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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A Scale‐Dependent Analysis of the Barotropic Vorticity Budget in a Global Ocean Simulation

Abstract The climatological mean barotropic vorticity budget is analyzed to investigate the relative importance of surface wind stress, topography, planetary vorticity advection, and nonlinear advection in dynamical balances in a global ocean simulation. In addition to a pronounced regional variability in vorticity balances, the relative magnitudes of vorticity budget terms strongly depend on the length‐scale of interest. To carry out a length‐scale dependent vorticity analysis in different ocean basins, vorticity budget terms are spatially coarse‐grained. At length‐scales greater than 1,000 km, the dynamics closely follow the Topographic‐Sverdrup balance in which bottom pressure torque, surface wind stress curl and planetary vorticity advection terms are in balance. In contrast, when including all length‐scales resolved by the model, bottom pressure torque and nonlinear advection terms dominate the vorticity budget (Topographic‐Nonlinear balance), which suggests a prominent role of oceanic eddies, which are of km in size, and the associated bottom pressure anomalies in local vorticity balances at length‐scales smaller than 1,000 km. Overall, there is a transition from the Topographic‐Nonlinear regime at scales smaller than 1,000 km to the Topographic‐Sverdrup regime at length‐scales greater than 1,000 km. These dynamical balances hold across all ocean basins; however, interpretations of the dominant vorticity balances depend on the level of spatial filtering or the effective model resolution. On the other hand, the contribution of bottom and lateral friction terms in the barotropic vorticity budget remains small and is significant only near sea‐land boundaries, where bottom stress and horizontal viscous friction generally peak.

Khatri, Hemant↗
DOE OSTI2024

Complex orders and chirality in the classical Kitaev-Γ model

It is well recognized that the low-energy physics of many Kitaev materials is governed by two dominant energy scales, the Ising-type Kitaev coupling 𝐾 and the symmetric off-diagonal Γ coupling. An understanding of the interplay between these two scales is therefore the natural starting point toward a quantitative description that includes subdominant perturbations that are inevitably present in real materials. This study focuses on the classical 𝐾−Γ model on the honeycomb lattice, with a specific emphasis on the region 𝐾< 0 and Γ > 0 , which is the most relevant for the available materials and which remains enigmatic in both quantum and classical limits, despite much effort. We employ large-scale Monte Carlo simulations on specially designed finite-size clusters and unravel the presence of a complex multisublattice magnetic order in a wide region of the phase diagram, whose structure is characterized in detail. We show that this order can be quantified in terms of a coarse-grained scalar-chirality order, featuring a counterrotating modulation on the two spin sublattices. Here, we also provide a comparison to previous studies and discuss the impact of quantum fluctuations on the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2011

Software Testing and Verification in Climate Model Development

Over the past 30 years most climate models have grown from relatively simple representations of a few atmospheric processes to a complex multi-disciplinary system. Computer infrastructure over that period has gone from punch card mainframes to modem parallel clusters. Model implementations have become complex, brittle, and increasingly difficult to extend and maintain. Existing verification processes for model implementations rely almost exclusively upon some combination of detailed analysis of output from full climate simulations and system-level regression tests. In additional to being quite costly in terms of developer time and computing resources, these testing methodologies are limited in terms of the types of defects that can be detected, isolated and diagnosed. Mitigating these weaknesses of coarse-grained testing with finer-grained "unit" tests has been perceived as cumbersome and counter-productive. In the commercial software sector, recent advances in tools and methodology have led to a renaissance for systematic fine-grained testing. We discuss the availability of analogous tools for scientific software and examine benefits that similar testing methodologies could bring to climate modeling software. We describe the unique challenges faced when testing complex numerical algorithms and suggest techniques to minimize and/or eliminate the difficulties.

