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At least 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

A model for sequential decoding overflow due to a noisy carrier reference

An approximate analysis of the effect of a noisy carrier reference on the performance of sequential decoding is presented. The analysis uses previously developed techniques for evaluating noisy reference performance for medium-rate uncoded communications adapted to sequential decoding for data rates of 8 to 2048 bits/s. In estimating the ten to the minus fourth power deletion probability thresholds for Helios, the model agrees with experimental data to within the experimental tolerances. The computational problem involved in sequential decoding, carrier loop effects, the main characteristics of the medium-rate model, modeled decoding performance, and perspectives on future work are discussed.

Layland, J. W.↗
DOE OSTI2024

Ice Phase Classification Made Easy with Score-Based Denoising

Accurate identification of ice phases is essential for understanding various physicochemical phenomena. However, such classification for structures simulated with molecular dynamics is complicated by the complex symmetries of ice polymorphs and thermal fluctuations. For this purpose, both traditional order parameters and data-driven machine learning approaches have been employed, but they often rely on expert intuition, specific geometric information, or large training data sets. In this work, we present an unsupervised phase classification framework that combines a score-based denoiser model with a subsequent model-free classification method to accurately identify ice phases. Further, the denoiser model is trained on perturbed synthetic data of ideal reference structures, eliminating the need for large data sets and labeling efforts. The classification step utilizes the smooth overlap of atomic position (SOAP) descriptors as the atomic fingerprint, ensuring Euclidean symmetries and transferability to various structural systems. Our approach achieves a remarkable 100% accuracy in distinguishing ice phases of test trajectories using only seven ideal reference structures of ice phases as model inputs. This demonstrates the generalizability of the score-based denoiser model in facilitating phase identification for complex molecular systems. The proposed classification strategy can be broadly applied to investigate structural evolution and phase identification for a wide range of materials, offering new insights into the fundamental understanding of water and other complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.

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

Hubbard-corrected oxide formation enthalpies without adjustable parameters

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of d-electron localization in oxides are treated within the DFT+U approach with site-dependent, first-principles Hubbard U-parameters obtained from linear response theory, and delocalized states in the metallic phases are treated without Hubbard corrections. Comparison of relative stabilities of these differently treated phases is enabled by a local d-electron density matrix-dependent model, which was found by genetic programming against experimental reference formation enthalpies. This mathematically simple model does not explicitly depend on the Hubbard-corrected ionic species and is shown to reproduce the heats of formation of the Mott insulators Ca 2 RuO 4 and Y 2 Ru 2 O 7 within ~3% of experimental results, where the experimental training data did not contain Ru oxides. This newly developed method thus absolves from the need for element-specific corrections fitted to experiments in existing Hubbard-corrected approaches to the prediction of reaction energies of transition metal oxides and metals. The absence of fitting parameters opens up here the possibility to predict relative thermodynamic stabilities and reaction energies involving d-states of varying degree of localization at transition metal oxide interfaces and defects, where site-dependent U-parameters will be particularly important and devising a fitting scheme against experimental data with predictive power would be exceedingly difficult.

transition metal oxides↗
DOE OSTI2015

Simplified predictive models for CO 2 sequestration performance assessment

CO2 sequestration in deep saline formations is increasingly being considered as a viable strategy for the mitigation of greenhouse gas emissions from anthropogenic sources. In this context, detailed numerical simulation based models are routinely used to understand key processes and parameters affecting pressure propagation and buoyant plume migration following CO2 injection into the subsurface. As these models are data and computation intensive, the development of computationally-efficient alternatives to conventional numerical simulators has become an active area of research. Such simplified models can be valuable assets during preliminary CO2 injection project screening, serve as a key element of probabilistic system assessment modeling tools, and assist regulators in quickly evaluating geological storage projects. We present three strategies for the development and validation of simplified modeling approaches for CO2 sequestration in deep saline formations: (1) simplified physics-based modeling, (2) statisticallearning based modeling, and (3) reduced-order method based modeling. In the first category, a set of full-physics compositional simulations is used to develop correlations for dimensionless injectivity as a function of the slope of the CO2 fractional-flow curve, variance of layer permeability values, and the nature of vertical permeability arrangement. The same variables, along with a modified gravity number, can be used to develop a correlation for the total storage efficiency within the CO2 plume footprint. Furthermore, the dimensionless average pressure buildup after the onset of boundary effects can be correlated to dimensionless time, CO2 plume footprint, and storativity contrast between the reservoir and caprock. In the second category, statistical “proxy models” are developed using the simulation domain described previously with two approaches: (a) classical Box-Behnken experimental design with a quadratic response surface, and (b) maximin Latin Hypercube sampling (LHS) based design with a multidimensional kriging metamodel fit. For roughly the same number of simulations, the LHS-based metamodel yields a more robust predictive model, as verified by a k-fold cross-validation approach (with data split into training and test sets) as well by validation with an independent dataset. In the third category, a reduced-order modeling procedure is utilized that combines proper orthogonal decomposition (POD) for reducing problem dimensionality with trajectory-piecewise linearization (TPWL) in order to represent system response at new control settings from a limited number of training runs. Significant savings in computational time are observed with reasonable accuracy from the PODTPWL reduced-order model for both vertical and horizontal well problems – which could be important in the context of history matching, uncertainty quantification and optimization problems. The simplified physics and statistical learning based models are also validated using an uncertainty analysis framework. Reference cumulative distribution functions of key model outcomes (i.e., plume radius and reservoir pressure buildup) generated using a 97-run full-physics simulation are successfully validated against the CDF from 10,000 sample probabilistic simulations using the simplified models. The main contribution of this research project is the development and validation of a portfolio of simplified modeling approaches that will enable rapid feasibility and risk assessment for CO2 sequestration in deep saline formations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Enhancing the Useability of the IAEA's Physical Model: An Analysis of User Feedback

