SEARCH · Engineering Papers

Results for “model fitting”

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.

SourceResearch connectionFrom yearThrough year

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

At least 1,009 records · Page 56

All sources NASA NTRS DOE OSTI

NASA NTRS1983

Modeling of G333.6-0.2 as a spherical H II region

The radio and IR observations of the H II region G333.6-0.2 are matched with a detailed spherical model with a density distribution which has a uniform-density core of radius 0.05 pc, a power-law intermediate zone, and a uniform-density halo. A stellar radiation field is required that is somewhat different from those predicted by available model atmospheres. Of the stellar models of Kurucz, the Teff = 34,000 K and log g = 3.5 model best fits the observed ratio of helium to hydrogen recombination lines. A good fit to all the observations in obtained with an S(2+) ionizing flux which is a factor of 20 times less than predicted by the Kurucz atmosphere. Current model atmospheres may not be appropriate because a single stable star with Teff = 34,000 K fails by at least an order of magnitude to produce the ionizing luminosity. The small radius of the constant-density core implies a short dynamical lifetime of approximately 5000 years for this spherical model; this may indicate that a nonspherical blister geometry is more appropriate for this H II region.

Rubin, R. H.↗

NASA NTRS2021

On the Cycling of 231 Pa and 230 Th in Benthic Nepheloid Layers

The naturally-occurring radionuclides protactinium-231 ( 231 Pa) and thorium-230 ( 230 Th) are produced at approximately uniform rates in the ocean and thought to be removed from the water column through a reversible exchange with settling particles. Recent measurements along the U.S. GEOTRACES North Atlantic transect (GA03) revealed two features which are at odds with current understanding about 231 Pa and 230 Th cycling in the ocean: (i) a sharp decrease in dissolved 231 Pa ( 231 Pa d ) and 230 Th ( 230 Th d ) activities with depth below 2000-4000 m and (ii) very high particulate 231 Pa ( 231 Pa p ) and 230 Th ( 230 Th p ) activities near the bottom, at a number of stations between the New England continental shelf and Bermuda. Concomitant measurements of light attenuation from beam transmissometry showed that both features occur in benthic nepheloid layers (BNLs), which suggests that these features may stem, at least partly, from the presence of resuspended sediment in the deep water column. Here we explore the behaviour of 231 Pa and 230 Th in BNLs by using (i) radionuclide, optical, and hydrographic data from the western segment of GA03 (west of Bermuda) and (ii) a simplified model of particle and radionuclide cycling that includes a lateral particle source. First, the BNLs observed at GA03 stations are characterized from measurements of the beam attenuation coefficient converted to particle concentrations. At all stations, particle concentrations below the clear water minimum were the highest in the bottom mixed layer, whose thickness ranged from 95 to 320 m, and decreased generally with height above the bottom. The thickness of strong BNLs varied from 482 to 1358 m and the vertical integral of particle concentration in excess to that at the clear water minimum varied from 1 x 10 4 to 2 x 10 6 mg m −2 , among different stations. Second, the particle-radionuclide model is fitted to data from stations GT11-04 (New England continental rise) and GT11-08 (Hatteras abyssal plain), where samples for radionuclide analyses were collected in the BNL. The model can reproduce simultaneously the increase of particle concentration with depth, the low 231 Pa d and 230 Th d in the BNLs, and the high 231 Pa p and 230 Th p near the bottom. According to the model, at heights less than about 300 m above the seafloor, the dissolved phase was set primarily by a balance between adsorption and desorption, with vertical turbulent mixing playing a secondary role, whilst the particulate phase behaved largely as a non-reactive constituent supplied laterally and transported vertically by particle settling and turbulent mixing. Sensitivity tests with the model suggest that lateral particle sources near continental slopes and similar reliefs can produce significant biases both in the 230 Th normalization method and in the interpretation of sediment 231 Pa/ 230 Th records. Our findings yield insights into the influence of sediment resuspension and transport on 231 Pa and 230 Th in the deep ocean and highlight the need for considering these processes in paleoceanographic applications.