Clune, Thomas L.↗
NASA NTRS2002

Quench Crack Behavior of Nickel-base Disk Superalloys

There is a need to increase the temperature capability of superalloy turbine disks to allow higher operating temperatures in advanced aircraft engines. When modifying processing and chemistry of disk alloys to achieve this capability, it is important to preserve the ability to use rapid cooling during supersolvus heat treatments to achieve coarse grain, fine gamma prime microstructures. An important step in this effort is an understanding of the key variables controlling the cracking tendencies of nickel-base disk alloys during quenching from supersolvus heat treatments. The objective of this study was to investigate the quench cracking tendencies of several advanced disk superalloys during simulated heat treatments. Miniature disk specimens were rapidly quenched after solution heat treatments. The responses and failure modes were compared and related to the quench cracking tendencies of actual disk forgings. Cracking along grain boundaries was generally observed to be operative. For the alloys examined in this study, the solution temperature not alloy chemistry was found to be the primary factor controlling quench cracking. Alloys with high solvus temperatures show greater tendency for quench cracking.

Gayda, John↗
DOE OSTI2025

An adaptive, data-driven multiscale approach for dense granular flows

The accuracy of coarse-grained continuum models of dense granular flows is limited by the lack of high-fidelity closure models for granular rheology. One approach to addressing this issue, referred to as the hierarchical multiscale method, is to use a high-fidelity fine-grained model to compute the closure terms needed by the coarse-grained model. The difficulty with this approach is that the overall model can become computationally intractable due to the high computational cost of the high-fidelity model. In this work, we describe a multiscale modeling approach for dense granular flows that utilizes neural networks trained using high-fidelity discrete element method (DEM) simulations to approximate the constitutive granular rheology for a continuum incompressible flow model. Our approach leverages an ensemble of neural networks to estimate predictive uncertainty that allows us to determine whether the rheology at a given point is accurately represented by the neural network model. Additional DEM simulations are only performed when needed, minimizing the number of additional DEM simulations required when updating the rheology. This adaptive coupling significantly reduces the overall computational cost of the approach while controlling the error. In addition, the neural networks are customized to learn regularized rheological behavior to ensure well-posedness of the continuum solution. We first validate the approach using two-dimensional steady-state and decelerating inclined flows. We then demonstrate the efficiency of our approach by modeling three-dimensional sub-aerial granular column collapse for varying initial column aspect ratios, where our multiscale method compares well with the computationally expensive computational fluid dynamics (CFD)-DEM simulation.

Dense granular flows↗
NASA NTRS2001

The Tensile Properties of Advanced Nickel-Base Disk Superalloys During Quenching Heat Treatments

There is a need to increase the temperature capabilities of superalloy turbine disks. This would allow full utilization of higher temperature combustor and airfoil concepts under development. One approach to meet this goal is to modify the processing and chemistry of advanced alloys, while preserving the ability to use rapid cooling supersolvus heat treatments to achieve coarse grain, fine gamma prime microstructures. An important step in this effort is to understand the key high temperature tensile properties of advanced alloys as they exist during supersolvus heat treatments. This could help in projecting cracking tendencies of disks during quenches from supersolvus heat treatments. The objective of this study was to examine the tensile properties of two advanced disk superalloys during simulated quenching heat treatments. Specimens were cooled from the solution heat treatment temperatures at controlled rates, interrupted, and immediately tensile tested at various temperatures. The responses and failure modes were compared and related to the quench cracking tendencies of disk forgings.

