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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Freely Expanding Knots of X-Ray-emitting Ejecta in Kepler’s Supernova Remnant

We report measurements of proper motion, radial velocity, and elemental composition for 14 compact X-ray-bright knots in Kepler’s supernova remnant (SNR) using archival Chandra data. The knots with the highest speed show both large proper motions ( μ ∼ 0.″11–0.″14 yr{sup −1}) and high radial velocities ( v ∼ 8700–10,020 km s{sup −1}). For these knots the estimated space velocities (9100 km s{sup −1} ≲ v {sub 3D} ≲ 10,400 km s{sup −1}) are similar to the typical Si velocity seen in supernovae (SNe) Ia near maximum light. High-speed ejecta knots appear only in specific locations and are morphologically and kinematically distinct from the rest of the ejecta. The proper motions of five knots extrapolate back over the age of Kepler’s SNR to a consistent central position. This new kinematic center agrees well with previous determinations, but is less subject to systematic errors and denotes a location about which several prominent structures in the remnant display a high degree of symmetry. These five knots are expanding at close to the free expansion rate (expansion indices of 0.75 ≲ m ≲ 1.0), which we argue indicates either that they were formed in the explosion with a high density contrast (more than 100 times the ambient density) or that they have propagated through regions of relatively low density ( n {sub H} < 0.1 cm{sup −3}) in the ambient medium. X-ray spectral analysis shows that the undecelerated knots have high Si and S abundances, a lower Fe abundance, and very low O abundance, pointing to an origin in the partial Si-burning zone, which occurs in the outer layer of the exploding white dwarf for models of SNe Ia. Other knots show lower speeds and expansion indices consistent with decelerated ejecta knots or features in the ambient medium overrun by the forward shock. Our new accurate location for the explosion site has well-defined positional uncertainties, allowing for a great reduction in the area to be searched for faint surviving donor stars under non-traditional single-degenerate SNe Ia scenarios; because of the lack of bright stars in the search area the traditional scenario remains ruled out.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Evaluation of obstacle modelling approaches for resource assessment and small wind turbine siting: case study in the northern Netherlands

Abstract. Growth in adoption of distributed wind turbines for energy generation is significantly impacted by challenges associated with siting and accurate estimation of the wind resource. Small turbines, at hub heights of 40 m or less, are greatly impacted by terrestrial obstacles such as built structures and vegetation that can cause complex wake effects. While some progress in high-fidelity complex fluid dynamics (CFD) models has increased the potential accuracy for modelling the impacts of obstacles on turbulent wind flow, these models are too computationally expensive for practical siting and resource assessment applications. To understand the efficacy of available models in situ, this study evaluates classic and commonly used methods alongside new state-of-the-art lower-order models derived from CFD simulations and machine learning approaches. This evaluation is conducted using a subset of an extensive original dataset of measurements from more than 300 operational wind turbines in the northern Netherlands. The results show that data-driven methods (e.g. machine learning and statistical modelling) are most effective at predicting production at real sites with an average error in annual energy production of 2.5 %. When sufficient data may not be available de novo to support these data-driven approaches, models derived from high-fidelity simulations show promise and reliably outperform classic methods. On average these models have 6.3 %–11.5 % error compared with 26 % for classic methods and 27 % baseline error for reanalysis data without obstacle correction. While more performant on average, these methods are also sensitive to the quality of obstacle descriptions and reanalysis inputs.

17 WIND ENERGY↗
NASA NTRS1995

Microwave Resonator Measurements of Atmospheric Absorption Coefficients: A Preliminary Design Study

