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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Chiral matrix model of the semi-QGP in QCD

Previously, a matrix model of the region near the transition temperature, in the “semi”quark gluon plasma, was developed for the theory of SU(3) gluons without quarks. In this paper we develop a chiral matrix model applicable to QCD by including dynamical quarks with 2+1 flavors. This requires adding a nonet of scalar fields, with both parities, and coupling these to quarks through a Yukawa coupling, y. Treating the scalar fields in mean field approximation, the effective Lagrangian is computed by integrating out quarks to one loop order. As is standard, the potential for the scalar fields is chosen to be symmetric under the flavor symmetry of SU (3) L × SU(3) R × Z (3) A , except for a term linear in the current quark mass, m qk . In addition, at a nonzero temperature T it is necessary to add a new term, ~ m qk T 2 . The parameters of the gluon part of the matrix model are identical to those for the pure glue theory without quarks. The parameters in the chiral matrix model are fixed by the values, at zero temperature, of the pion decay constant and the masses of the pions, kaons, η , and η' . The temperature for the chiral crossover at T$χ$ = 155 MeV is determined by adjusting the Yukawa coupling y . We find reasonable agreement with the results of numerical simulations on the lattice for the pressure and related quantities. In the chiral limit, besides the divergence in the chiral susceptibility there is also a milder divergence in the susceptibility between the Polyakov loop and the chiral order parameter, with critical exponent β $-$ 1 . We compute derivatives with respect to a quark chemical potential to determine the susceptibilities for baryon number, the $χ$ 2n . Especially sensitive tests are provided by $χ$ 4 $-$ $χ$ 2 and by $χ$ 6 , which changes in sign about T$χ$ . In conclusion, the behavior of the susceptibilities in the chiral matrix model strongly suggests that as the temperature increases from T$χ$ , that the transition to deconfinement is significantly quicker than indicated by the measurements of the (renormalized) Polyakov loop on the lattice.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Three-dimensional grain mapping of open-cell metallic foam by integrating synthetic data with experimental data from high-energy X-ray diffraction microscopy

Highlights: • High-energy X-ray measurements are made for ligaments of an open-cell aluminum foam. • Grain centroids and orientations are measured using high-energy X-ray diffraction. • 3D grain map is virtually reconstructed by integrating measured and synthetic data. - Abstract: The complex mechanical response of open-cell foams depends strongly on the hierarchy of length scales inherent in them, from engineering-part scale to the ligament scale through the grain scale down to the crystal-lattice scale. A first step toward understanding and predicting the coordinated mechanical response across length scales requires characterizing the open-cell foam structure in three dimensions at relevant scales. Here, we present an initial attempt to digitally represent a physically-realized aluminum alloy foam in terms of both its geometry/topology as well as its underlying crystallographic orientations by integrating several advanced techniques. Specifically, we use a combination of X-ray computed tomography and X-ray diffraction microscopy in conjunction with synthetic grain mapping. Experimental investigation of the foam shows relatively large grain sizes with respect to the ligament length scale, implying that competing mechanics at different length scales (i.e. grain scale vs. ligament scale) will need to be fully incorporated to understand the mechanical behavior of the foam. The integration of non-destructive measurement techniques with synthetic-data generation provides a path toward realistic modeling of bulk samples of open-cell metal foam resolved at the scale of individual grains.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Comparison of Boeing 777 Landing Gear Noise Simulations with Flight Test Data

Acoustic phased microphone array measurements of aircraft flyover noise acquired during the 2005 Quiet Technology Demonstrator II test were used to assess the accuracy of high-fidelity, full-scale simulations of landing gear noise produced by a large civilian aircraft. The simulations, conducted with the lattice Boltzmann solver PowerFLOW®, used a highly accurate digital model of a Boeing 777-300ER aircraft with the nose and main landing gear components replicating the full-scale geometries. The simulations were performed for aircraft parameters that matched those recorded during the flyover test conditions. For benchmarking purposes, several aircraft configurations were simulated: a) nose landing gear deployed with main landing gear and wing high-lift devices stowed, b) nose and main landing gear deployed with wing high-lift devices stowed and c) nose and main landing gear with wing high-lift devices deployed. To facilitate direct comparison with measured data, the simulated data sets were used to generate synthetic pressure records at the same array microphone locations as those used during the flight test. Broadly self-consistent beamforming techniques and procedures were used to process the synthetic pressure records and the measured data. Integration of select regions of the beamform maps containing the nose or main landing gear yielded good agreement between predicted and measured integrated far-field spectra for forward directivity angles where airframe noise is more prominent.