Nepheloid layer↗

DOE OSTI2024

Unveiling Structural Heterogeneity and Imbalance of Gold Decahedral Nanoparticles using Four-dimensional Scanning Transmission Electron Microscopy

Multi-twinned structures have been observed in technologically important crystal systems, for example diamond cubic and face-centered cubic (FCC) lattices, that include materials such as diamond, silicon, a wide range of noble metals, and their nanoscale counterparts. Beyond atomic building blocks, the special arrangements also occur in the self-assembly of nanoparticles (NP) and μm-sized colloidal particles and occupy parts of their phase diagrams. Spanning a wide range of length scales, the universality of the structures arises when the systems attempt to achieve multitwinned structures by overcoming geometric misfits during minimizing surface energies with entirely {111} or close-packing facets. While it is fundamental to understand how strain is sustained upon twinned structures and symmetry breaking, the knowledge will be paramount in practical aspects such as guiding and controlling the thin film growth, anisotropic NP growth, and self-assembly of NPs. Au decahedral (Dh) NP, as the most prevalent multi-twinned model system, fits five tetrahedral motifs into a circle by sharing an axis resulting in a geometric misfit angle of 7.35°, or a disclination with power of -7.35°. Postulating how Au FCC lattice adopts the misfit, theoretical models have been developed to address the underlying lattice symmetry and inhomogeneous strain distribution separately. Yet, experimental reports regarding the former have been limited due to the relatively large X-ray beam sizes that do not fit the sizes of NPs. On the other hand, though the latter has been widely adapted in the thermodynamics of small (<10 nm) multi-twinned nanoparticles, previous literature has shown that, at edge length of 17 nm, the theory’s is invalidated by shear strain that is observed in a defect-free Au Dh NP by high-resolution transmission electron microscopy (HR-TEM) imaging. Though the advancement of aberrationcorrected scanning transmission electron microscopy (AC-STEM) imaging and ab initio calculation techniques brings new opportunities, along with challenges in complicated image analysis and limitation in particle size (usually below 10 nm), the gap between nanoscale and mesoscale has never been extended to gain insight from atomic system with straightforward interaction potentials.

4D-STEM↗

NASA NTRS1988

Method and models for R-curve instability calculations

This paper presents a simple method for performing elastic R-curve instability calculations. For a single material-structure combination, the calculations can be done on some pocket calculators. On microcomputers and larger, it permits the development of a comprehensive program having libraries of driving force equations for different configurations and R-curve model equations for different materials. The paper also presents several model equations for fitting to experimental R-curve data, both linear elastic and elastoplastic. The models are fit to data from the literature to demonstrate their viability.

Orange, Thomas W.↗

NASA NTRS1990

Method and models for R-curve instability calculations

Orange, Thomas W.↗

NASA NTRSDate not supplied

Recommended DSMC Collision Model Parameters for Planetary Entry

Hybrid simulation frameworks combining Computational Fluid Dynamics (CFD) and Direct Simulation Monte Carlo (DSMC) are frequently employed to efficiently perform high-fidelity simulations of environments consisting of both continuum and rarified flow. DSMC is a stochastic, particle-based method which solves the fundamental Boltzmann equation and is therefore necessary for high-Knudsen flow where continuum-based assumptions governing CFD break down. However, the DSMC methodology is generally computationally inefficient to model the continuum regime. In a CFD/DSMC hybrid approach, obtaining an accurate, high-fidelity solution hinges on the consistent treatment of transport properties and the thermo-chemical models employed within the two solvers. In principle, in regions where CFD and DSMC are both employed, the same gas mixture under the same conditions should have the same properties, regardless of simulation type. Observed differences should be due to non-equilibrium processes, rather than differences in physical models. The goal of this work is to provide a comprehensive DSMC transport database encompassing the vast majority of known gas species encountered during Earth or other planetary atmospheric entry. This goal is largely possible due to recently performed ab initio quantum chemistry calculations. Combined with other high-fidelity data, the planned database will consist of collision integral data for over 200 neutral and ionized species and over 20000 binary collisions. From these collision integrals, Nelder-Mead optimization is used to compute collision-specific Variable Soft Sphere (VSS) collision model parameters, fitted from 300 K to 20000 K. Initial comparisons of transport properties of relevant equilibrium gas mixtures show great agreement between CFD and DSMC-derived results. The completed database can be readily applied to model binary collisions of any gas mixture containing the included species over the specified temperature range, making it a valuable tool for future planetary probe modeling efforts. An example is shown below in Fig. 1. Equilibrium mixture transport properties for a 35-species mixture composed originally of 10% air and 90% pyrolysis species of a carbon-phenolic ablator material [4] are computed using both fitted VSS Parameters and the original CFD collision integral values. Deviations in computed properties between the two approaches are less than 5% for the entire temperature range.