A preliminary design study examined the feasibility of using microwave resonator measurements to improve the accuracy of atmospheric absorption coefficients and refractivity between 18 and 35 GHz. Increased accuracies would improve the capability of water vapor radiometers to correct for radio signal delays caused by Earth's atmosphere. Calibration of delays incurred by radio signals traversing the atmosphere has applications to both deep space tracking and planetary radio science experiments. Currently, the Cassini gravity wave search requires 0.8-1.0% absorption coefficient accuracy. This study examined current atmospheric absorption models and estimated that current model accuracy ranges from 5% to 7%. The refractivity of water vapor is known to 1% accuracy, while the refractivity of many dry gases (oxygen, nitrogen, etc.) are known to better than 0.1%. Improvements to the current generation of models will require that both the functional form and absolute absorption of the water vapor spectrum be calibrated and validated. Several laboratory techniques for measuring atmospheric absorption and refractivity were investigated, including absorption cells, single and multimode rectangular cavity resonators, and Fabry-Perot resonators. Semi-confocal Fabry-Perot resonators were shown to provide the most cost-effective and accurate method of measuring atmospheric gas refractivity. The need for accurate environmental measurement and control was also addressed. A preliminary design for the environmental control and measurement system was developed to aid in identifying significant design issues. The analysis indicated that overall measurement accuracy will be limited by measurement errors and imprecise control of the gas sample's thermodynamic state, thermal expansion and vibration- induced deformation of the resonator structure, and electronic measurement error. The central problem is to identify systematic errors because random errors can be reduced by averaging. Calibrating the resonator measurements by checking the refractivity of dry gases which are known to better than 0.1% provides a method of controlling the systematic errors to 0.1%. The primary source of error in absorptivity and refractivity measurements is thus the ability to measure the concentration of water vapor in the resonator path. Over the whole thermodynamic range of interest the accuracy of water vapor measurement is 1.5%. However, over the range responsible for most of the radio delay (i.e. conditions in the bottom two kilometers of the atmosphere) the accuracy of water vapor measurements ranges from 0.5% to 1.0%. Therefore the precision of the resonator measurements could be held to 0.3% and the overall absolute accuracy of resonator-based absorption and refractivity measurements will range from 0.6% to 1.

Walter, Steven J.↗
NASA NTRS2012

General MACOS Interface for Modeling and Analysis for Controlled Optical Systems

The General MACOS Interface (GMI) for Modeling and Analysis for Controlled Optical Systems (MACOS) enables the use of MATLAB as a front-end for JPL s critical optical modeling package, MACOS. MACOS is JPL s in-house optical modeling software, which has proven to be a superb tool for advanced systems engineering of optical systems. GMI, coupled with MACOS, allows for seamless interfacing with modeling tools from other disciplines to make possible integration of dynamics, structures, and thermal models with the addition of control systems for deformable optics and other actuated optics. This software package is designed as a tool for analysts to quickly and easily use MACOS without needing to be an expert at programming MACOS. The strength of MACOS is its ability to interface with various modeling/development platforms, allowing evaluation of system performance with thermal, mechanical, and optical modeling parameter variations. GMI provides an improved means for accessing selected key MACOS functionalities. The main objective of GMI is to marry the vast mathematical and graphical capabilities of MATLAB with the powerful optical analysis engine of MACOS, thereby providing a useful tool to anyone who can program in MATLAB. GMI also improves modeling efficiency by eliminating the need to write an interface function for each task/project, reducing error sources, speeding up user/modeling tasks, and making MACOS well suited for fast prototyping.

Sigrist, Norbert↗
NASA NTRS2016

Application of Interval Predictor Models to Space Radiation Shielding

This paper develops techniques for predicting the uncertainty range of an output variable given input-output data. These models are called Interval Predictor Models (IPM) because they yield an interval valued function of the input. This paper develops IPMs having a radial basis structure. This structure enables the formal description of (i) the uncertainty in the models parameters, (ii) the predicted output interval, and (iii) the probability that a future observation would fall in such an interval. In contrast to other metamodeling techniques, this probabilistic certi cate of correctness does not require making any assumptions on the structure of the mechanism from which data are drawn. Optimization-based strategies for calculating IPMs having minimal spread while containing all the data are developed. Constraints for bounding the minimum interval spread over the continuum of inputs, regulating the IPMs variation/oscillation, and centering its spread about a target point, are used to prevent data over tting. Furthermore, we develop an approach for using expert opinion during extrapolation. This metamodeling technique is illustrated using a radiation shielding application for space exploration. In this application, we use IPMs to describe the error incurred in predicting the ux of particles resulting from the interaction between a high-energy incident beam and a target.