airframe noise↗
DOE OSTI2022

Matrix-Model Simulations Using Quantum Computing, Deep Learning, and Lattice Monte Carlo

Matrix quantum mechanics plays various important roles in theoretical physics, such as a holographic description of quantum black holes, and it underpins the only practical numerical approach to the study of complex high-dimensional supergravity theories. Understanding quantum black holes and the role of entanglement in a holographic setup is of paramount importance for the realization of a quantum theory of gravity. Moreover, a complete numerical understanding of the holographic duality and the emergence of geometric space-time features from microscopic degrees of freedom could pave the way for new discoveries in quantum information science. Euclidean lattice Monte Carlo simulations are the de facto numerical tool for understanding the spectrum of large matrix models and have been used to test the holographic duality. However, they are not tailored to extract dynamical properties or even the quantum wave function of the ground state of matrix models. Quantum computing and deep learning provide potentially useful approaches to study the dynamics of matrix quantum mechanics. If successful in the context of matrix models, these rapidly improving numerical techniques could become the new Swiss army knife of quantum gravity practitioners. In this paper, we perform the first systematic survey for quantum computing and deep-learning approaches to matrix quantum mechanics, comparing them to lattice Monte Carlo simulations. These provide baseline benchmarks before addressing more complicated problems. In particular, we test the performance of each method by calculating the low-energy spectrum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Effect of lattice orientation on compressive properties of selective laser sintered nylon lattice coupons

As AM lattices become more popular in medical devices, it is important to consider how lattice design parameters affect the mechanical integrity and performance of a device. This research investigated the effect of lattice orientation on the compressive mechanical response of five common lattice geometries: Hexagonal Honeycomb (Hex), Diamond, Voronoi Tessellation Method (VTM), sheet-based Gyroid, and Face-Centered-Cubic (FCC). Samples were tested at two relative densities and eight orientations, printed in Nylon 12 (PA2200) on an EOS P396. The mechanical response was compared to simulated finite element analysis (FEA) response for Hex and FCC lattices. Hex lattices displayed significant orientation dependance. Diamond lattices demonstrated some orientation dependance when at a lower relative density. Gyroid, FCC, and VTM all displayed minimal orientation dependance. Increasing lattice relative density appeared to reduce anisotropy among tested orientations of all lattice geometries except Hex. FEA simulations were able to produce a trend response that matched the mechanical response trends based on the investigated orientations. Furthermore, these results support the need for multi axial lattice mechanical test considerations. It also bolsters the need for lattice FEA models to have a sufficient comparator when identifying “worst-case” lattice test scenarios.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Simulation-Based Assessment of a Full-Scale Installed Quiet Landing Gear

Full-scale simulations of a Gulfstream G-III aircraft, performed in support of the NASA Acoustic Research Measurements flights, are presented to complement results discussed in earlier studies. The flow solver employed in those studies, Dassault Systèmes’ lattice Boltzmann PowerFLOW®, was also used during this investigation to conduct time-dependent simulations of the entire aircraft in landing configuration with a fully dressed landing gear. The high-fidelity simulations, performed at a Mach number of 0.23 and a Reynolds number of 10.5 × 106 based on mean aerodynamic chord, captured all relevant airframe noise sources. The computations were used to assess the aeroacoustic performance of the main landing gear, with and without noise reduction fairings installed, of a G-III aircraft equipped with Adaptive Compliant Trailing Edge technology and conventional Fowler flaps. To facilitate comparison of predicted noise signatures with effective perceived noise levels obtained from flight test measurements, the “as-flown” nose landing gear geometry, missing in our earlier studies, was added to the simulated G-III aircraft configurations. The high fidelity, synthetic data were post-processed using a Ffowcs-Williams and Hawkings integral approach to estimate farfield acoustic behavior, with pressures on the model solid surface or pressure and velocity components on a permeable surface enveloping the acoustic near field used as input.