M. R. Gosma↗

NASA NTRS2012

Understanding Shock Dynamics in the Inner Heliosphere with Modeling and Type II Radio Data: the 2010-04-03 Event

The 2010 April 03 solar event was studied using observations from STEREO SECCHI, SOHO LASCO, and Wind kilometric Type II data (kmTII) combined with WSA-Cone-ENLIL model simulations performed at the Community Coordinated Modeling Center (CCMC). In particular, we identified the origin of the coronal mass ejection (CME) using STEREO EUVI and SOHO EIT images. A flux-rope model was fit to the SECCHI A and B, and LASCO images to determine the CMEs direction, size, and actual speed. J-maps from STEREO COR2HI-1HI-2 and simulations fromCCMC were used to study the formation and evolution of the shock in the inner heliosphere. In addition, we also studied the time-distance profile of the shock propagation from kmTII radio burst observations. The J-maps together with in-situ datafrom the Wind spacecraft provided an opportunity to validate the simulation results andthe kmTII prediction. Here we report on a comparison of two methods of predictinginterplanetary shock arrival time: the ENLIL model and the kmTII method; andinvestigate whether or not using the ENLIL model density improves the kmTIIprediction. We found that the ENLIL model predicted the kinematics of shock evolutionwell. The shock arrival times (SAT) and linear-fit shock velocities in the ENLILmodel agreed well with those measurements in the J-maps along both the CME leading edge and the Sun-Earth line. The ENLIL model also reproduced most of the largescale structures of the shock propagation and gave the SAT prediction at Earth with an error of 17 hours. The kmTII method predicted the SAT at Earth with an error of 15 hours when using n0 4.16 cm3, the ENLIL model plasma density near Earth; but itimproved to 2 hours when using n0 6.64 cm3, the model density near the CMEleading edge at 1 AU.

Space weather forecast↗

DOE OSTI2022

Metrics as tools for bridging climate science and applications

In climate science and applications, the term “metric” is used to describe the distillation of complex, multifaceted evaluations to summarize the overall quality of a model simulation, or other data product, and/or as a means to quantify some response to climate change. Metrics provide insights into the fidelity of processes and outcomes from climate models and can assist with both differentiating models' representation of variables or processes and informing whether models are “fit for purpose.” Metrics can also provide a valuable reference point for co-production of knowledge between climate scientists and climate impact practitioners. Although continued metric developments enable model developers to better understand the impacts of decisions made in the model design process, metrics also have implications for the characterization of uncertainty and facilitating analyses of underlying physical processes. As a result, comprehensive evaluation with multiple metrics enhances usability of climate information by both scientific and stakeholder communities. Here, this paper presents examples of insights gained from the development and appropriate use of metrics, and provides examples of how metrics can be used to engage with stakeholders and inform decision-making.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Information theory optimization of signals from small-angle scattering measurements