Gabb, Timothy P.↗
NASA NTRS1998

An Assessment of the Axial and Radial Dilation of a DPIMS Tantalum Cartridge for Space Shuttle Flight Experiments

Ground-based heat treatment tests are planned on an argon gas-filled tantalum cartridge developed as pan of a Diffusion Processes in Molten Semiconductors (DPIMS) experiment conducted on NASA's Space Shuttle. The possibility that the cartridge may creep during testing and touch the furnace walls is of real concern in this program. The present paper discusses the results of calculations performed to evaluate this possibility. Deformation mechanism maps were constructed using literature data in order to identify the creep mechanism dominant under the appropriate stresses and temperatures corresponding to the test conditions. These results showed that power-law creep was dominant when the grain size of the material exceeded 55 gm but Coble creep was the important mechanism below this value of grain size. Finite element analysis was used to analyze the heat treatment tWs assuming a furnace run away condition (which is a worst case scenario) using the appropriate creep parameters corresponding to grain sizes of 1 and 100 gm. Calculations were also conducted to simulate the effect of an initial 3 tilt of the cartridge assembly, the maximum possible tilt angle. The von Mises stress and su-ain distributions were calculated assuming that the cartridge was fixed at one end as it was heated from ambient temperature to 1823 K in 1.42 h, maintained at 1823 K for 9.5 h and then further heated to an over temperature condition of 2028 K in 0.3 h. The inelastic axial and radial displacements of the cartridge walls were evaluated by resolving the von Mises strain along the corresponding directions. These calculations reveal that the maximum axial and radial displacements are expected to be about 2.9 and 0.25 mm, respectively, for both fine and coarse-grained materials at 2028 K. It was determined that these displacements occur during heat-up to temperature and creep of the cartridge is likely to be relatively insignificant irrespective of grain size. Furthermore, with a 3' tilt of the cartridge, the deflection is increased by only 0.39 gm which is negligible. Since the gap between the furnace heating elements and the cartridge is about 7.5 mm and less than the maximum radial dilation of 0.25 mm at 2028 K, it is concluded that the cartridge is unlikely to touch the furnace walls during the experiments.

Raj, S.V.↗
DOE OSTI2024

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Many physical phenomena in liquids and soft matter are multiscale by nature and can involve processes with quantum and classical degrees of freedom occurring over a vast range of length- and timescales. Examples range from structure formation processes of complex polymers or even polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energy transport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore, quantum information. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides multiscale frameworks built on a comprehensive set of methods for the development of classical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited state electronic structure methods based on density-functional and many-body Green’s function theories, coupled in mixed quantum-classical models and used in kinetic network models (VOTCA-XTP).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quantum real-time evolution using tensor renormalization group methods

We introduce an approach for approximate real-time evolution of quantum systems using tensor renormalization group (TRG) methods originally developed for imaginary time. We use higher-order TRG to generate a coarse-grained time evolution operator for a 1+1⁢D transverse Ising model with a longitudinal field. We show that the standard tensor norm used for the singular value decomposition-based truncation is degenerate and propose an alternate method to discriminate. We show that it is effective and efficient in evolving Gaussian wave packets for one and two particles in the disordered phase, while ordered phase behavior is more challenging to capture. We compare our algorithm with local simulators for universal quantum computers and discuss possible benchmarking in the near future.

lattice gauge theory↗
DOE OSTI2026

Can classical DEM simultaneously capture compressibility and flowability of milled biomass?

Accurate prediction of the rheological behavior of biomass is essential for the design and operation of hoppers, feeders, and storage systems in biorefineries. This study examines whether the classical, coarse-grained discrete element method (DEM) formulation can simultaneously reproduce the compressibility and flowability of milled herbaceous biomass, using Miscanthus × giganteus as a representative material. The model represents particles as rigid spheres interacting through Hertz-Mindlin elastic-frictional contacts augmented with an area-dependent cohesion term. Laboratory cyclic compression and wedge-shaped hopper discharge experiments were used as calibration benchmarks. Although the model can independently reproduce each behavior by appropriately tuning particle Young's modulus E and cohesion energy density k, an extensive parametric investigation comprising more than 600 simulations reveals that the optimal parameter regions for compression and hopper flow are distinct and non-overlapping in (E, k) space. Surrogate surface analysis further shows that the corresponding objective-function valleys exhibit similar trends but are approximately parallel and spatially offset, precluding a unified calibration within the explored domain. Sensitivity analysis indicates that compressibility is governed predominantly by stiffness and cohesion, whereas the slope of the mass flow rate-opening relation in hopper discharge is primarily controlled by tangential friction. Extensions incorporating particle size distribution and clumped-sphere representations do not eliminate the incompatibility. These results systematically reveal, for the first time, the structural limitation of simplified DEM formulations in representing biomass rheological behavior, underscoring the necessity for models incorporating additional physical mechanisms, such as particle deformability or enhanced interlocking, to achieve unified predictive capability for biomass handling behavior.