Duda, Benjamin↗
NASA NTRS2009

NASA Tech Briefs, November 2009

Topics covered include: Cryogenic Chamber for Servo-Hydraulic Materials Testing; Apparatus Measures Thermal Conductance Through a Thin Sample from Cryogenic to Room Temperature; Rover Attitude and Pointing System Simulation Testbed; Desktop Application Program to Simulate Cargo-Air-Drop Tests; Multimodal Friction Ignition Tester; Small-Bolt Torque-Tension Tester; Integrated Spacesuit Audio System Enhances Speech Quality and Reduces Noise; Hardware Implementation of a Bilateral Subtraction Filter; Simple Optoelectronic Feedback in Microwave Oscillators; Small X-Band Oscillator Antennas; Free-Space Optical Interconnect Employing VCSEL Diodes; Discrete Fourier Transform Analysis in a Complex Vector Space; Miniature Scroll Pumps Fabricated by LIGA; Self-Assembling, Flexible, Pre-Ceramic Composite Preforms; Flight-speed Integral Image Analysis Toolkit; Work Coordination Engine; Multi-Mission Automated Task Invocation Subsystem; Autonomously Calibrating a Quadrupole Mass Spectrometer; Determining Spacecraft Reaction Wheel Friction Parameters; Composite Silica Aerogels Opacified with Titania; Multiplexed Colorimetric Solid-Phase Extraction; Detecting Airborne Mercury by Use of Polymer/Carbon Films; Lattice-Matched Semiconductor Layers on Single Crystalline Sapphire Substrate; Pressure-Energized Seal Rings to Better Withstand Flows; Rollerjaw Rock Crusher; Microwave Sterilization and Depyrogenation System; Quantifying Therapeutic and Diagnostic Efficacy in 2D Microvascular Images; NiF2/NaF:CaF2/Ca Solid-State High-Temperature Battery Cells; Critical Coupling Between Optical Fibers and WGM Resonators; Microwave Temperature Profiler Mounted in a Standard Airborne Research Canister; Alternative Determination of Density of the Titan Atmosphere; Solar Rejection Filter for Large Telescopes; Automated CFD for Generation of Airfoil Performance Tables; Progressive Classification Using Support Vector Machines; Active Learning with Irrelevant Examples; A Data Matrix Method for Improving the Quantification of Element Percentages of SEM/EDX Analysis; Deployable Shroud for the International X-Ray Observatory; Improved Model of a Mercury Ring Damper; Optoelectronic pH Meter: Further Details; X-38 Advanced Sublimator; and Solar Simulator Represents the Mars Surface Solar Environment.

Source record↗
DOE OSTI2015

Flux tube spectra from approximate integrability at low energies

We provide a detailed introduction to a method we recently proposed for calculating the spectrum of excitations of effective strings such as QCD flux tubes. The method relies on the approximate integrability of the low-energy effective theory describing the flux tube excitations and is based on the thermodynamic Bethe ansatz. The approximate integrability is a consequence of the Lorentz symmetry of QCD. For excited states, the convergence of the thermodynamic Bethe ansatz technique is significantly better than that of the traditional perturbative approach. We apply the new technique to the lattice spectra for fundamental flux tubes in gluodynamics in D = 3 + 1 and D = 2 + 1, and to k-strings in gluodynamics in D = 2 + 1. We identify a massive pseudoscalar resonance on the worldsheet of the confining strings in SU(3) gluodynamics in D = 3 + 1, and massive scalar resonances on the worldsheet of k = 2.3 strings in SU(6) gluodynamics in D = 2 + 1.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Instabilities and phase transitions in architected metamaterials: a gradient-enhanced continuum approach

Architected metamaterials such as foams and lattices exhibit a wide range of properties governed by microstructural instabilities and emerging phase transitions. Their macroscopic response–including energy dissipation during impact, large recoverable deformations, morphing between configurations, and auxetic behavior–remains difficult to capture with conventional continuum models, which often rely on discrete approaches that limit scalability. In this work, we propose a nonlocal continuum formulation that captures both stable and unstable responses of elastic architected metamaterials. The framework extends anisotropic hyperelasticity by introducing nonlocal variables and internal length scales reflective of microstructural features. Local polyconvex free-energy models are systematically augmented with two families of non-(poly)convex energies, enabling both metastable and bistable responses. Implementation in a finite element framework enables solution using a hybrid monolithic–staggered strategy. Simulations capture densification fronts, forward and reverse transitions, hysteresis loops, imperfection sensitivity, and globally coordinated auxetic modes. Overall, this framework provides a robust foundation for accelerated modeling of instability-driven phenomena in architected metamaterials, while enabling extensions to anisotropic, dissipative, and active systems as well as integration with data-driven and machine learning approaches.