Small-angle X-ray scattering (SAXS) of particles in solution informs on the conformational states and assemblies of biological macromolecules (bioSAXS) outside of cryo- and solid-state conditions. In bioSAXS, the SAXS measurement under dilute conditions is resolution limited, and through an inverse Fourier transform, the measured SAXS intensities directly relate to the physical space occupied by the particles via the P (r)-distribution. Yet, this inverse transform of SAXS data has been historically cast as an ill-posed, ill-conditioned problem requiring an indirect approach. Here, we show that through the applications of matrix and information theories, the inverse transform of SAXS intensity data is a well-conditioned problem. The so-called ill-conditioning of the inverse problem is directly related to the Shannon number. By exploiting the oversampling enabled by modern detectors, a direct inverse Fourier transform of the SAXS data is possible, provided the recovered information does not exceed the Shannon number. The Shannon limit corresponds to the maximum number of significant singular values that can be recovered in a SAXS experiment, suggesting this relationship is a fundamental property of band-limited inverse integral transform problems. This correspondence reduces the complexity of the inverse problem to the Shannon limit and maximum dimension. We propose a hybrid scoring function using an information theory framework that assesses both the quality of the model-data fit as well as the quality of the recovered P (r)-distribution. The hybrid score utilizes the Akaike information criteria and Durbin-Watson statistic that considers parameter-model complexity, i.e., degrees of freedom, and the randomness of the model-data residuals. The described tests and findings extend the boundaries for bioSAXS by completing the information theory formalism initiated by Peter B. Moore to enable a quantitative measure of resolution in SAXS, robustly determine maximum dimension, and more precisely define the best parameter model appropriately representing the observed scattering data.

Rambo, Robert P. [Science and Technology Facilitie↗

NASA NTRS1972

Line-blanketed model stellar atmospheres applied to Sirius

The primary goal of this analysis is to determine whether the effects of atomic bound-bound transitions on stellar atmospheric structure can be represented well in models. The investigation is based on an approach which is called the method of artificial absorption edges. The method is described, developed, tested, and applied to the problem of fitting a model stellar atmosphere to Sirius. It is shown that the main features of the entire observed spectrum of Sirius can be reproduced to within the observational uncertainty by a blanketed flux-constant model with T sub eff = 9700 K and Log g = 4.26. The profile of H sub gamma is reproduced completely within the standard deviations of the measurements except near line center, where non-LTE effects are expected to be significant. The equivalent width of H sub gamma, the Paschen slope, the Balmer jump, and the absolute flux at 5550 A all agree with the observed values.

Fowler, J. W.↗

NASA NTRS1991

Surface scattering properties estimated from modeling ASAS multiple emission angle reflectance data over the lunar crater volcanic field, Nevada

ASAS multispectral data were acquired over Lunar Lake playa at 12 different lighting and viewing geometries. Atmospheric models and field-based data demonstrate that atmospheric contributions to ASAS data were relatively small and were thus ignored in analyses of surface photometric properties. ASAS data of an artificially roughened playa and cobble-strewn surfaces exhibit trends of increasing reflectance as phase angle decreases. The reflectance of a natural playa surface exhibits Lambertian scattering properties that cannot be replicated with the Hapke (1986) photometric function. The Hapke model does fit the rough and cobble-strewn playa data with single-scattering albedo, asymmetry factor, and roughness terms consistent with known properties of these surfaces. No published photometric model explains the reflectance variations of all three surfaces.

Guinness, Edward A.↗

NASA NTRS1992

Correcting x ray spectra obtained from the AXAF VETA-I mirror calibration for pileup, continuum, background and deadtime

The VETA-I mirror was calibrated with the use of a collimated soft X-ray source produced by electron bombardment of various anode materials. The FWHM, effective area and encircled energy were measured with the use of proportional counters that were scanned with a set of circular apertures. The pulsers from the proportional counters were sent through a multichannel analyzer that produced a pulse height spectrum. In order to characterize the properties of the mirror at different discrete photon energies one desires to extract from the pulse height distribution only those photons that originated from the characteristic line emission of the X-ray target source. We have developed a code that fits a modeled spectrum to the observed X-ray data, extracts the counts that originated from the line emission, and estimates the error in these counts. The function that is fitted to the X-ray spectra includes a Prescott function for the resolution of the detector a second Prescott function for a pileup peak and a X-ray continuum function. The continuum component is determined by calculating the absorption of the target Bremsstrahlung through various filters correcting for the reflectivity of the mirror and convolving with the detector response.

