Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “qualitative methods”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Applicability of discrete element method with spherical and clumped particles for constitutive study of granular materials

Discrete element method (DEM) has been intensively used to study the constitutive behaviour of granular materials. However, to what extent a real granular material can be reproduced by virtual DEM simulations remains unclear. This study attempts to answer this question by comparing DEM simulations with typical features of experimental granular materials. Three groups of models with spherical and clumped particles are investigated from four perspectives: (i) deviatoric stress and volumetric behaviour; (ii) critical state behaviour; (iii) stress-dilatancy relationship; and (iv) the evolution of principal stress ratio against axial strain. The results demonstrate that DEM with spherical or clumped particles is capable of qualitatively describing macroscopic deviatoric stress responses, volumetric behaviour, and critical state behaviour observed in experiments for granular materials. On the other hand, some qualitative deviations between experiments and the investigated DEM simulations are also observed, in terms of the stress-dilatancy behaviour and principal stress ratio against axial strain, which are proven to be critical for constitutive modelling. The results demonstrate that DEM with spherical or clumped particles may not necessarily fully capture experimental features of granular materials even from a qualitative perspective. It is thus encouraged to thoroughly validate DEM with experiments when developing constitutive models based on DEM observations.

58 GEOSCIENCES↗
DOE OSTI2021

Separating Physics and Dynamics Grids for Improved Computational Efficiency in Spectral Element Earth System Models

Previous studies have shown that atmospheric models with a spectral element grid can benefit from putting physics calculations on a relatively coarse finite volume grid. Here we demonstrate an alternative high-order, element-based mapping approach used to implement a quasi-equal-area, finite volume physics grid in E3SM. Unlike similar methods, the new method in E3SM requires topology data purely local to each spectral element, which trivially allows for regional mesh refinement. Simulations with physics grids defined by 2 × 2, 3 × 3, and 4 × 4 divisions of each element are shown to verify that the alternative physics grid does not qualitatively alter the model solution. The model performance is substantially affected by the reduction of physics columns when using the 2 × 2 grid, which can increase the throughput of physics calculations by roughly 60%–120% depending on whether the computational resources are configured to maximize throughput or efficiency. A pair of regionally refined cases are also shown to highlight the refinement capability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Data‐Driven Insights into Rare Earth Mineralization: Machine Learning Applications Using Functional Material Synthesis Data

Understanding rare‐earth element (REE) mineralization mechanisms is essential for developing efficient separation strategies. Although the geochemical pathways that generate REE deposits are qualitatively known, quantitative links between specific conditions and mineralization outcomes remain limited. Herein, the repurpose laboratory REE hydrothermal synthesis data—originally collected for functional‐materials fabrication—as a surrogate for studying mineralization with data‐driven methods. The compiled 1,200+ hydrothermal reaction records and trained three machine‐learning models—K‐nearest neighbors (KNN), random forest (RF), and extreme gradient boosting (XGB)—to predict product elements and phases from precursors, additives, reaction conditions, and engineered features. Validation shows XGB achieves the highest accuracy. Feature importance indicates thermodynamic properties of cations and anions dominate model decisions. Correlations reveal positive relationships among precursor concentration, reaction time, pH, and temperature, consistent with classical crystallization behavior. XGB‐based regressors are built to predict crystallization temperature and pH from precursor/product attributes. Performance is strongest when similar training examples exist, while accuracy declines for underrepresented reactions, notably REE carbonates and heavy‐REE systems. Overall, the study shows that functional‐materials datasets can illuminate REE mineralization and provide priors for exploration and processing. Expanding datasets with less‐studied chemistries and conditions will improve generality and support deposit discovery and more efficient REE recovery.

feature importance analysis↗
DOE OSTI2025

Fabrication of porous transport electrodes: Development of quantitative approach for quality control

This work focuses on porous transport electrodes (PTEs), which integrate the anodic catalyst with the adjacent Ti porous transport layer (PTL). Challenges in catalyst deposition on PTLs, particularly at low loadings, motivated this study to evaluate various fabrication methods and characterization approaches. This work investigated Pt-treated PTLs coated with Ir-based catalysts using several common methods, including airbrush coating, rod coating, ultrasonic spray coating, electrodeposition, and sputter deposition, with catalyst loadings ranging from 2.9 to 0.1 mg/cm 2 , providing the opportunity for comparisons across a large set of samples produced by different methods. Two widely accessible characterization techniques: X-ray computed tomography (XCT) and scanning electron microscopy energy dispersive X-ray spectroscopy (SEM-EDS) were explored. Initial evaluation of selected samples with XCT provided qualitative insights into catalyst distribution, however comprehensive quantitative analysis was limited. SEM-EDS enabled detailed information on the catalyst distribution both qualitatively and quantitatively using two metrics. Atomic and surface area % ratios of Pt:Ir and Ti:Ir revealed trends in catalyst loading and losses into the PTL pores, as well as evaluating the homogeneity of catalyst coatings. The analysis demonstrated that ultrasonic spray coating, electrodeposition, and sputter coating produced the most homogeneous coatings, with minimal catalyst losses observed for electrodeposition and sputter coating. By adapting common techniques with novel, standardized methodologies, this work establishes a universally applicable framework for cross-study comparison of PTEs. The SEM-EDS approach provides a practical, accessible tool for PTE characterization and contributes a reference dataset supporting both research development and rapid quality control.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ultrafast nonequilibrium evolution of excitonic modes in semiconductors

