Training Machine learned Interatomic Potentials to Experimental Data
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Electron scattering by molecules. II - Experimental methods and data
Experimental techniques for measuring electron-molecule collision cross sections are briefly summarized. A survey of the available experimental cross section data is presented. The emphasis here is on elastic scattering, rotational, vibrational and electronic excitations, total electron scattering, and momentum transfer in the few eV to few hundred eV impact energy range. Reference is made to works concerned with high energy electron scattering, innershell and multi-electron excitations, conicidence methods and electron scattering in laser fields.
Trajmar, S.↗
Advective gas flow in bentonite: Development and comparison of enhanced multi-phase numerical approaches
Understanding the impact of repository gas, generated from degradation of waste and its interaction with the host rock, is essential when assessing the performance and safety function of long-term disposal systems for radioactive waste. Numerical models based on conventional multi-phase flow theory have historically been applied to predict the outcome and impact of gas flow on different repository components. However, they remain unable to describe the full complexity of the physical processes observed in water-saturated experiments (e.g., creation of dilatant pathways) and thus, the development of novel representations for their description is required when assessing fully saturated clay-based systems. This was the primary focus of Task A within the international cooperative project DECOVALEX-2019 (D-2019) and refinement of these approaches is the primary focus of this study (Task B in the current phase of DECOVALEX-2023). This paper summarises development of enhanced numerical representations of key processes and compares the performance of each model against high-quality laboratory test data. Experimental data reveals that gas percolation in water-saturated compacted bentonite is characterised by four key features: (i) a quiescence phase, followed by (ii) the gas breakthrough, which leads to a (iii) peak value, which is then followed by (iv) a negative decay. Three models based on the multiphase flow theory have been developed. These models can provide good initial values and reasonable responses for gas breakthrough (although some of them still predict a too-smooth response). Peak gas pressure values are in general reasonably well captured, although maximum radial stress differences are observed at 48 mm from the base of the sample. Here, numerical peak values of 12.8 MPa are predicted, whereas experimental values are about 11 MPa. These models are also capable of providing a reasonable representation of the negative pressure decay following peak pressure. However, other key specific features (such as the timing of gas breakthrough) still require a better representation. The model simulations and their comparison with experimental data show that these models need to be further improved with respect to model parameter calibration, the numerical representation of spatial heterogeneities in material properties and flow localisation, and the upscaling of the related physical processes and parameters. To further understand gas flow localisation, a new conceptual model has been developed, which shows that discrete channels can possibly be induced through the instability of gas-bentonite interface during gas injection, thus providing a new perspective for modeling gas percolation in low-permeability deformable media.
58 GEOSCIENCES↗
CFD Model Of The Transonic Dynamics Tunnel With Applications
This paper presents the Computational Fluid Dynamics (CFD) model of the flow in the NASA Langley Research Center Transonic Dynamics Tunnel (TDT) with some recent applications. The TDT is a continuous-flow, closed circuit, slotted-test-section wind tunnel with a 16- by 16-foot test section with cropped corners. The tunnel was originally built as the 19-ft Pressure Tunnel in 1938, but it was converted to the current transonic tunnel in the 1950s, with capabilities to use either air or heavy gas at pressures from atmosphere down to near vacuum. In this study, experimental data acquired in the empty tunnel using R-134a as the test medium was used to calibrate the computational data. Experimental data from a recent TDT test of a full-span fighter configuration in air was then selected for comparison with the numerical data. During this test, the configuration experienced a flutter event in the transonic flow regime. Numerically, the flutter event is simulated both inside the CFD model of the TDT and in a classical free-air model. The preliminary results show that the wind-tunnel walls do not affect flutter prediction.
Chwalowski, Pawel↗
Correlation of analytical and experimental hot structure vibration results
High surface temperatures and temperature gradients can affect the vibratory characteristics and stability of aircraft structures. Aircraft designers are relying more on finite-element model analysis methods to ensure sufficient vehicle structural dynamic stability throughout the desired flight envelope. Analysis codes that predict these thermal effects must be correlated and verified with experimental data. Experimental modal data for aluminum, titanium, and fiberglass plates heated at uniform, nonuniform, and transient heating conditions are presented. The data show the effect of heat on each plate's modal characteristics, a comparison of predicted and measured plate vibration frequencies, the measured modal damping, and the effect of modeling material property changes and thermal stresses on the accuracy of the analytical results at nonuniform and transient heating conditions.
Kehoe, Michael W.↗
Assessment of an Explicit Algebraic Reynolds Stress Model
This study assesses an explicit algebraic Reynolds stress turbulence model in the in the three-dimensional Reynolds averaged Navier-Stokes (RANS) solver, ISAAC (Integrated Solution Algorithm for Arbitrary Con gurations). Additionally, it compares solutions for two select configurations between ISAAC and the RANS solver PAB3D. This study compares with either direct numerical simulation data, experimental data, or empirical models for several different geometries with compressible, separated, and high Reynolds number flows. In general, the turbulence model matched data or followed experimental trends well, and for the selected configurations, the computational results of ISAAC closely matched those of PAB3D using the same turbulence model.