Chartas, G.↗

NASA NTRS1993

Correcting X-ray spectra obtained from the AXAF VETA-I mirror calibration for pileup, continuum, background and deadtime

The VETA-I mirror was calibrated with the use of a collimated soft X-ray source produced by electron bombardment of various anode materials. The FWHM, effective area and encircled energy were measured with the use of proportional counters that were scanned with a set of circular apertures. The pulsers from the proportional counters were sent through a multichannel analyzer that produced a pulse height spectrum. In order to characterize the properties of the mirror at different discrete photon energies one desires to extract from the pulse height distribution only those photons that originated from the characteristic line emission of the X-ray target source. We have developed a code that fits a modeled spectrum to the observed X-ray data, extracts the counts that originated from the line emission, and estimates the error in these counts. The function that is fitted to the X-ray spectra includes a Prescott function for the resolution of the detector a second Prescott function for a pileup peak and a X-ray continuum function. The continuum component is determined by calculating the absorption of the target Bremsstrahlung through various filters, correcting for the reflectivity of the mirror and convolving with the detector response.

Chartas, G.↗

DOE OSTI2025

Better practices for inferring ecosystem water use strategy from eddy covariance data

Eddy covariance data are critical for inferring ecosystem water use strategies. Yet, such inferences are sensitive to a range of assumptions applied across studies, hindering our understanding of water use strategies within and across eddy covariance sites. A recent analysis across 151 FLUXNET2015 and AmeriFlux-FLUXNET datasets found that poor model performance was the key driver of non-robust inferences of ecosystem water use strategies. Here, we leverage this previous analysis to (i) identify the specific assumptions that improve inference model performance across most sites, (ii) explain the mechanisms behind the performance improvements, and (iii) check whether better performance improves water use inference. We find that the common practice of fitting a model to canopy conductance (G c ) derived from the evapotranspiration (ET) observations, rather than to observed ET itself, artificially amplifies data errors and degrades the model performance. Next, accounting for vegetation dynamics by applying a growing season filter or incorporating satellite LAI data improves performance, but the former practice may remove soil water stress periods. Lastly, using the leaf-to-air vapor pressure deficit (VPD l ) derived from ET observations as a model input may artificially inflate performance. Based on these results, we recommend selecting observed ET (rather than derived G c ) as the response variable, carefully accounting for vegetation dynamics, and avoiding derived VPD l as a model input; these best practices improve model performance by c. 20% and robustness by c. 80% across all eddy covariance sites. Nevertheless, the performance improvements do not always correspond to more robust inference of water use strategies, as model parameter selection and surface energy budget closure corrections still strongly influence the ecosystem water use parameter estimation in a site-specific manner.

AmeriFlux↗

DOE OSTI2022

Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions

X-ray absorption spectroscopy (XAS) [extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous catalysis community to probe the structure and properties of the active site(s) for a diverse range of catalytic materials. Furthermore, the interpretation of the raw experimental data to derive an atomistic picture of the catalyst requires modeling and analysis; the EXAFS data are compared to a model, and a goodness of fit parameter is used to judge the best fit. This EXAFS modeling can often be nontrivial and time-consuming; overcoming or improving these limitations remains a central challenge for the community. Considering these limitations, this Perspective highlights how recent developments in analysis software, increased availability of reliable computational models, and application of data science tools can be used to improve the speed, accuracy, and reliability of EXAFS interpretation. In particular, we emphasize the advantages of combining theory and EXAFS as a unified technique that should be treated as a standard (when applicable) to identify catalytic sites and not two separate complementary methods. Building on the recent trends in the computational catalysis community, we also present a community-driven approach to adopt FAIR Guiding Principles for the collection, analysis, dissemination, and storage of XAS data. Written with both the experimental and theory audience in mind, we provide a unified roadmap to foster collaborations between the two communities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Rapid early gas accretion for the inner Galactic disc: A case for short accretion timescale