We study the time evolution of excitonic states after photoexcitation in the one-dimensional spinless extended Falicov-Kimball model. Several numerical methods are employed and benchmarked against each other: time-dependent mean-field simulations, the second-Born approximation (2BA) within the Kadanoff-Baym formalism, the generalized Kadanoff-Baym ansatz (GKBA) implemented with the 2BA, and the infinite time-evolving block decimation (iTEBD) method. It is found that the GKBA gives the best agreement with iTEBD and captures the relevant physics. Excitations to the particle-hole continuum and resonant excitations of the equilibrium exciton result in a qualitatively different dynamics. In the former case, the exciton binding energy remains positive and the frequency of the corresponding coherent oscillations is smaller than the band gap. On the other hand, resonant excitations trigger a collective mode whose frequency is larger than the band gap. We discuss the origin of these different behaviors by evaluating the nonequilibrium susceptibility using the nonthermal distribution and a random phase approximation. We note the peculiar mode with frequency larger than the band gap is associated with a partial population inversion with a sharp energy cutoff. We also discuss the effects of the cooling by a phonon bath. We demonstrate the real-time development of coherence in the polarization, which indicates excitonic condensation out of equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

New Fracture Diagnostic Tool for Unconventionals: High-Resolution Distributed Strain Sensing via Rayleigh Frequency Shift during Production in Hydraulic Fracture Test 2

Fiber Optic monitoring in unconventional reservoirs has proven to be an invaluable diagnostic tool for assessing both near-wellbore stimulation effectiveness and to help describe the far-field frac geometries created by hydraulic fracture stimulation. Unfortunately, gaining any detailed qualitative and quantitative understanding of the near-wellbore frac geometry or cluster/stage productivity during production via Fiber Optic (FO) has proven to be more difficult, particularly in wells producing liquids. A new FO diagnostic method, Distributed Strain Sensing based on Rayleigh Frequency Shift (DSS-RFS), first demonstrated for oil and gas applications in the Hydraulic Test Site 2 (HFTS2) provides new insights about the characteristics of near-wellbore-region (NWR) during production. DSS-RFS is different from other FO strain measurements because it relies on accurate measurement of frequency shifts of Rayleigh backscattered spectrum obtained by scanning the fiber with a coherent optical time-domain reflectometer with a range of laser frequencies using a tunable-wavelength laser system. Changes in strain are measured with an extremely high spatial resolution of 20 cm and with high signal-to-noise ratios over long distances. In HFTS2, strain changes for the entire wellbore have been measured twice during scheduled shut-in and reopening operations (February 2020 and September 2020). After removing temperature effects, consistent strain changes have been observed at the location of most perforation clusters. These are caused by near wellbore fracture aperture changes due to pressure increases during shut-in within the near-wellbore fracture network. The strain-change patterns from the DSS-RFS during shut-in correlate very well with the location of clusters and allow for the definition of extending intervals with positive strain signals at each cluster and slightly compressing intervals with negative strain signals between the clusters and in the non stimulated intervals. The locations of the measured positive strain peaks also show good correspondence to DAS acoustic intensity measurements acquired during the stimulation. The geometry and magnitude of the strain changes differ significantly between the two tested completion designs in the same well. During shut in and reopening each cluster exhibit its own strain-change / pressure path. In addition, the September 2020 dataset also revealed the existence of small but measurable strain changes as consequence of pressure decline during production. These strain changes also correlate well with the presence of producing clusters, but the strain-rate signals are opposite to that obtained during shut-in and reopening operations. Although Downloaded from http://onepetro.org/URTECONF/proceedings-pdf/21URTC/2-21URTC/D021S031R002/2477551/urtec-2021-5408-ms.pdf/1 by Carol Worster on 28 February 2022 URTeC 5408 2 we are still in the early stages of exploring the potential of this novel FO technique, we believe that the highly detailed information contained in the measurement of strain changes using DSS-RFS during production can significantly improve our understanding of near-wellbore hydraulic fracture characteristics and the relationships between stimulation and production from unconventional oil and gas wells.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2024

All about the neutron from lattice QCD

I describe how simulations of lattice QCD using the path integral formulation provide the two basic quantum mechanical properties of QCD, its ground state in which correlation functions are calculated, and Fock state wavefunctions between which matrix elements of operators are calculated. Both constructs are stochastic, so unfortunately one gets no intuitive picture or even qualitative understanding of what they look like, nevertheless they contain and display all the subtleties of the quantum field theory. Today, these simulations provide many quantities that are impacting phenomenology and experiments. I illustrate the methods and the steps in the analysis using, as examples, three observables: the isovector charges of the nucleon, the contribution of the quark’s intrinsic spin to the nucleon spin, and the pion-nucleon sigma term.