Carlson, Jan-Renee↗
The Influence of Roughness on Gear Surface Fatigue
Gear working surfaces are subjected to repeated rolling and sliding contacts, and often designs require loads sufficient to cause eventual fatigue of the surface. This research provides experimental data and analytical tools to further the understanding of the causal relationship of gear surface roughness to surface fatigue. The research included evaluations and developments of statistical tools for gear fatigue data, experimental evaluation of the surface fatigue lives of superfinished gears with a near-mirror quality, and evaluations of the experiments by analytical methods and surface inspections. Alternative statistical methods were evaluated using Monte Carlo studies leading to a final recommendation to describe gear fatigue data using a Weibull distribution, maximum likelihood estimates of shape and scale parameters, and a presumed zero-valued location parameter. A new method was developed for comparing two datasets by extending the current methods of likelihood-ratio based statistics. The surface fatigue lives of superfinished gears were evaluated by carefully controlled experiments, and it is shown conclusively that superfinishing of gears can provide for significantly greater lives relative to ground gears. The measured life improvement was approximately a factor of five. To assist with application of this finding to products, the experimental condition was evaluated. The fatigue life results were expressed in terms of specific film thickness and shown to be consistent with bearing data. Elastohydrodynamic and stress analyses were completed to relate the stress condition to fatigue. Smooth-surface models do not adequately explain the improved fatigue lives. Based on analyses using a rough surface model, it is concluded that the improved fatigue lives of superfinished gears is due to a reduced rate of near-surface micropitting fatigue processes, not due to any reduced rate of spalling (sub-surface) fatigue processes. To complete the evaluations, surface inspection were completed. The surface topographies of the ground gears changed substantially due to running, but the topographies of the superfinished gears were essentially unchanged with running.
Krantz, Timothy↗
Are some chondrule rims formed by impact processes? - Observations and experiments
The ability of high-speed impacts into a parent body regolith to account for the textures and compositions observed for rims on some chondrules is presently supported by both observational and experimental data. Experimental results obtained with a light-gas gun encompass recovered-grain characteristics ranging from fragmented projectile grains mixed with melted aerogel, demonstrating that rim-like thermal and mechanical alterations of projectiles may be due to a high-velocity encounter with a low density target. Irrespective of conclusions for other types of rims, granular and opaque rim characteristics seem inconsistent with nebular condensation.
Bunch, T. E.↗
An extensive ab initio study of the structures, vibrational spectra, quadratic force fields, and relative energetics of three isomers of Cl2O2
Quantum mechanical computational methods are employed for an ab initio investigation of: (1) the molecular properties of the lowest isomers of the ClO dimer; and (2) predicted molecular and thermochemical properties. Techniques employed include electron correlation and particularly singles and doubles coupled-cluster (CCSD) theory with or without perturbational estimates of the effects of connected triple excitations. The isomers ClOClO and ClClO2 are found to have higher energies than the ClOOCl isomer, and the theoretical vibrational frequencies of the isomers are well correlated with experimental data. Experimental values of the heat of formation for the isomers are also compared with calculations based on an isodesmic reaction with Cl2O, H2O, and HOOH.
Lee, Timothy J.↗
Damping formulas and experimental values of damping in flutter models
The problem of determining values of structural damping for use in flutter calculations is discussed. The concept of equivalent viscous damping is reviewed and its relation to the structural damping coefficient g introduced in NACA Technical Report No. 685 is shown. The theory of normal modes is reviewed and a number of methods are described for separating the motions associated with different modes. Equations are developed for use in evaluating the damping parameters from experimental data. Experimental results of measurements of damping in several flutter models are presented.
Coleman, Robert P↗
Overview of X-38 Hypersonic Wind Tunnel Data and Comparison with Numerical Results
A NASA team of engineers has been organized to design a crew return vehicle for returning International Space Station crew members from orbit. The hypersonic characteristics of this X-23/X-2&4 derived crew return vehicle (designated X-38) are being evaluated in various wind tunnels in support of this effort. Aerodynamic data has been acquired in three NASA hypersonic facilities at Mach 20, and Mach 6. Computational Fluid Dynamics tools have been applied at the appropriate wind tunnel conditions to make comparisons with portions of this data. Experimental data from the Mach 6 Air and CF4 facilities illustrate a net positive pitching moment increment due to density ratio, as well as increased elevon effectiveness. Chemical nonequilibrium computational fluid dynamics solutions at flight conditions reinforce this conclusion.