42 ENGINEERING↗
DOE OSTI2025

Strategies to search for two-dimensional materials with long spin qubit coherence time

Two-dimensional (2D) materials that can host qubits with long spin coherence time (T 2 ) have the distinct advantage of integrating easily with existing microelectronic and photonic platforms, making them attractive for designing novel quantum devices with enhanced performance. However, the relative lack of 2D materials as spin qubit hosts, as well as appropriate substrates that can help maintain long T 2 , necessitates a strategy to search for candidates with robust spin coherence. Here, we develop a high-throughput computational workflow to predict the nuclear spin bath-driven qubit decoherence and T 2 in 2D materials and heterostructures. We initially screen 1172 2D materials and find 189 monolayers with T 2 > 1 ms, higher than that of naturally-abundant diamond. We then construct 1554 lattice-commensurate heterostructures between high-T 2 2D materials and select 3D substrates, and we find that T 2 is generally lower in a heterostructure than in the bare 2D host material; however, low-noise substrates (such as CeO 2 and CaO) can help maintain high T 2 . To further accelerate the material screening effort, we derive analytical models that enable rapid predictions of T 2 for 2D materials and heterostructures. The models offer a simple, yet quantitative, way to determine the relative contributions to decoherence from the nuclear spin baths of the 2D host and substrate in a heterostructural system. By developing a high-throughput workflow and analytical models, we expand the genome of 2D materials and their spin coherence times for the development of spin qubit platforms.

Toriyama, Michael Y. [Argonne National Laboratory ↗
DOE OSTI2014

Temperature-dependent radiation sensitivity and order of 70S ribosome crystals

All evidence to date indicates that at T = 100 K all protein crystals exhibit comparable sensitivity to X-ray damage when quantified using global metrics such as change in scaling B factor or integrated intensity versus dose. This is consistent with observations in cryo-electron microscopy, and results because nearly all diffusive motions of protein and solvent, including motions induced by radiation damage, are frozen out. But how do the sensitivities of different proteins compare at room temperature, where radiation-induced radicals are free to diffuse and protein and lattice structures are free to relax in response to local damage? It might be expected that a large complex with extensive conformational degrees of freedom would be more radiation sensitive than a small, compact globular protein. As a test case, the radiation sensitivity of 70S ribosome crystals has been examined. At T = 100 and 300 K, the half doses are 64 MGy (at 3 Å resolution) and 150 kGy (at 5 Å resolution), respectively. The maximum tolerable dose in a crystallography experiment depends upon the initial or desired resolution. When differences in initial data-set resolution are accounted for, the former half dose is roughly consistent with that for model proteins, and the 100/300 K half-dose ratio is roughly a factor of ten larger. 70S ribosome crystals exhibit substantially increased resolution at 100 K relative to 300 K owing to cooling-induced ordering and not to reduced radiation sensitivity and slower radiation damage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

RISMC Industry Application no. 1 (ECCS/LOCA) - Core Characterization Automation: Lattice Codes Interface for PHISICS/RELAP5-3D

The U.S. NRC is currently proposing rulemaking '10 CFR 50.46c' to revise the loss-of-coolant-accident (LOCA) and emergency core cooling system (ECCS) acceptance criteria to include the effects of higher burn-up on cladding performance. The key implications of this proposition are that the cladding performance cannot be evaluated in isolation anymore. Both cladding and ECCS performance need to be considered in a coupled manner. This also implies that models for cladding performance as well as LOCA methodologies will need to be updated for regulatory purposes. Furthermore, efforts need to be made to find the limiting case within the regulatory input space. The Risk-Informed Safety Margin Characterization (RISMC) Pathway, as part of the DOE Light Water Reactor Sustainability (LWRS) research and development program initialed several programs at the Idaho National Laboratory (INL) to support the industry in the transition to the new rule and to offer potential solutions to this LOCA/ECCS analysis. One of these programs is the Industry Application no. 1 (IA1). Its purpose is to provide to the plant owner/operator a vehicle to inform decisions to manage margins related to compliance with the proposed 10 CFR 50.46c rule. IA1's goal is to develop an Integrated Evaluation Model (IEM) to revisit how uncertainties are propagated across the physical disciplines and data involved, as well as well as how risks are evaluated in a LOCA under 10 CFR 50.46c. This IEM is called LOCA Tool-kit for the US (LOTUS) and it connects five major disciplines involved in LOCA analysis. The focus of LOTUS is to establish the automation interfaces among the five disciplines. LOTUS will utilize in a first step existing computer codes. The risk-informed margins management approach for IA1 will provide a means of quantifying the impact on the key LOCA analysis figures-of-merit like peak cladding temperature (PCT), equivalent cladding reacted (ECR), etc. of a change in LOCA analysis inputs. The information that the risk analysis and associated tools provide can then be used for decision-making and margin management. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Nonlinear Fluctuating Hydrodynamics for the Classical XXZ Spin Chain