Gupta, Rajan (ORCID:0000000317843058)↗
DOE OSTI2020

Molecular Optoelectronics (Final Technical Report)

The project developed new theoretical tools for analysis of nanodevices subjected to external optical and bias driving. Traditional theoretical techniques for molecular optoelectronics are either based on kinetic schemes or utilize quasiparticle description. The former fails to account for quantum mechanics of the system-bath interface and may fail qualitatively when used in open interacting systems. The latter is inconvenient in (usual for molecular optical spectroscopy) many body states description of the system. We developed a new technique - the Hubbard nonequilibrium Green's functions method - which allows to avoid shortcomings of standard theoretical approaches. The Hubbard NEGF was applied to analysis of experimental measurements of photoinduced current and bias-induced electroluminescence in STM molecular junctions. We also demonstrated practical usefulness of the Hubbard NEGF within newly proposed universal theory of current-induced forces for nonadiabatic molecular dynamics which generalizes celebrated Head-Gordon and Tully expression for electronic friction. Finally, following latest trends in laser techniques we studied local responses (local fluxes and local noise spectroscopy) of biased junctions as a source of information not accessible by total responses (total fluxes and noises) of the system.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1963

Detection of Extraterrestrial Life. Method II- Optical Rotatory Dispersion

The object of this study is to develop polarimetric methods to detect the presence of DNA (deoxyribonucleic acid) or its congeners in soil suspensions, and through these methods determine the existence of life (as known terrestrially) on other planets. The cotton region associated with optically active organic compounds is being used to detect and characterize the compounds above. An apparatus has been designed and assembled which can measure optical rotations in systems which strongly attenuate incident-polarized, monochromatic light. This instrument was used to measure the optical rotatory dispersion spectra of nucleosides, a polynucleotide, and proteins whose optical density at 260 microns approached 1.0. This work is discussed in the final report on Contract NASR-85, Detection of Extraterrestrial Life, Method II: Optical Rotatory Dispersion. Recent work in Melpar laboratories has reaffirmed these rotatory dispersion spectra. Based upon the analysis of the optical components associated with this apparatus, however, these measurements must be considered as qualitative rather than quantitative. The reason for this is discussed in greater detail subsequently in this report. In addition, an evaluation of the theoretical and instrumental aspects of making rotatory-dispersion measurements in the cotton region has resulted in a procedure for measuring optical rotation.

LIFE DETECTOR↗
NASA NTRS1971

Experiment S007: Cloud top spectrometry

During the Gemini 5 mission, 26 spectrographic observations on various cloud types were obtained using the oxygen A band (7600 A). An example of the types of spectrum and photograph involved represents a cloud in the intertropical convergence zone. Densitometer traces of the spectra of three types of clouds (high, medium, and low) are shown. It was apparent qualitatively that radiation transmission in the oxygen band for a high cloud was much greater than that for a low cloud. The results proved the feasibility of cloud altitude measurements from a spacecraft by this method.

Saiedy, F.↗
NASA NTRS1978

Experiments on strong interactions between solitary waves

Experiments on the interaction between solitary shallow-water waves propagating in the same direction have been performed in a rectangular channel. Two methods were devised to compensate for the dissipation of the waves in order to compare results with Hirota's (1971) solution for the collision of solitons described by the Korteweg-de Vries equation. Both qualitative and quantitative agreement with theory is obtained using the proposed corrections for wave damping.

Weidman, P. D.↗
NASA NTRS1990

Navier-Stokes predictions of the flowfield around the F-18 (HARV) wing and fuselage at large incidence

In support of the NASA High Alpha Technology Program, Navier-Stokes solutions have been obtained using the Chimera overset grid scheme for flow over the wing, fuselage, and wing leading-edge extension (LEX) of the F/A-18 High Alpha Research Vehicle (HARV) at high incidence. Solutions are also presented for flow over the fuselage forebody at high angles of attack. The solutions are for turbulent flows at high-Reynolds-number flight-test conditions, and are compared with available qualitative and quantitative experimental data. Comparisons of predicted surface flow patterns, off-surface flow visualization, and surface-pressure distributions are in good agreement with flight-test data. The ability of the numerical method to predict the bursting of the LEX vortex as it encounters the adverse pressure gradient field of the wing is demonstrated, and the capability of predicting high-angle-of-attack aerodynamics around realistic aircraft configurations is established.

