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Results for “FUNCTIONAL MODELS”

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.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Independent malware detection architecture

A system and method (referred to as the system) detect malware by training a rule-based model, a functional based model, and a deep learning-based model from a memory snapshot of a malware free operating state of a monitored device. The system extracts a feature set from a second memory snapshot captured from an operating state of the monitored device and processes the feature set by the rule-based model, the functional-based model, and the deep learning-based model. The system identifies identifying instances of malware on the monitored device without processing data identifying an operating system of the monitored device, data associated with a prior identification of the malware, data identifying a source of the malware, data identifying a location of the malware on the monitored device, or any operating system specific data contained within the monitored device.

Smith, Jared M.↗
DOE OSTI2014

Transitional regimes of natural convection in a differentially heated cubical cavity under the effects of wall and molecular gas radiation

The transition to unsteadiness and the dynamics of weakly turbulent natural convection, coupled to wall or gas radiation in a differentially heated cubical cavity with adiabatic lateral walls, are studied numerically. The working fluid is air with small contents of water vapor and carbon dioxide whose infrared spectral radiative properties are modelled by the absorption distribution function model. A pseudo spectral Chebyshev collocation method is used to solve the flow field equations and is coupled to a direct ray tracing method for radiation transport. Flow structures are identified by means of either the proper orthogonal decomposition or the dynamic mode decomposition methods. We first retrieve the classical mechanism of transition to unsteadiness without radiation, characterized by counter-rotating streamwise-oriented vortices generated at the exit of the vertical boundary layers. Wall radiation through a transparent medium leads to a homogenization of lateral wall temperatures and the resulting transition mechanism is similar to that obtained with perfectly conducting lateral walls. The transition is due to an unstable stratification upstream the vertical boundary layers and is characterized by periodically oscillating transverse rolls of axis perpendicular to the main flow. When molecular gas radiation is accounted for, no periodic solution is found and the transition to unsteadiness displays complex structures with chimneys-like rolls whose axes are again parallel to the main flow. The origin of this instability is probably due to centrifugal forces, as suggested previously for the case without radiation. Above the transition to unsteadiness, at Ra = 3 × 10{sup 8}, it is shown that both wall and gas radiation significantly intensify turbulent fluctuations, decrease the thermal stratification in the core of the cavity, and increase the global circulation.

42 ENGINEERING↗
DOE OSTI2024

Multiobjective Constrained Symbolic Regression for Predictive Modeling of Material Creep Behavior

When creep testing is repeated on samples of the same alloy under the same parametric conditions (i.e., stress and temperature), the resulting strain/time curves can vary from each other considerably as shown in Figure 1 [1]. The time required to creep test a material to rupture can extend to the order of years. Because of this, a numerical model that can quickly analyze the incomplete results of an ongoing experiment to predict 1) the incomplete portion of the strain/time curve leading up to the rupture point and 2) the rupture point itself would be of great utility to the materials community. Such a model has the potential to save 1) the time required to finish running the experiment to rupture 2) the associated monetary cost of finishing said experiment. Furthermore, it would be advantageous if the predictive model could give a parametric function modeling strain/time curves for material scientists to investigate the impact of the temperature and stress parameters on the resulting creep behavior. This work introduces a piecewise symbolic regression algorithm to predict the remainder of the strain/time curve. Preliminary results show good model performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Comparing Model Representations of Physiological Limits on Transpiration at a Semi-arid Ponderosa Pine Site

Mechanistic representations of biogeochemical processes in ecosystem models are rapidly advancing, requiring advancements in model evaluation approaches. Here we quantify multiple aspects of model functional performance to evaluate improved process representations in ecosystem models. We compare semi-empirical stomatal models with hydraulic constraints against more mechanistic representations of stomatal and hydraulic functioning at a semi-arid pine site using a suite of metrics and analytical tools. We find that models generally perform similarly under unstressed conditions, but performance diverges under atmospheric and soil drought. The more empirical models better capture synergistic information flows between soil water potential and vapor pressure deficit to transpiration, while the more mechanistic models are overly deterministic. Although models can be parameterized to yield similar functional performance, alternate parameterizations could not overcome structural model constraints that underestimate the unique information contained in soil water potential about transpiration. Additionally, both multilayer canopy and big-leaf models were unable to capture the magnitude of canopy temperature divergence from air temperature, and we demonstrate that errors in leaf temperature can propagate to considerable error in simulated transpiration. This study demonstrates the value of merging underutilized observational data streams with emerging analytical tools to characterize ecosystem function and discriminate among model process representations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Nuclear theory and event generators for charge-changing neutrino reactions