Using the framework of nonlinear fluctuating hydrodynamics (NFH), we examine equilibrium spatio-temporal correlations in classical ferromagnetic spin chains with nearest neighbor interactions. In particular, we consider the classical XXZ-Heisenberg spin chain (also known as Lattice Landau–Lifshitz or LLL model) evolving deterministically and chaotically via Hamiltonian dynamics, for which energy and z-magnetization are the only locally conserved fields. For the easy-plane case, this system has a low-temperature regime in which the difference between neighboring spin’s angular orientations in the XY plane is an almost conserved field. According to the predictions of NFH, the dynamic correlations in this regime exhibit a heat peak and propagating sound peaks, all with anomalous broadening. We present a detailed molecular dynamics test of these predictions and find a reasonably accurate verification. Additionally, we find that, in a suitable intermediate temperature regime, the system shows two sound peaks with Kardar-Parisi-Zhang (KPZ) scaling and a heat peak where the expected anomalous broadening is less clear. In high temperature regimes of both easy plane and easy axis case of LLL, our numerics show clear diffusive spin and energy peaks and absence of any sound modes, as one would expect. We also simulate an integrable version of the XXZ-model, for which the ballistic component instead moves with a broad range of speeds rather than being concentrated in narrower peaks around the sound speed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Photoinduced structural recovery dynamics of rare-earth nickelate thin films

Photoinduced structural dynamics of rare-earth nickelate thin films, NdNiO 3 and SmNiO 3 , grown on (001) oriented SrTiO 3 were studied using time-resolved x-ray diffraction. The evolution of the (002) Bragg peak was tracked following laser excitation. The recovery pathways were found to be strongly dependent on laser fluence for NdNiO 3 and distinct for the two rare-earth nickelates. The recovery of the (002) peak shifts was modeled using a one-dimensional thermal diffusion model which showed that the recovery processes are non-thermal at high fluences. For NdNiO 3 , the timescales for the recovery of the (002) peak shift were found to be closely related to Ni magnetism recovery, potentially indicating magneto-structural coupling. Moreover, the evolution of integrated intensity and full-width-half-maximum points towards the presence of a structural phase separation during recovery. In conclusion, our studies highlight structural recovery pathways in nickelates by comparing the distinct responses of the photoinduced metal-insulator transition in NdNiO 3 and SmNiO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2015

VERA 3.3 Release Notes

The Virtual Environment for Reactor Applications components included in this distribution include selected computational tools and supporting infrastructure that solve neutronics, thermal-hydraulics, fuel performance, and coupled neutronics-thermal hydraulics-fuel performance problems. The infrastructure components provide a simplified common user input capability and provide for the physics integration with data transfer and coupled-physics iterative solution algorithms. Neutronics analysis can be performed for 2D lattices, 2D core and 3D core problems for pressurized water reactor geometries that can be used to calculate criticality and fission rate distributions by pin for input fuel compositions. Two neutronics capabilities are provided in this distribution including MPACT (from the University of Michigan) that supports 2D lattices and Insilico (from Oak Ridge National Laboratory) that supports 2D lattices, 2D core planes, and 3D core geometries. Both codes include integrated cross section capabilities that provide problem-specific cross sections for the problems defined. A thermal-hydraulics capability is provided with CTF (an updated version of the COBRA-TF code developed by the Pennsylvania State University) that allows thermal-hydraulics analyses for single and multiple assemblies using the simplified VERA common input. This distribution also includes an initial coupled neutronics/thermal-hydraulics capability to allow calculations of single assemblies using Insilico or MPACT coupled with CTF. The VERA fuel rod performance subcomponent BISON-CASL calculates, on a 3D basis, fuel rod temperature, fuel rod internal pressure, free gas volume, clad integrity and fuel rod waterside diameter. These capabilities allow simulation of power cycling, fuel conditioning and deconditioning, high burnup performance, power uprate scoping studies, and accident performance. Specifically targeted at VERA’s core simulator functionality (VERA-CS), the existing VERA subchannel-neutronics capability based on CTF and Insilico has been extended to use the axisymmetric 2D R-Z fuel rod modeling functionality of BISON-CASL to produce a three-way coupled neutronics, thermal-hydraulics and fuel performance capability known as Tiamat. This distribution is intended to be used for testing and evaluation of the released components of VERA. Testing within CASL has focused specifically on Westinghouse four-loop reactor geometries and conditions with example problems included in the distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