Crespo, Luis G.↗
NASA NTRS1994

Measurement of Residual Flexibility for Substructures Having Prominent Flexible Interfaces

Verification of a dynamic model of a constrained structure requires a modal survey test of the physical structure and subsequent modification of the model to obtain the best agreement possible with test data. Constrained-boundary or fixed-base testing has historically been the most common approach for verifying constrained mathematical models, since the boundary conditions of the test article are designed to match the actual constraints in service. However, there are difficulties involved with fixed-base testing, in some cases making the approach impractical. It is not possible to conduct a truly fixed-base test due to coupling between the test article and the fixture. In addition, it is often difficult to accurately simulate the actual boundary constraints, and the cost of designing and constructing the fixture may be prohibitive. For use when fixed-base testing proves impractical or undesirable, alternate free-boundary test methods have been investigated, including the residual flexibility technique. The residual flexibility approach has been treated analytically in considerable detail and has had limited frequency response measurements for the method. This concern is well-justified for a number of reasons. First, residual flexibilities are very small numbers, typically on the order of 1.0E-6 in/lb for translational diagonal terms, and orders of magnitude smaller for off-diagonal values. This poses difficulty in obtaining accurate and noise-free measurements, especially for points removed from the excitation source. A second difficulty encountered in residual measurements lies in obtaining a clean residual function in the process of subtracting synthesized modal data from a measured response function. Inaccuracies occur since modes are not subtracted exactly, but only to the accuracy of the curve fits for each mode; these errors are compounded with increasing distance from the excitation point. In this paper, the residual flexibility method is applied to a simple structure in both test and analysis. Measured and predicted residual functions are compared, and regions of poor data in the measured curves are described. It is found that for accurate residual measurements, frequency response functions having prominent stiffness lines in the acceleration/force format are needed. The lack of such stiffness lines increases measurement errors. Interface drive point frequency respose functions for shuttle orbiter payloads exhibit dominant stiffness lines, making the residual test approach a good candidate for payload modal tests when constrained tests are inappropriate. Difficulties in extracting a residual flexibility value from noisy test data are discussed. It is shown that use of a weighted second order least-squares curve fit of the measured residual function allows identification of residual flexibility that compares very well with predictions for the simple structure. This approach also provides an estimate of second order residual mass effects.

Tinker, Michael L.↗
DOE OSTI2023

Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state

We aim to improve upon the variational Monte Carlo (VMC) approach for excitations replacing the Jastrow factor by an auxiliary bosonic (AB) ground state and multiplying it by a fermionic component factor. The instantaneous change in imaginary time of an arbitrary excitation in the original interacting fermionic system is obtained by measuring observables via the ground-state distribution of walkers of an AB system that is subject to an auxiliary effective potential. The effective potential is used to (i) drive the AB system’s ground-state configuration space toward the configuration space of the excitations of the original fermionic system and (ii) subtract from a diffusion Monte Carlo (DMC) calculation contributions that can be included in conventional approximations, such as mean-field and configuration interaction (CI) methods. In this novel approach, the AB ground state is treated statistically in DMC, whereas the fermionic component of the original system is expanded in a basis. The excitation energies of the fermionic eigenstates are obtained by sampling a fermion–boson coupling term on the AB ground state. We show that this approach can take advantage of and correct for approximate eigenstates obtained via mean-field calculations or truncated interactions. We demonstrate that the AB ground-state factor incorporates the correlations missed by standard Jastrow factors, further reducing basis truncation errors. Relevant parts of the theory have been tested in soluble model systems and exhibit excellent agreement with exact analytical data and CI and VMC approaches. In particular, for limited basis set expansions and sufficient statistics, AB approaches outperform CI and VMC in terms of basis size for the same systems. The implementation of this method in current codes, despite being demanding, will be facilitated by reusing procedures already developed for calculating ground-state properties with DMC and excitations with VMC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Abundance matching analysis of the emission-line galaxy sample in the extended Baryon Oscillation Spectroscopic Survey

We present the measurements of the small-scale clustering for the emission-line galaxy (ELG) sample from the extended Baryon Oscillation Spectroscopic Survey (eBOSS) in the Sloan Digital Sky Survey IV (SDSS-IV). We use conditional abundance matching method to interpret the clustering measurements from 0.34 to 70 h -1 Mpc. In order to account for the correlation between properties of ELGs and their environment, we add a secondary connection between star formation rate of ELGs and halo accretion rate. Three parameters are introduced to model the ELG [O II ] luminosity and to mimic the target selection of eBOSS ELGs. The parameters in our models are optimized using Markov Chain Monte Carlo (MCMC) method. We find that by conditionally matching star formation rate of galaxies and the halo accretion rate, we are able to reproduce the eBOSS ELG small-scale clustering within 1σ error level. Our best-fitting model shows that the eBOSS ELG sample only consists of ~ 12 per cent of all star-forming galaxies, and the satellite fraction of eBOSS ELG sample is 19.3 per cent. We show that the effect of assembly bias is ~ 20 per cent on the two-point correlation function and ~ 5 per cent on the void probability function at scale of r ~ 20 h -1 Mpc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Shape restricted additive hazards models: Monotone, unimodal, and U‐shape hazard functions