09 BIOMASS FUELS↗
NASA NTRS1992

Lunar resources: Oxygen from rocks and soil

The first set of hydrogen reduction experiments to use actual lunar material was recently completed. The sample, 70035, is a coarse-grained vesicular basalt containing 18.46 wt. percent FeO and 12.97 wt. percent TiO2. The mineralogy includes pyroxene, ilmenite, plagioclase, and minor olivine. The sample was crushed to a grain size of less than 500 microns. The crushed basalt was reduced with hydrogen in seven tests at temperatures of 900-1050 C and pressures of 1-10 atm for 30-60 minutes. A capacitance probe, measuring the dew point of the gas stream, was used to follow reaction progress. Experiments were also conducted using a terrestrial basalt similar to some lunar mare samples. Minnesota Lunar Simulant (MLS-1) contains 13.29 wt. percent FeO, 2.96 wt. percent Fe2O3, and 6.56 wt. percent TiO2. The major minerals include plagioclase, pyroxene, olivine, ilmenite, and magnetite. The rock was ground and seived, and experiments were run on the less than 74- and 500-1168-micron fractions. Experiments were also conducted on less than 74-micron powders of olivine, pyroxene, synthetic ilmenite, and TiO2. The terrestrial rock and mineral samples were reduced with flowing hydrogen at 1100 C in a microbalance furnace, with reaction progress monitored by weight loss. Experiments were run at atmospheric pressure for durations of 3-4 hr. Solid samples from both sets of experiments were analyzed by Mossbauer spectroscopy, petrographic microscopy, scanning electron microscopy, tunneling electron microscopy, and x-ray diffraction. Apollo 17 soil 78221 was examined for evidence of natural reduction in the lunar environment. This sample was chosen based on its high maturity level (I sub s/FeO = 93.0). The FeO content is 11.68 wt. percent and the TiO2 content is 3.84 wt. percent. A polished thin section of the 90-150 micron size fraction was analyzed by petrographic microscopy and scanning electron microscopy.

Allen, C. C.↗
NASA NTRSDate not supplied

Coarsening Up: Expanding the Particle Size Distributions of Lunar Simulants to Encompass A Comprehensive Range of Regolith Granularity

Due to a paucity of lunar regolith samples, simulated granular materials (simulants) have been developed and deployed for a variety of engineering and research purposes in an attempt to meet the requirements for lunar exploration. Broadly speaking, these manufactured materials aim to replicate the compositional (i.e., mineralogy and chemistry) and physical (e.g., particle size distribution, particle shape) profiles of lunar soil samples collected during the Apollo missions. While creating a “near-perfect” lunar simulant is prohibitive due to the unique formative processes (i.e., meteorite impacts, solar wind implantation) and conditions (anhydrous, reducing environment and exposure to radiation on the surface over billions of years) encountered on the moon, certain granular properties of the regolith can be recreated with a high level of fidelity by leveraging contemporary technologies. A fundamental physical property and descriptor, grain size can be correlated between samples and replicated through processing; however, a holistic understanding of the particle size distribution of lunar regolith must be considered when creating analog materials. This study produces particle size distributions for Apollo 16 returned samples, incorporating the sieved out >1 cm coarse-grained fraction, in order to provide a more comprehensive characterization of surficial lunar regolith grain sizes for the development of highlands-type granular analog testing materials.