MILK : a Python scripting interface to MAUD for automation of Rietveld analysis

Modern diffraction experiments ( e.g. in situ parametric studies) present scientists with many diffraction patterns to analyze. Interactive analyses via graphical user interfaces tend to slow down obtaining quantitative results such as lattice parameters and phase fractions. Furthermore, Rietveld refinement strategies ( i.e. the parameter turn-on-off sequences) tend to be instrument specific or even specific to a given dataset, such that selection of strategies can become a bottleneck for efficient data analysis. Managing multi-histogram datasets such as from multi-bank neutron diffractometers or caked 2D synchrotron data presents additional challenges due to the large number of histogram-specific parameters. To overcome these challenges in the Rietveld software Material Analysis Using Diffraction ( MAUD ), the MAUD Interface Language Kit ( MILK ) is developed along with an updated text batch interface for MAUD . The open-source software MILK is computer-platform independent and is packaged as a Python library that interfaces with MAUD . Using MILK , model selection ( e.g. various texture or peak-broadening models), Rietveld parameter manipulation and distributed parallel batch computing can be performed through a high-level Python interface. A high-level interface enables analysis workflows to be easily programmed, shared and applied to large datasets, and external tools to be integrated with MAUD . Through modification to the MAUD batch interface, plot and data exports have been improved. The resulting hierarchical folders from Rietveld refinements with MILK are compatible with Cinema: Debye–Scherrer , a tool for visualizing and inspecting the results of multi-parameter analyses of large quantities of diffraction data. In this manuscript, the combined Python scripting and visualization capability of MILK is demonstrated with a quantitative texture and phase analysis of data collected at the HIPPO neutron diffractometer.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2023

HLPW-4: Wall-Modeled LES and Lattice-Boltzmann Technology Focus Group Workshop Summary

A summary of the nine submissions to the Wall-Modeled LES and Lattice-Boltzmann(WMLESLB) Technical Focus Group (TFG) at the 4th High lift Prediction Workshop is provided. The focus of this TFG was to assess the current capabilities of WMLES and LB methods on a complex high-lift configuration across a wide range of angles-of-attack. Analysis of the submitted data suggests that>250𝑀spatial degrees of freedom are needed to accurately predict pitching moments at high angles-of-attack due to large pressure gradients present on the outboard slat and main element for 𝛼 >17◦(corrected for free-air). While some scatter is reported in pitching moment coefficient at the low-angles of attack (𝛼 <11◦) - excellent agreement is observed between submissions near the 𝐶𝐿,max state. Objective superiority of WMLES methods over RANS can be seen in terms of lack of excess outboard separation; a majority of the WMLES and LB submissions predict wedge-shaped separation patterns consistent with the experimental oil flow. The in-tunnel simulations show excellent agreement with the experiment in terms of a) integrated loads, b) surface flow-topology, and c) mechanism for the onset of inboard stall. Further evidence is provided to demonstrate both qualitative and quantitative superiority of the WMLES submissions over RANS.

TTT↗
DOE OSTI2020

Rapid generation of optimal generalized Monkhorst-Pack grids

In this report computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centers around the world each year, if not more. A routine operation in such calculations is the evaluation of integrals over the Brillouin zone. We have previously demonstrated that performing such integrals using generalized Monkhorst-Pack k-point grids can roughly double the speed of these calculations relative to the widely-used traditional Monkhorst-Pack grids. However the generation of optimal generalized Monkhorst-Pack grids is not implemented in most software packages due to the computational cost and difficulty of identifying the best grids. To address this problem, we present new algorithms that allow rapid generation of optimal generalized Monkhorst-Pack grids on the fly. We demonstrate that the grids generated by these algorithms are on average significantly more efficient than those generated using existing algorithms across a range of grid densities. For grids that correspond to a real-space supercell with at least 50 Å between lattice points, which is sufficient to converge density functional theory calculations within 1 meV/atom for nearly all materials, our algorithm finds optimized grids in an average of 0.19 s on a single processing core. To facilitate the widespread adoption of this approach, we present new open-source tools including a library designed for integration with third-party software packages.

36 MATERIALS SCIENCE↗