We consider estimation of the semiparametric additive hazards model with an unspecified baseline hazard function where the effect of a continuous covariate has a specific shape but otherwise unspecified. Such estimation is particularly useful for a unimodal hazard function, where the hazard is monotone increasing and monotone decreasing with an unknown mode. A popular approach of the proportional hazards model is limited in such setting due to the complicated structure of the partial likelihood. Our model defines a quadratic loss function, and its simple structure allows a global Hessian matrix that does not involve parameters. Thus, once the global Hessian matrix is computed, a standard quadratic programming method can be applicable by profiling all possible locations of the mode. However, the quadratic programming method may be inefficient to handle a large global Hessian matrix in the profiling algorithm due to a large dimensionality, where the dimension of the global Hessian matrix and number of hypothetical modes are the same order as the sample size. We propose the quadratic pool adjacent violators algorithm to reduce computational costs. The proposed algorithm is extended to the model with a time‐dependent covariate with monotone or U‐shape hazard function. In simulation studies, our proposed method improves computational speed compared to the quadratic programming method, with bias and mean square error reductions. We analyze data from a recent cardiovascular study.

Mathematical & Computational Biology↗
DOE OSTI2022

Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys

The chemisorption energy is an integral aspect of surface chemistry, central to numerous fields such as catalysis, corrosion, and nanotechnology. Electronic-structure-based methods such as the Newns-Anderson model are therefore of great importance in guiding the engineering of material surfaces with optimal properties. However, existing methods are inadequate for interpreting complex, multi-metallic systems. Herein, we introduce a physics-based chemisorption model for alloyed transition metal surfaces employing primarily metal d-band properties that accounts for perturbations in both the substrate and adsorbate electronic states upon interaction. Importantly, we show that adsorbate-induced changes in the adsorption site interact with its chemical environment leading to a second-order response in chemisorption energy with the d-filling of the neighboring atoms. We demonstrate the robustness of the model on a wide range of transition metal alloys with O, N, CH, and Li adsorbates yielding a mean absolute error of 0.13 eV versus density functional theory reference chemisorption energies.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Extracting galactic structure parameters from multivariated density estimation

Multivariate statistical analysis, including includes cluster analysis (unsupervised classification), discriminant analysis (supervised classification) and principle component analysis (dimensionlity reduction method), and nonparameter density estimation have been successfully used to search for meaningful associations in the 5-dimensional space of observables between observed points and the sets of simulated points generated from a synthetic approach of galaxy modelling. These methodologies can be applied as the new tools to obtain information about hidden structure otherwise unrecognizable, and place important constraints on the space distribution of various stellar populations in the Milky Way. In this paper, we concentrate on illustrating how to use nonparameter density estimation to substitute for the true densities in both of the simulating sample and real sample in the five-dimensional space. In order to fit model predicted densities to reality, we derive a set of equations which include n lines (where n is the total number of observed points) and m (where m: the numbers of predefined groups) unknown parameters. A least-square estimation will allow us to determine the density law of different groups and components in the Galaxy. The output from our software, which can be used in many research fields, will also give out the systematic error between the model and the observation by a Bayes rule.

Chen, B.↗
NASA NTRS2008

Probing Inflation via Cosmic Microwave Background Polarimetry

The Cosmic Microwave Background (CMB) has been a rich source of information about the early Universe. Detailed measurements of its spectrum and spatial distribution have helped solidify the Standard Model of Cosmology. However, many questions still remain. Standard Cosmology does not explain why the early Universe is geometrically flat, expanding, homogenous across the horizon, and riddled with a small anisotropy that provides the seed for structure formation. Inflation has been proposed as a mechanism that naturally solves these problems. In addition to solving these problems, inflation is expected to produce a spectrum of gravitational waves that will create a particular polarization pattern on the CMB. Detection of this polarized signal is a key test of inflation and will give a direct measurement of the energy scale at which inflation takes place. This polarized signature of inflation is expected to be -9 orders of magnitude below the 2.7 K monopole level of the CMB. This measurement will require good control of systematic errors, an array of many detectors having the requisite sensitivity, and a reliable method for removing polarized foregrounds, and nearly complete sky coverage. Ultimately, this measurement is likely to require a space mission. To this effect, technology and mission concept development are currently underway.