Recent observations of the Milky Way and galaxies at high redshifts suggest that galaxy discs were already in place soon after the Big Bang. While the gas infall history of the Milky Way in the inner disc has long been assumed to be characterised by a short accretion timescale, this has not been directly constrained using observations. Using data for the inner regions of the Milky Way recently produced by APOGEE and Gaia and of unprecedented quantity and quality, we aim to derive strong constraints on the infall history of the inner (< 6 kpc) Galaxy (with a focus on stars between 4 and 6 kpc, which we show is an appropriate proxy for the entire inner disc). We implemented gas infall into a chemical evolution model of the Galaxy disc, and used a Schmidt–Kennicutt law to connect the infall to the star formation. We explore a number of models, and two different formulations of the infall law. In one formulation, the infall is non-parametric, and in the other the infall has an explicitly exponential form. We fit the model parameters to the time–[Si/Fe] distribution of solar vicinity stars, and the metallicity and [Si/Fe] distribution function of stars with a galactocentric radius of between 4 and 6 kpc from APOGEE. Our results point to a fast, early gas accretion, and an upper limit on the accretion timescale of around 2 Gyr in the inner disc of the Milky Way. This suggests that at least half the baryons were in place within 2–3 Gyr of the Big Bang, and that half the stars of the inner disc formed within the first 5 Gyr, during the thick disc formation phase. This implies that the stellar mass of the inner disc is dominated by the thick disc, supporting our previous work, and that the gas accretion onto the inner disc was rapid and early.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Transferability of data-driven, many-body models for CO 2 simulations in the vapor and liquid phases

Here, extending on the previous work by Riera et al. [J. Chem. Theory Comput. 16, 2246–2257 (2020)], we introduce a second generation family of data-driven many-body MB-nrg models for CO 2 and systematically assess how the strength and anisotropy of the CO 2 –CO 2 interactions affect the models’ ability to predict vapor, liquid, and vapor–liquid equilibrium properties. Building upon the many-body expansion formalism, we construct a series of MB-nrg models by fitting one-body and two-body reference energies calculated at the coupled cluster level of theory for large monomer and dimer training sets. Advancing from the first generation models, we employ the charge model 5 scheme to determine the atomic charges and systematically scale the two-body energies to obtain more accurate descriptions of vapor, liquid, and vapor–liquid equilibrium properties. Challenges in model construction arise due to the anisotropic nature and small magnitude of the interaction energies in CO 2 , calling for the necessity of highly accurate descriptions of the multidimensional energy landscape of liquid CO 2 . These findings emphasize the key role played by the training set quality in the development of transferable, data-driven models, which, accurately representing high-dimensional many-body effects, can enable predictive computer simulations of molecular fluids across the entire phase diagram.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

The Latent Dirichlet Allocation model applied to airborne LiDAR data: A case study on mapping forest degradation associated with fragmentation and fire in the Amazon region

1. LiDAR data are being increasingly used to provide a detailed characterization of the vertical profile of forests. This characterization enables the generation of new insights on the influence of environmental drivers and anthropogenic disturbances on forest structure as well as on how forest structure influences important ecosystem functions and services. Unfortunately, extracting information from LiDAR data in a way that enables the spatial visualization of forest structure, as well as its temporal changes, is challenging due to the high dimensionality of these data. 2. In this study, we show how the Latent Dirichlet Allocation model applied to LiDAR data (LidarLDA) can be used to identify forest structural types and how the relative abundance of these forest types changes throughout the landscape. The code to fit this model is made available through the open-source r package LidarLDA in github. We illustrate the use of LidarLDA both with simulated data and data from a large-scale fire experiment in the Brazilian Amazon region. 3. Using simulated data, we demonstrate that LidarLDA accurately identifies the number of forest types as well as their spatial distribution and absorptance probabilities. For the empirical data, we found that LidarLDA detects both landscape-level patterns in forest structure as well as the strong interacting effect of fire and forest fragmentation on forest structure based on the experimental fire plots. More specifically, LidarLDA reveals that proximity to forest edge exacerbates the impact of fires, and that burned forests remain structurally different from unburned areas for at least 7 years, even when burned only once. Importantly, LidarLDA generates insights on the 3D structure of forest that cannot be obtained using more standard approaches that just focus on top-of-the-canopy information (e.g. canopy height models based on LiDAR data). 4. By enabling the mapping of forest structure and its temporal changes, we believe that LidarLDA will be of broad utility to the ecological research community.

54 ENVIRONMENTAL SCIENCES↗