Semi-inclusive $CC\nu$ cross sections based on factorized cross sections are studied for a selection of spectral function models with the objective of facilitating the choice of models for use as input into event generators. The basic formalism for such cross sections is presented along with an introduction to constructing spectral functions for simple models based on the independent particle shell model (IPSM), the relativistic Fermi gas model (RFG) and a local density approximation (LDA) based on the RFG. Spectral functions for these models are shown for $^{16}$O along with a more sophisticated model which includes nucleon-nucleon interactions.. Inclusive and semi-inclusive cross sections are calculated for these models. Although the inclusive cross sections are all of similar size and shape, the semi-inclusive cross sections are subtantially different depending upon whether the spectral functions contain some features associated with the nuclear shell model or are based on the RFG and LDA models. Here, calculations of average values and standard deviations of the initial neutrino energy using the semi-inclusive cross section for the various models are presented and indicate that there may be simple kinematical descriptions of the average neutrino energy which is common to all of these models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Fit-free optical determination of electronic thermalization time in nematic iron-based superconductors

We present a nematic response function model (NRFM) for fit-free direct extraction of the characteristic time of ultrafast electronic thermalization in iron-based superconductors, materials with electronic nematicity. By combining the NRFM for polarization-dependent pump–probe measurements of electronic nematic response with the two-temperature model (TTM) for sub-picosecond quasiparticle relaxation, we quantify the electronic thermalization timescales and their anisotropy. The nematic response function is modeled as the difference in normalized reflectivity signals, revealing a pronounced sub-picosecond extremum in signal evolution that directly yields the characteristic electronic thermalization time. This method demonstrates that the NRFM is consistent with TTM fits of transient optical response, yielding electronic thermalization time constants on the order of 110–230 fs for the FeSe 1−x Te x and Ba(Fe 0.92 Co 0.08 ) 2 As 2 thin films. Here, the proposed approach can be applied to any material that exhibits electronic nematicity, providing a powerful tool for direct mapping of the relaxation time in nematic materials, avoiding complex experimental data-fitting procedures.

Bartenev, Alexander [University of Puerto Rico, Ma↗
DOE OSTI2020

Non-Gaussianity in the weak lensing correlation function likelihood – implications for cosmological parameter biases

ABSTRACT We study the significance of non-Gaussianity in the likelihood of weak lensing shear two-point correlation functions, detecting significantly non-zero skewness and kurtosis in 1D marginal distributions of shear two-point correlation functions in simulated weak lensing data. We examine the implications in the context of future surveys, in particular LSST, with derivations of how the non-Gaussianity scales with survey area. We show that there is no significant bias in 1D posteriors of Ωm and σ8 due to the non-Gaussian likelihood distributions of shear correlations functions using the mock data (100 deg2). We also present a systematic approach to constructing approximate multivariate likelihoods with 1D parametric functions by assuming independence or more flexible non-parametric multivariate methods after decorrelating the data points using principal component analysis (PCA). While the use of PCA does not modify the non-Gaussianity of the multivariate likelihood, we find empirically that the 1D marginal sampling distributions of the PCA components exhibit less skewness and kurtosis than the original shear correlation functions. Modelling the likelihood with marginal parametric functions based on the assumption of independence between PCA components thus gives a lower limit for the biases. We further demonstrate that the difference in cosmological parameter constraints between the multivariate Gaussian likelihood model and more complex non-Gaussian likelihood models would be even smaller for an LSST-like survey. In addition, the PCA approach automatically serves as a data compression method, enabling the retention of the majority of the cosmological information while reducing the dimensionality of the data vector by a factor of ∼5.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Aerosol remote sensing in polar regions