Chuss, David T.↗
DOE OSTI2021

Charge Radius of Neutron-Deficient Ni 54 and Symmetry Energy Constraints Using the Difference in Mirror Pair Charge Radii

he nuclear root-mean-square charge radius of Ni 54 was determined with collinear laser spectroscopy to be R ( Ni 54 ) = 3.737 ( 3 ) fm . In conjunction with the known radius of the mirror nucleus Fe 54 , the difference of the charge radii was extracted as Δ R ch = 0.049 ( 4 ) fm . Based on the correlation between Δ R ch and the slope of the symmetry energy at nuclear saturation density ( L ), we deduced 21 ≤ L ≤ 88 MeV . The present result is consistent with the L from the binary neutron star merger GW170817, favoring a soft neutron matter EOS, and barely consistent with the PREX-2 result within 1 σ error bands. Our result indicates the neutron-skin thickness of Ca 48 as 0.15–0.21 fm.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Predicting oxidation damage in ultra high-temperature borides: A machine learning approach

Ultra-high temperature (UHT) borides are ceramics materials with melting points above 3000 °C for structural applications in extreme environments. However, at temperatures exceeding 1600 °C and under oxidizing conditions, the material suffers from detrimental degradation. Optimized design and performance of diboride materials under such extreme conditions requires filling the missing composition-microstructure-oxidation gap. This study proposes a computational data-driven framework to connect the processing and microstructure of Ultra-high temperature borides with the oxidation damage. Random Forest Regressor (RFR) model is adopted to forecast the oxide scale thickness developed after oxidation testing based on processing variables and microstructural features. The model trained on a dataset consisting of 107 samples of experimental data extracted from the literature aims to predict oxidation damage. With proper data manipulation and fine model tuning, the predictor could forecast the oxide scale thickness of UHT diborides with a Mean Absolute Error of 37.45 μm and an R-square of 0.83. This model could be used as a high-throughput scheme to design and test new UHT diborides materials computationally. Furthermore, a model with larger composition capabilities could also be developed in the future as more experimental data become available.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Collagen Turnover in Relation to Risk Factors and Hemodynamics in Human Intracranial Aneurysms

Determinants for molecular and structural instability, that is, impending growth or rupture, of intracranial aneurysms (IAs) remain uncertain. To elucidate this, we endeavored to estimate the actual turnover rates of the main molecular constituent in human IA (collagen) on the basis of radiocarbon ( 14 C) birth dating in relation to IA hemodynamics. Collagen turnover rates in excised human IA samples were calculated using mathematical modeling of 14 C birth dating data of collagen in relation to risk factors and histological markers for collagen maturity/turnover in selected IA. Hemodynamics were simulated using image-based computational fluid dynamics. Correlation, logistic regression, and receiver operating characteristic analyses were performed. Collagen turnover rates were estimated in 46 IA (43 patients); computational fluid dynamics could be performed in 20 IA (20 patients). The mean collagen turnover rate (γ) constituted 126% (±1% error) per year. For patients with arterial hypertension, γ was greater than 2600% annually, whereas γ was distinctly lower with 32% (±1% error) per year for patients without risk factors, such as smoking and hypertension. There was a distinct association between histological presence of rather immature collagen in human IA and the presence of modifiable risk factors. Spatial-temporal averaged wall shear stress predicted rapid collagen turnover (odds ratio, 1.6 [95% CI, 1.0–2.7]). Receiver operating characteristic analysis demonstrated a good test accuracy (area under the curve, 0.798 [95% CI, 0.598–0.998]) for average wall shear stress with a threshold ≥4.9 Pa for rapid collagen turnover. Our data indicate that turnover rates and stability of collagen in human IA are strongly associated with the presence of modifiable risk factors and aneurysmal hemodynamics. Finally, these findings underline the importance of strict risk factor modification in patients with unruptured IA. Future should include more detailed risk factor data to establish a more causal understanding of hemodynamics and the rupture risk of individual IA.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2005

Pressure-Sensitive Paint Investigation of Double-Delta Wing Vortex Flow Manipulation