R. N. Kovtun↗
NASA NTRS2003

Performance Analysis of a Hybrid Overset Multi-Block Application on Multiple Architectures

This paper presents a detailed performance analysis of a multi-block overset grid compu- tational fluid dynamics app!ication on multiple state-of-the-art computer architectures. The application is implemented using a hybrid MPI+OpenMP programming paradigm that exploits both coarse and fine-grain parallelism; the former via MPI message passing and the latter via OpenMP directives. The hybrid model also extends the applicability of multi-block programs to large clusters of SNIP nodes by overcoming the restriction that the number of processors be less than the number of grid blocks. A key kernel of the application, namely the LU-SGS linear solver, had to be modified to enhance the performance of the hybrid approach on the target machines. Investigations were conducted on cacheless Cray SX6 vector processors, cache-based IBM Power3 and Power4 architectures, and single system image SGI Origin3000 platforms. Overall results for complex vortex dynamics simulations demonstrate that the SX6 achieves the highest performance and outperforms the RISC-based architectures; however, the best scaling performance was achieved on the Power3.

Djomehri, M. Jahed↗
DOE OSTI2024

Data-driven modeling of dislocation mobility from atomistics using physics-informed machine learning

Dislocation mobility, which dictates the response of dislocations to an applied stress, is a fundamental property of crystalline materials that governs the evolution of plastic deformation. Traditional approaches for deriving mobility laws rely on phenomenological models of the underlying physics, whose free parameters are in turn fitted to a small number of intuition-driven atomic scale simulations under varying conditions of temperature and stress. This tedious and time-consuming approach becomes particularly cumbersome for materials with complex dependencies on stress, temperature, and local environment, such as body-centered cubic crystals (BCC) metals and alloys. In this paper, we present a novel, uncertainty quantification-driven active learning paradigm for learning dislocation mobility laws from automated high-throughput large-scale molecular dynamics simulations, using Graph Neural Networks (GNN) with a physics-informed architecture. We demonstrate that this Physics-informed Graph Neural Network (PI-GNN) framework captures the underlying physics more accurately compared to existing phenomenological mobility laws in BCC metals.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Thermal Cycling and Isothermal Deformation Response of Polycrystalline NiTi: Simulations vs. Experiment

A recent microstructure-based FEM model that couples crystal-based plasticity, the B2<-> MB190 phase transformation and anisotropic elasticity at the grain scale is calibrated to recent data for polycrystalline NiTi (49.9 at.% Ni). Inputs include anisotropic elastic properties, texture and differential scanning calorimetry data, as well as a subset of recent isothermal deformation and load-biased thermal cycling data. The model is assessed against additional experimental data. Several experimental trends are captured - in particular, the transformation strain during thermal cycling monotonically increases and reaches a peak with increasing bias stress. This is achieved, in part, by modifying the martensite hardening matrix proposed by Patoor et al. [Patoor E, Eberhardt A, Berveiller M. J Phys IV 1996;6:277]. Some experimental trends are underestimated - in particular, the ratcheting of macrostrain during thermal cycling. This may reflect a model limitation that transformation-plasticity coupling is captured on a coarse (grain) scale but not on a fine (martensitic plate) scale.