Multi-year sets of ground-based sun-photometer measurements conducted at 12 Arctic sites and 9 Antarctic sites were examined to determine daily mean values of aerosol optical thickness τ(λ) at visible and near-infrared wavelengths, from which best-fit values of Ångström's exponent α were calculated. Analysing these data, the monthly mean values of τ(0.50 μm) and α and the relative frequency histograms of the daily mean values of both parameters were determined for winter–spring and summer–autumn in the Arctic and for austral summer in Antarctica. The Arctic and Antarctic covariance plots of the seasonal median values of α versus τ(0.50 μm) showed: (i) a considerable increase in τ(0.50 μm) for the Arctic aerosol from summer to winter–spring, without marked changes in α; and (ii) a marked increase in τ(0.50 μm) passing from the Antarctic Plateau to coastal sites, whereas α decreased considerably due to the larger fraction of sea-salt aerosol. Good agreement was found when comparing ground-based sun-photometer measurements of τ(λ) and α at Arctic and Antarctic coastal sites with Microtops measurements conducted during numerous AERONET/MAN cruises from 2006 to 2013 in three Arctic Ocean sectors and in coastal and off-shore regions of the Southern Atlantic, Pacific, and Indian Oceans, and the Antarctic Peninsula. Lidar measurements were also examined to characterise vertical profiles of the aerosol backscattering coefficient measured throughout the year at Ny-Ålesund. Satellite-based MODIS, MISR, and AATSR retrievals of τ(λ) over large parts of the oceanic polar regions during spring and summer were in close agreement with ship-borne and coastal ground-based sun-photometer measurements. An overview of the chemical composition of mode particles is also presented, based on in-situ measurements at Arctic and Antarctic sites. Fourteen log-normal aerosol number size-distributions were defined to represent the average features of nuclei, accumulation and coarse mode particles for Arctic haze, summer background aerosol, Asian dust and boreal forest fire smoke, and for various background austral summer aerosol types at coastal and high-altitude Antarctic sites. The main columnar aerosol optical characteristics were determined for all 14 particle modes, based on in-situ measurements of the scattering and absorption coefficients. Diurnally averaged direct aerosol-induced radiative forcing and efficiency were calculated for a set of multimodal aerosol extinction models, using various Bidirectional Reflectance Distribution Function models over vegetation-covered, oceanic and snow-covered surfaces. These gave a reliable measure of the pronounced effects of aerosols on the radiation balance of the surface–atmosphere system over polar regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

We study the electronic structure of C{sub 60} fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C{sub 60}-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C{sub 60} fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C{sub 61}-butyric acid methyl ester (PCBM)-P3MT complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A Functional Test Platform for the Community Land Model

A functional test platform is presented to create direct linkages between site measurements and the process-based ecosystem model within the Community Earth System Models (CESM). The platform consists of three major parts: 1) interactive user interfaces, 2) functional test model and 3) observational datasets. It provides much needed integration interfaces for both field experimentalists and ecosystem modelers to improve the model s representation of ecosystem processes within the CESM framework without large software overhead.

Xu, Yang↗
DOE OSTI2011

Molecular Electrocatalysts for the Oxidation of Hydrogen and the Production of Hydrogen - The Role of Pendant Amines as Proton Relays

Electrocatalysts for efficient conversion between electricity and chemical bonds will play a vital role in future systems for storage and delivery of energy. Our research on functional models of hydrogenase enzymes uses nickel and cobalt, abundant and inexpensive metals, in contrast to platinum, a precious metal used in fuel cells. A key feature of our research is a focus on the use of pendant amines incorporated into diphosphine ligands. These pendant amines function as proton relays, lowering the barrier to proton transfers to and from the catalytically active metal site. The hydride acceptor ability of metal cations, along with the basicity of pendant amines, are key thermochemical values that determine the thermodynamics of addition of H2 to a metal complex with a pendant amine incorporated into its ligand. Nickel catalysts for oxidation of H2 have turnover frequencies up to 50 s-1 (at 1 atm H2 and room temperature). Nickel and cobalt catalysts for production of H2 by reduction of protons are studied, one of which has a turnover frequency over 1000 s-1. This material is based upon work supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences.