A pressure-sensitive paint (PSP) technique was applied in a wind tunnel experiment in the NASA Langley Research Center 8-Foot Transonic Pressure Tunnel to quantify the effect of wing fillets on the global vortex-induced surface static pressure field about a sharp leading-edge 76 deg/40 deg double delta wing, or strake-wing, model at subsonic and transonic speeds. Global calibrations of the PSP were obtained at M = 0.50, 0.70, 0.85, 0.95, and 1.20, a Reynolds number per unit length of 2.0 million, and angles of attack from 10 degrees to 30 degrees using an in-situ method featuring the simultaneous acquisition of electronically-scanned pressures (ESP) at discrete locations on the model. The mean error in the PSP measurements relative to the ESP data was approximately 2 percent or less at M = 0.50 to 0.85 but increased to several percent at M = 0.95 and 1.20. The PSP pressure distributions and pseudo-colored planform view pressure maps clearly revealed the vortex-induced pressure signatures at all Mach numbers and angles of attack. Small fillets having a parabolic or diamond planform situated at the strake-wing intersection were designed to manipulate the vortical flows by, respectively, removing the leading-edge discontinuity or introducing additional discontinuities. The fillets caused global changes in the vortex-dominated surface pressure field that were effectively captured in the PSP measurements. The vortex surface pressure signatures were compared to available off-surface vortex cross-flow structures obtained using a laser vapor screen (LVS) flow visualization technique. The fillet effects on the PSP pressure distributions and the observed leading-edge vortex flow characteristics were consistent with the trends in the measured lift, drag, and pitching moment coefficients.

Erickson, Gary E.↗
NASA NTRS2004

Pressure-Sensitive Paint Investigation of Double-Delta Wing Vortex Flow Manipulation

A pressure-sensitive paint (PSP) technique was applied in a wind tunnel experiment in the NASA Langley Research Center 8-Foot Transonic Pressure Tunnel to quantify the effect of wing fillets on the global vortex-induced surface static pressure field about a sharp leading-edge 76o/40o double delta wing, or strake-wing, model at subsonic and transonic speeds. Global calibrations of the PSP were obtained at M = 0.50, 0.70, 0.85, 0.95, and 1.20, a Reynolds number per unit length of 2.0 million, and angles of attack from 10 degrees to 20 degrees using an in-situ method featuring the simultaneous acquisition of electronically-scanned pressures (ESP) at discrete locations on the model. The mean error in the PSP measurements relative to the ESP data was approximately 2 percent or less at M = 0.50 to 0.85 but increased to several percent at M =0.95 and 1.20. The PSP pressure distributions and pseudo-colored planform view pressure maps clearly revealed the vortex-induced pressure signatures at all Mach numbers and angles of attack. Small fillets having a parabolic or diamond planform situated at the strake-wing intersection were designed to manipulate the vortical flows by, respectively, removing the leading-edge discontinuity or introducing additional discontinuities. The fillets caused global changes in the vortex-dominated surface pressure field that were effectively captured in the PSP measurements. The vortex surface pressure signatures were compared to available off-surface vortex cross-flow structures obtained using a laser vapor screen (LVS) flow visualization technique. The fillet effects on the PSP pressure distributions and the observed leading-edge vortex flow characteristics were consistent with the trends in the measured lift, drag, and pitching moment coefficients.

Erickson, Gary E.↗
DOE OSTI2019

A Decision Tree Based Machine Learning Algorithm for Rate Estimation

A subgraph isomorphic decision tree algorithm was developed for estimating chemical reaction rates. The algorithm essentially associates differences in rate estimation with differences in sub-structures on the reactant or reactants, and the tree splits reactions into groups with similar rates by identifying the substructural differences that affect rate estimation the most. The algorithm was trained on rates from the Reaction Mechanism Generator (RMG) database and compared with a much more traditional rate rule estimator based on the same data. Compared to the previous RMG rate rules, the prediction accuracy of the new algorithm, measured by median absolute error (MAE) factor, root mean squared error (RMSE) factor, and 2-sigma error factor, is consistently improved by a factor of two. Uncertainty estimation was also developed for the decision trees based on fitting a lognormal distribution to the leave-one-out errors at each node. Improvements in accuracy introduced by the algorithm should significantly reduce the amount of effort required to refine models and the need for additional quantum calculations and thus reduce the amount of time and cost required to create and refine biofuel models.

Johnson, Matthew S.↗