Campbell, Charles H.↗
Design Enhancements of the Two-Dimensional, Dual Throat Fluidic Thrust Vectoring Nozzle Concept
A Dual Throat Nozzle fluidic thrust vectoring technique that achieves higher thrust-vectoring efficiencies than other fluidic techniques, without sacrificing thrust efficiency has been developed at NASA Langley Research Center. The nozzle concept was designed with the aid of the structured-grid, Reynolds-averaged Navier-Stokes computational fluidic dynamics code PAB3D. This new concept combines the thrust efficiency of sonic-plane skewing with increased thrust-vectoring efficiencies obtained by maximizing pressure differentials in a separated cavity located downstream of the nozzle throat. By injecting secondary flow asymmetrically at the upstream minimum area, a new aerodynamic minimum area is formed downstream of the geometric minimum and the sonic line is skewed, thus vectoring the exhaust flow. The nozzle was tested in the NASA Langley Research Center Jet Exit Test Facility. Internal nozzle performance characteristics were defined for nozzle pressure ratios up to 10, with a range of secondary injection flow rates up to 10 percent of the primary flow rate. Most of the data included in this paper shows the effect of secondary injection rate at a nozzle pressure ratio of 4. The effects of modifying cavity divergence angle, convergence angle and cavity shape on internal nozzle performance were investigated, as were effects of injection geometry, hole or slot. In agreement with computationally predicted data, experimental data verified that decreasing cavity divergence angle had a negative impact and increasing cavity convergence angle had a positive impact on thrust vector angle and thrust efficiency. A curved cavity apex provided improved thrust ratios at some injection rates. However, overall nozzle performance suffered with no secondary injection. Injection holes were more efficient than the injection slot over the range of injection rates, but the slot generated larger thrust vector angles for injection rates less than 4 percent of the primary flow rate.
Flamm, Jeffrey D.↗
Analysis of Ice Mass Growth Over Time on the CRM65 Midspan Hybrid Model
The Aeronautics Research Mission Directorate at NASA is developing and applying tools to enable future technologies towards sustainable flight. Aircraft icing has been identified as a potential barrier to entry into service for innovative designs necessitating improvements to computational ice accretion tools. NASA is developing the Glenn Icing Computational Environment (GlennICE) to address deficiencies in the computational modeling capabilities of previously developed ice accretion solvers. To benchmark and improve the ability to model highly three-dimensional ice accretion, high quality validation data against experimental data is required. The CRM65 Midspan Hybrid geometry was previously tested at the NASA Icing Research Tunnel to generate experimental data for swept wing geometries typical for commercial transport aircraft. As a part of a 2018 icing test campaign, experimental data characterizing the relationship between ice accretion time and ice mass growth was obtained and can be leveraged for use in validation of computational tools. The desire for computational ice accretion solvers to predict ice shapes profiles accreted experimentally has often overshadowed the comparison to the mass and bulk volume of ice accreted. To address this deficiency, an analysis is presented in which GlennICE is applied to simulations of the CRM65 Midspan Hybrid model tested in the NASA Icing Research Tunnel. Results from the computational fluid dynamics simulations compared favorably to the experimental pressure coefficient data, thus validating the modeling setup. The experimental data showed excellent repeatability for the 15.0 minute accretion time. The comparisons between the experimental and computational ice mass over time showed good agreement up to 10.0 minutes after which the ice mass was underpredicted. The experimental ice mass was largely linear with some nonlinear data. The bulk volume of ice accreted experimentally compared well to GlennICE for the scanned ice shapes and mean combined cross section ice shapes, but was underpredicted for the maximum combined cross section ice shapes at longer accretion times. The experimental minimum combined cross section, mean combined cross section, and maximum combined cross section profiles when compared to GlennICE show good agreement for the mean combined cross section up to 15.0 minutes. The analyses show that with a single-shot method, GlennICE currently underpredicts the ice mass for longer accretion times, is not able to match the bulk volume of the maximum combined cross section due to dominating scallop features, and future work is required to generate a more generalized ice bulk density model.