08 HYDROGEN↗
DOE OSTI2011

Structural architecture of Galdieria sulphuraria DCN1L

NEDD8ylation is a major regulatory event for cullin-RING E3 ubiquitin ligases (CRL). NEDD8ylation activates the ubiquitylation activity of CRLs, which serves to regulate a wide variety of cellular processes by selecting specific targets for destruction in the proteasome. NEDD8 E3 ligases catalyze ligation of the ubiquitin-like protein NEDD8 (Rub1 in yeast) to the C-terminal winged-helix domain of the CRL 'cullin' subunit. NEDD8ylation increases the ubiquitin (Ub) ligase activity of CRLs by enhancing binding of the CRL RING subunit to Ub-charged Ub-conjugating (E2) enzymes and by driving conformational changes that permit the RING subunit to productively orient Ub-E2 conjugates with bound CRL substrates for catalysis. However, it is unclear how the NEDD8 E3 ligase catalyzes its reaction, what its exact composition is, and how it is regulated. Moreover, current structural and functional models of the NEDD8 E3 ligase are based on the Saccharomyces cerevisiae system, in which, an integral NEDD8 E3 ligase subunit DCN1, has low sequence identity to mammalian DCN1-like proteins, and several amino acid insertions, which together may impede understanding of NEDD8 E3 function in a mammalian system.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Impacts of benchmarking choices on inferred model skill of the Arctic–Boreal terrestrial carbon cycle

Abstract Land surface models require continuous validation against observations to improve and reduce simulation uncertainty. However, inferred model performance can be heavily influenced by subjective choices made in the selection and application of observational data products. A key area often misrepresented by models is the Arctic–Boreal region, which is a potential tipping point region in Earth’s climate system due to large permafrost carbon stocks that are vulnerable to release with climate warming. We use the International Land Model Benchmarking (ILAMB) framework to evaluate how the model skill of TRENDY-v9 models varies based on the choice of observational-based benchmark and how benchmarks are applied in model evaluation. This analysis uses global datasets integrated into ILAMB and new, regionally-specific observational products from the Arctic–Boreal Vulnerability Experiment. Our results cover the overall time period of 1979–2019 and show that model scores can vary substantially depending on the data product applied, with higher model scores indicating better model performance against observations. The lowest model scores occur when benchmarked against regional, compared to global, datasets. We also evaluate observed and modeled functional relationships between ecosystem respiration and air temperature and between gross primary production and precipitation. Here, we find that the magnitude and shape of the responses are strongly impacted by the choice of observational dataset and the approach used to construct the functional relationship benchmark. These results suggest that model evaluation studies could conclude a false sense of model skill if only using a single benchmark data product or if not applying regional data products when performing a regional model analysis. Collectively, our findings highlight the influence of benchmarking choices on model evaluation and point to the need for benchmarking guidelines when assessing model skill.

Poe, Jeralyn (ORCID:0000000318495278)↗
DOE OSTI2023

Practical considerations in using a binary pseudorandom array for instrument transfer function calibration

Binary pseudo-random array (BPRA) artifacts are useful devices for calibrating the instrument transfer function (ITF) of interferometric microscopes and other optical and non-optical surface and wavefront measurement instruments. The intrinsic white noise character of the power spectral density function of the artifact simplifies the deconvolution of the ITF from the measured power spectral density (PSD). However, resampling of the BPRA intrinsic artifact features with the measurement tool's specific sampling pattern modifies the white noise character of the intrinsic spectrum and needs to be accounted for in the ITF-based data deconvolution process. We have developed an analytic solution to the spectrum of a resampled one- and two- dimensional BPRA. The resultant nominal PSD function is a simple twoparameter cosine function with a period equal to the resampled pixel width. A transfer function model for interferometric microscopes that incorporates this function, along with an ITF that includes aliasing effects and variable numerical aperture (NA), wavelength, and obscuration factor, is used to fit to the BPRA PSDs measured by an interference microscope for a range of objective and zoom lens magnification combinations.

