeling, data mining, experimental synthesis, and advanced characterization techniques. The advanced computing resources and state-of-the-art experimental characterization facilities at Oak Ridge National Laboratory (ORNL) were leveraged through collaboration. Beyond scientific advancements, the project contributed to workforce development. Two postdoctoral researchers and three graduate students at the University of Maine were trained through co-advising by ORNL scientists and collaborative interactions, strengthening their expertise in cutting-edge materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Directing Matter: Toward Atomic-Scale 3D Nanofabrication

Here we report that enabling memristive, neuromorphic, and quantum based computing as well as efficient mainstream energy storage and conversion technologies requires next generation of materials customized at the atomic scale. This requires full control of atomic arrangement and bonding in three dimensions. The last two decades witnessed substantial industrial, academic, and government research efforts directed towards this goal through various lithographies and scanning probe based methods. These technologies emphasize 2D surface structures, with some limited 3D capability. Recently, a range of focused electron and ion based methods have demonstrated compelling alternative pathways to achieving atomically precise manufacturing of 3D structures in solids, liquids, and at interfaces. Electron and ion microscopies offer a platform that can simultaneously observe dynamic and static structures at the nano and atomic scales, and also induce structural rearrangements and chemical transformation. The addition of predictive modeling or rapid image analytics and feedback enables guiding these in a controlled manner. Here, we review the recent results that used focused electron and ion beams to create free-standing nanoscale 3D structures, radiolysis and the fabrication potential with liquid precursors, epitaxial crystallization of amorphous oxides with atomic layer precision, as well as visualization and control of individual dopant motion within a 3D crystal lattice. These works lay the foundation for new approaches to directing nanoscale level architectures and offer a potential roadmap to full 3D atomic control in materials. Lastly, in this perspective we lay out the gaps that currently constrain the processing range of these platforms, reflect on indirect requirements, such as the integration of large scale data analysis with theory, and discuss future prospects of these technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Topological Green’s Function Zeros in an Exactly Solved Model and Beyond

The interplay of topological electronic band structures and strong interparticle interactions provides a promising path towards the constructive design of robust, long-range entangled many-body systems. As a prototype for such systems, we here study an exactly integrable, local model for a fractionalized topological insulator. Using a controlled perturbation theory about this limit, we demonstrate the existence of topological bands of zeros in the exact fermionic Green’s function and show that in this model they do affect the topological invariant of the system, but not the quantized transport response. Close to (but prior to) the Higgs transition signaling the breakdown of fractionalization, the topological bands of zeros acquire a finite “lifetime.” We also discuss the appearance of edge states and edge zeros at real space domain walls separating different phases of the system. This model provides a fertile ground for controlled studies of the phenomenology of Green’s function zeros and the underlying exactly solvable lattice gauge theory illustrates the synergetic cross pollination between solid-state theory, high-energy physics, and quantum information science.

Bollmann, Steffen↗
DOE OSTI2015

A Client/Server Architecture for Supporting Science Data Using EPICS Version 4

The Phase 1 grant that serves as a precursor to this proposal, prototyped complex storage techniques for high speed structured data that is being produced in accelerator diagnostics and beam line experiments. It demonstrates the technologies that can be used to archive and retrieve complex data structures and provide the performance required by our new accelerators, instrumentations, and detectors. Phase 2 is proposed to develop a high-performance platform for data acquisition and analysis to provide physicists and operators a better understanding of the beam dynamics. This proposal includes developing a platform for reading 109 MHz data at 10 KHz rates through a multicore front end processor, archiving the data to an archive repository that is then indexed for fast retrieval. The data is then retrieved from this data archive, integrated with the scalar data, to provide data sets to client applications for analysis, use in feedback, and to aid in identifying problem with the instrumentation, plant, beam steering, or model. This development is built on EPICS version 4 , which is being successfully deployed to implement physics applications. Through prior SBIR grants, EPICS version 4 has a solid communication protocol for middle layer services (PVAccess), structured data representation and methods for efficient transportation and access (PVData), an operational hierarchical record environment (JAVA IOC), and prototypes for standard structured data (Normative Types). This work was further developed through project funding to successfully deploy the first service based physics application environment with demonstrated services that provide arbitrary object views, save sets, model, lattice, and unit conversion. Thin client physics applications have been developed in Python that implement quad centering, orbit display, bump control, and slow orbit feedback. This service based architecture has provided a very modular and robust environment that enables commissioning teams to rapidly develop and deploy small scripts that build on powerful services. These services are all built on relational database data stores and scalar data. The work proposed herein, builds on these previous successes to provide data acquisition of high speed data for online analysis clients.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations

Traditional Kinetic Monte Carlo (KMC) approaches, rooted in Gillespie’s stochastic simulation algorithm, become computationally demanding in systems with a large range of timescales. The goal of this work is to propose and study new adaptive lattice-KMC time integration strategies for spatially non-uniform systems. To that end, two novel adaptive tau-leaping methods and their corresponding time integration strategies are developed based on the idea of the “n-fold” direct KMC method. These strategies allow for the simultaneous execution of multiple reactions, advancing time by adaptively selected coarse increments. We present numerical experiments comparing the proposed methods with existing approaches in a catalytic surface kinetics application involving ammonia decomposition.

Bimolecular reactions↗
DOE OSTI2020

Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble

Finite temperature auxiliary field-based quantum Monte Carlo methods, including determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates such as superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi–Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe that our novel use of HS-transformed operators to implement algorithms originally derived for non-interacting systems will motivate the development of a variety of other methods and anticipate that our technique will enable direct performance comparisons against other many-body approaches formulated in the canonical ensemble.

Shen, Tong (ORCID:0000000206292468)↗