Icing↗
Analysis of Ice Mass Growth Over Time on the CRM65 Midspan Hybrid Model
The Aeronautics Research Mission Directorate at NASA is developing and applying tools to enable future technologies towards sustainable flight. Aircraft icing has been identified as a potential barrier to entry into service for innovative designs necessitating improvements to computational ice accretion tools. NASA is developing the Glenn Icing Computational Environment (GlennICE) to address deficiencies in the computational modeling capabilities of previously developed ice accretion solvers. To benchmark and improve the ability to model highly three-dimensional ice accretion, high quality validation data against experimental data is required. The CRM65 Midspan Hybrid geometry was previously tested at the NASA Icing Research Tunnel to generate experimental data for swept wing geometries typical for commercial transport aircraft. As a part of a 2018 icing test campaign, experimental data characterizing the relationship between ice accretion time and ice mass growth was obtained and can be leveraged for use in validation of computational tools. The desire for computational ice accretion solvers to predict ice shapes profiles accreted experimentally has often overshadowed the comparison to the mass and bulk volume of ice accreted. To address this deficiency, an analysis is presented in which GlennICE is applied to simulations of the CRM65 Midspan Hybrid model tested in the NASA Icing Research Tunnel. Results from the computational fluid dynamics simulations compared favorably to the experimental pressure coefficient data, thus validating the modeling setup. The experimental data showed excellent repeatability for the 15.0 minute accretion time. The comparisons between the experimental and computational ice mass over time showed good agreement up to 10.0 minutes after which the ice mass was underpredicted. The experimental ice mass was largely linear with some nonlinear data. The bulk volume of ice accreted experimentally compared well to GlennICE for the scanned ice shapes and mean combined cross section ice shapes, but was underpredicted for the maximum combined cross section ice shapes at longer accretion times. The experimental minimum combined cross section, mean combined cross section, and maximum combined cross section profiles when compared to GlennICE show good agreement for the mean combined cross section up to 15.0 minutes. The analyses show that with a single-shot method, GlennICE currently underpredicts the ice mass for longer accretion times, is not able to match the bulk volume of the maximum combined cross section due to dominating scallop features, and future work is required to generate a more generalized ice bulk density model.
Icing↗
Analysis of STS-2 experimental heating rates and transition data
Experimental laminar and 'fully' turbulent windward-ray heating rates obtained from the second Space Shuttle flight are compared with predicted rates based on equilibrium-air approximate and detailed analyses. A comparison of the results of the prediction techniques yield discrepancies of approximately 10 percent. The experimental laminar heating rates for altitudes greater than 67 km are as much as 35 percent lower than the results of the approximate code over the first 40 percent of the shuttle length. The approximate equilibrium predictions are in good agreement with these laminar data beyond the 40-percent station and over the entire shuttle at altitudes lower than 67 km. However, recent results of a detailed viscous-shock-layer nonequilibrium code indicate significant departures, especially at high altitudes, from the equilibrium state. Since the comparison of these predicted values and the data result in some currently unresolved questions, an engineering correlation of the predictions for use in the approximate code is not feasible at this time. Factors which may affect the comparisons of data and the nonequilibrium predictions are considered. The turbulent heating comparisons are good and boundary-layer transition data are compared with a current boundary-layer transition criterion.
Zoby, E. V.↗
Deep-Learning Electron Diffractive Imaging
Here, we report the development of deep-learning coherent electron diffractive imaging at subangstrom resolution using convolutional neural networks (CNNs) trained with only simulated data. We experimentally demonstrate this method by applying the trained CNNs to recover the phase images from electron diffraction patterns of twisted hexagonal boron nitride, monolayer graphene, and a gold nanoparticle with comparable quality to those reconstructed by a conventional ptychographic algorithm. Fourier ring correlation between the CNN and ptychographic images indicates the achievement of a resolution in the range of 0.70 and 0.55 Å. We further develop CNNs to recover the probe function from the experimental data. The ability to replace iterative algorithms with CNNs and perform real-time atomic imaging from coherent diffraction patterns is expected to find applications in the physical and biological sciences.
47 OTHER INSTRUMENTATION↗
Estimating uncertainty: A Bayesian approach to modelling photosynthesis in C3 leaves
The Farquhar-von Caemmerer-Berry (FvCB) model is extensively used to model pho-tosynthesis from gas exchange measurements. Since its publication, many methods have been developed to measure, or more accurately estimate, parameters of this model. Here, we have created a tool that uses Bayesian statistics to fit photosyn-thetic parameters using concurrent gas exchange and chlorophyll fluorescence mea-surements whilst evaluating the reliability of the parameter estimation. We have tested this tool on synthetic data and experimental data from rice leaves. Our results indicate that reliable parameter estimation can be achieved whilst only keeping one parameter, Km, that is, Michaelis constant for CO2 by Rubisco, prefixed. Additionally, we show that including detailed low CO2 measurements at low light levels increases reliability and suggests this as a new standard measurement protocol. By providing an estimated distribution of parameter values, the tool can be used to evaluate the quality of data from gas exchange and chlorophyll fluorescence measurement proto-cols. Compared to earlier model fitting methods, the use of a Bayesian statistics-based tool minimizes human interaction during fitting, reducing the subjectivity which is essential to most existing tools. A user friendly, interactive Bayesian tool script is provided.
Bayesian statistics, leaf photosynthesis, mesophyl↗
Development of Data Quality Ratings for Experimental Alloy Data under DOE's eXtremeMAT Consortium
Presented by LRST at DOE Data Days, 10/5
Wenzlick, Madison Z.↗