Takacs, PZ↗
DOE OSTI2011

Roles of Glutamates and Metal ions in a Rationally Designed Nitric Oxide Reductase Based on Myoglobin

A structural and functional model of bacterial nitric oxide reductase (NOR) has been designed by introducing two glutamates (Glu) and three histidines (His) in sperm whale myoglobin. X-ray structural data indicate that the three His and one Glu (V68E) residues bind iron, mimicking the putative FeB site in NOR, while the second Glu (I107E) interacts with a water molecule and forms a hydrogen bonding network in the designed protein. Unlike the first Glu (V68E), which lowered the heme reduction potential by {approx}110 mV, the second Glu has little effect on the heme potential, suggesting that the negatively charged Glu has a different role in redox tuning. More importantly, introducing the second Glu resulted in a {approx}100% increase in NOR activity, suggesting the importance of a hydrogen bonding network in facilitating proton delivery during NOR reactivity. In addition, EPR and X-ray structural studies indicate that the designed protein binds iron, copper, or zinc in the FeB site, each with different effects on the structures and NOR activities, suggesting that both redox activity and an intermediate five-coordinate heme-NO species are important for high NOR activity. The designed protein offers an excellent model for NOR and demonstrates the power of using designed proteins as a simpler and more well-defined system to address important chemical and biological issues.

08 HYDROGEN↗
DOE OSTI2011

Summary

An effective risk assessment system is needed to address the threat posed by an active or passive insider who, acting alone or in collusion, could attempt diversion or theft of nuclear material. The material control and accountability (MC&A) system effectiveness tool (MSET) is a self-assessment or inspection tool utilizing probabilistic risk assessment (PRA) methodology to calculate the system effectiveness of a nuclear facility's material protection, control, and accountability (MPC&A) system. The MSET process is divided into four distinct and separate parts: (1) Completion of the questionnaire that assembles information about the operations of every aspect of the MPC&A system; (2) Conversion of questionnaire data into numeric values associated with risk; (3) Analysis of the numeric data utilizing the MPC&A fault tree and the SAPHIRE computer software; and (4) Self-assessment using the MSET reports to perform the effectiveness evaluation of the facility's MPC&A system. The process should lead to confirmation that mitigating features of the system effectively minimize the threat, or it could lead to the conclusion that system improvements or upgrades are necessary to achieve acceptable protection against the threat. If the need for system improvements or upgrades is indicated when the system is analyzed, MSET provides the capability to evaluate potential or actual system improvements or upgrades. A facility's MC&A system can be evaluated at a point in time. The system can be reevaluated after upgrades are implemented or after other system changes occur. The total system or specific subareas within the system can be evaluated. Areas of potential system improvement can be assessed to determine where the most beneficial and cost-effective improvements should be made. Analyses of risk importance factors show that sustainability is essential for optimal performance and reveals where performance degradation has the greatest impact on total system risk. The risk importance factors show the amount of risk reduction achievable with potential upgrades and the amount of risk reduction achieved after upgrades are completed. Applying the risk assessment tool gives support to budget prioritization by showing where budget support levels must be sustained for MC&A functions most important to risk. Results of the risk assessment are also useful in supporting funding justifications for system improvements that significantly reduce system risk. The functional model, the system risk assessment tool, and the facility evaluation questionnaire are valuable educational tools for MPC&A personnel. These educational tools provide a framework for ongoing dialogue between organizations regarding the design, development, implementation, operation, assessment, and sustainability of MPC&A systems. An organization considering the use of MSET as an analytical tool for evaluating the effectiveness of its MPC&A system will benefit from conducting a complete MSET exercise at an existing nuclear facility.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Failure Diagnosis for the Holdup Tank System via ISFA

This paper discusses the use of the integrated system failure analysis (ISFA) technique for fault diagnosis for the holdup tank system. ISFA is a simulation-based, qualitative and integrated approach used to study fault propagation in systems containing both hardware and software subsystems. The holdup tank system consists of a tank containing a fluid whose level is controlled by an inlet valve and an outlet valve. We introduce the component and functional models of the system, quantify the main parameters and simulate possible failure-propagation paths based on the fault propagation approach, ISFA. The results show that most component failures in the holdup tank system can be identified clearly and that ISFA is viable as a technique for fault diagnosis. Since ISFA is a qualitative technique that can be used in the very early stages of system design, this case study provides indications that it can be used early to study design aspects that relate to robustness and fault tolerance. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