Manchiraju, Sivom↗
NASA NTRS1997

A Multi-Level Parallelization Concept for High-Fidelity Multi-Block Solvers

The integration of high-fidelity Computational Fluid Dynamics (CFD) analysis tools with the industrial design process benefits greatly from the robust implementations that are transportable across a wide range of computer architectures. In the present work, a hybrid domain-decomposition and parallelization concept was developed and implemented into the widely-used NASA multi-block Computational Fluid Dynamics (CFD) packages implemented in ENSAERO and OVERFLOW. The new parallel solver concept, PENS (Parallel Euler Navier-Stokes Solver), employs both fine and coarse granularity in data partitioning as well as data coalescing to obtain the desired load-balance characteristics on the available computer platforms. This multi-level parallelism implementation itself introduces no changes to the numerical results, hence the original fidelity of the packages are identically preserved. The present implementation uses the Message Passing Interface (MPI) library for interprocessor message passing and memory accessing. By choosing an appropriate combination of the available partitioning and coalescing capabilities only during the execution stage, the PENS solver becomes adaptable to different computer architectures from shared-memory to distributed-memory platforms with varying degrees of parallelism. The PENS implementation on the IBM SP2 distributed memory environment at the NASA Ames Research Center obtains 85 percent scalable parallel performance using fine-grain partitioning of single-block CFD domains using up to 128 wide computational nodes. Multi-block CFD simulations of complete aircraft simulations achieve 75 percent perfect load-balanced executions using data coalescing and the two levels of parallelism. SGI PowerChallenge, SGI Origin 2000, and a cluster of workstations are the other platforms where the robustness of the implementation is tested. The performance behavior on the other computer platforms with a variety of realistic problems will be included as this on-going study progresses.

Hatay, Ferhat F.↗
NASA NTRS2011

Uncertainty Assessments of 2D and Axisymmetric Hypersonic Shock Wave - Turbulent Boundary Layer Interaction Simulations at Compression Corners

This paper is one of a series of five papers in a special session organized by the NASA Fundamental Aeronautics Program that addresses uncertainty assessments for CFD simulations in hypersonic flow. Simulations of a shock emanating from a compression corner and interacting with a fully developed turbulent boundary layer are evaluated herein. Mission relevant conditions at Mach 7 and Mach 14 are defined for a pre-compression ramp of a scramjet powered vehicle. Three compression angles are defined, the smallest to avoid separation losses and the largest to force a separated flow engaging more complicated flow physics. The Baldwin-Lomax and the Cebeci-Smith algebraic models, the one-equation Spalart-Allmaras model with the Catrix-Aupoix compressibility modification and two-equation models including Menter SST, Wilcox k-omega 98, and Wilcox k-omega 06 turbulence models are evaluated. Each model is fully defined herein to preclude any ambiguity regarding model implementation. Comparisons are made to existing experimental data and Van Driest theory to provide preliminary assessment of model form uncertainty. A set of coarse grained uncertainty metrics are defined to capture essential differences among turbulence models. Except for the inability of algebraic models to converge for some separated flows there is no clearly superior model as judged by these metrics. A preliminary metric for the numerical component of uncertainty in shock-turbulent-boundary-layer interactions at compression corners sufficiently steep to cause separation is defined as 55%. This value is a median of differences with experimental data averaged for peak pressure and heating and for extent of separation captured in new, grid-converged solutions presented here. This value is consistent with existing results in a literature review of hypersonic shock-turbulent-boundary-layer interactions by Roy and Blottner and with more recent computations of MacLean.

Gnoffo, Peter A.↗
NASA NTRS2001

Radiation breakage of DNA: a model based on random-walk chromatin structure

Monte Carlo computer software, called DNAbreak, has recently been developed to analyze observed non-random clustering of DNA double strand breaks in chromatin after exposure to densely ionizing radiation. The software models coarse-grained configurations of chromatin and radiation tracks, small-scale details being suppressed in order to obtain statistical results for larger scales, up to the size of a whole chromosome. We here give an analytic counterpart of the numerical model, useful for benchmarks, for elucidating the numerical results, for analyzing the assumptions of a more general but less mechanistic "randomly-located-clusters" formalism, and, potentially, for speeding up the calculations. The equations characterize multi-track DNA fragment-size distributions in terms of one-track action; an important step in extrapolating high-dose laboratory results to the much lower doses of main interest in environmental or occupational risk estimation. The approach can utilize the experimental information on DNA fragment-size distributions to draw inferences about large-scale chromatin geometry during cell-cycle interphase.

Chromatin/radiation effects↗