Cummings, Russell M.↗
NASA NTRS1990

Numerical simulation of high-incidence flow over the F-18 aircraft

Navier-Stokes solutions have been obtained using the Chimera overset grid scheme for flow over the wing, fuselage, and wing leading-edge extension (LEX) of the F-18 aircraft at high incidence. Solutions are also presented for flow over the fuselage forebody at high angles of attack. The solutions are for turbulent flows at high-Reynolds number flight-test conditions, and are compared with available qualitative and quantitative experimental data. Comparisons of predicted surface flow patterns, off-surface flow visualizations, and surface-pressure distributions are in good agreement with flight-test data. The ability of the numerical method to predict the bursting of the LEX vortex as it encounters the adverse pressure gradient field of the wing is demonstrated.

Cummings, Russell M.↗
NASA NTRS1991

Steps toward determination of the size and structure of the broad-line region in active galactic nuclei. II - An intensive study of NGC 5548 at optical wavelengths

A large, international program of ground-based optical spectroscopy and photometry of the variable Seyfert 1 galaxy NGC 5548 undertaken in support of an IUE monitoring campaign is described. This contribution presents the data base and describes the methods used to correct for systematic differences between spectra from different sources. Optical continuum and H-beta emission-line light curves are derived from the spectra. The behavior of the optical continuum is qualitatively the same as the behavior of the ultraviolet continuum. Cross-correlation of the ultraviolet and optical continuum measurements does not reveal any significant lag between them. The h-beta emission-line variations show the same basic pattern as seen in the continuum and ultraviolet emission lines, with H-beta lagging behind the continuum by about 20 days. This is significantly larger than the about 10 day lag deduced for Ly-alpha.

Peterson, B. M.↗
NASA NTRS1955

Theoretical Prediction of Pressure Distributions on Nonlifting Airfoils at High Subsonic Speeds

Theoretical pressure distributions on nonlifting circular-arc airfoils in two-dimensional flows with high subsonic free-stream velocity are found by determining approximate solutions, through an iteration process, of an integral equation for transonic flow proposed by Oswatitsch. The integral equation stems directly from the small-disturbance theory for transonic flow. This method of analysis possesses the advantage of remaining in the physical, rather than the hodograph, variable and can be applied in airfoils having curved surfaces. After discussion of the derivation of the integral equation and qualitative aspects of the solution, results of calculations carried out for circular-arc airfoils in flows with free-stream Mach numbers up to unity are described. These results indicate most of the principal phenomena observed in experimental studies.

Spreiter, John R↗
DOE OSTI2023

Correlations between flow and transverse momentum in Xe + Xe and Pb + Pb collisions at the LHC with the ATLAS detector: A probe of the heavy-ion initial state and nuclear deformation

The correlations between flow harmonics v n for n = 2, 3, and 4 and mean transverse momentum [p T ] in 129 Xe + 129 Xe and 208 Pb + 208 Pb collisions at $\sqrt{s}$ = 5.44 and 5.02 TeV, respectively, are measured using charged particles with the ATLAS detector. The correlations are potentially sensitive to the shape and size of the initial geometry, nuclear deformation, and initial momentum anisotropy. The effects from nonflow and centrality fluctuations are minimized, respectively, via a subevent cumulant method and an event-activity selection based on particle production at very forward rapidity. The v n -[p T ] correlations show strong dependencies on centrality, harmonic number n, p T , and pseudorapidity range. Current models qualitatively describe the overall centralityand system-dependent trends but fail to quantitatively reproduce all features of the data. In central collisions, where models generally show good agreement, the v 2 -[p T ] correlations are sensitive to the triaxiality of the quadruple deformation. Comparison of the model with the Pb + Pb and Xe + Xe data confirms that the 129 Xe nucleus is a highly deformed triaxial ellipsoid that has neither a prolate nor oblate shape. This provides strong evidence for a triaxial deformation of the 129 Xe nucleus from high-energy heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Data Package of Results from Salt Spill Testing

This document provides or identifies the full suite of data that was measured in laboratory salt spill tests on molten salt spreading and heat transfer, molten salt flowing and freezing in tubing, stainless steel corrosion kinetics in molten salt, and molten salt splashing and aerosol generation. The background, motivation, and methods for the work are explained in detail in an accompanying report (Thomas and Jackson, 2021), which includes representative results for all measurements. Quantitative data are tabulated to facilitate use in follow-on calculations and qualitative data in the form of visual and infrared video files are indexed for reference.

36 MATERIALS SCIENCE↗