This study presents the results of Physical Model user interviews conducted with 12 people who have International Atomic Energy Agency (IAEA) safeguards experience. The goal of this report is to provide additional context for policy makers when prioritizing the needs of the IAEA regarding support for enhancements to the Physical Model. The interviews covered the general usability of the Physical Model, its effectiveness as a technical reference, and the scope and utility of the Physical Model's indicators and content. The key conclusions from these interviews are as follows: 1) The Physical Model is difficult to find and not well advertised. 2) The Physical Model can be difficult to use due to its format, which makes searching for information difficult, and lack of visual content. Therefore, the Physical Model should be supported in multiple formats (print, PDF, web) to maximize its usability for different stakeholders. 3) The scope of the Physical Model's content and indicators is likely sufficient, and translating indicators into other languages is unlikely to be worth the effort. 4) Despite its inefficiencies and other issues, the Physical Model in its current form is a vital (albeit under-utilized) resource for key stakeholders. 5) Despite its broad use case the Physical Model is not a catch-all tool and force-fitting the Physical Model into functions for which it has not been designed for would likely diminish its value. 6) It can be difficult to disentangle challenges related to the Physical Model and its usability from broader challenges at the Agency, such as general issues with communication and coordination. Based on these conclusions and considering the results of past studies on the Physical Model funded by NA-241, the analysis team developed a list of recommendations and associated actions for IAEA consideration. These recommendations are prioritized based on the assessed level of difficulty for the IAEA to implement a recommendation, emphasizing low hanging fruit then building to more ambitious changes to the Physical Model's format and content.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2017

Kink Waves in Non-isothermal Stratified Solar Waveguides: Effect of the External Magnetic Field

We study the effect of an external magnetic field on the properties of kink waves, propagating along a thin non-isothermal stratified and diverging magnetic flux tube. A wave equation, governing the propagation of kink waves under the adopted model is derived. It is shown that the vertical gradient of temperature introduces a spatially local cut-off frequency ω {sub c}. The vertical distribution of the cut-off frequency is calculated for the reference VAL-C model of the solar atmosphere and for different values of a ratio of external to internal magnetic fields. The results show that the cut-off frequency is negative below the temperature minimum due to the negative temperature gradient. In the chromosphere the cut-off frequency at a given height is smaller for a stronger external magnetic field. For the appropriate range of a ratio B{sub e} / B{sub i} ≈ 0–0.8, the cutoff lies in the range ω{sub c} ≈ 0.003–0.010 s{sup −1} (periods 600 < P{sub c} < 2000 s). The estimate of the cut-off frequency in the transition region is provided as well. In the propagating wave regime, the effective wave energy flux in the non-isothermal diverging flux tubes is the same as in the straight and homogeneous cylindrical waveguides. The obtained wave equation in the limit β = 0 is used to study the kink oscillations of non-isothermal coronal loops. It is found that the gradient of temperature along the coronal loops reduces the frequency ratio of the first overtone to the fundamental mode, i.e., ω{sub 2}/ ω{sub 1} < 2. This reduction grows for a larger ratio of temperature at the loop top to the temperature at the footpoints. Moreover, the effect of reduction is most pronounced for the steeper temperature profiles.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Refinement and validation of two digital Microwave Landing System (MLS) theoretical models

Two digital microwave landing system theoretical models are considered which are generic models for the Doppler and scanning-beam frequency reference versions of the MLS. These models represent errors resulting from both system noise and discrete multipath. The data used for the validation effort were obtained from the Texas Instrument conventional scanning beam and the Hazeltine Doppler feasibility hardware versions of the MLS. Topics discussed include tape read software, time history plots, computation of power spectral density, smoothed power spectra, best-fit models, different equations for digital simulation, and discrete multipath errors.

Duff, W. G.↗
NASA NTRS1993

Pulsar distances and the galactic distribution of free electrons

The present quantitative model for Galactic free electron distribution abandons the assumption of axisymmetry and explicitly incorporates spiral arms; their shapes and locations are derived from existing radio and optical observations of H II regions. The Gum Nebula's dispersion-measure contributions are also explicitly modeled. Adjustable quantities are calibrated by reference to three different types of data. The new model is estimated to furnish distance estimates to known pulsars that are accurate to about 25 percent.

Taylor, J. H.↗
DOE OSTI2012

Outside the Continental United States International Travel and Contagion Impact Quick Look Tool

ABSTRACT This paper describes a tool that will allow public health analysts to estimate infectious disease risk at the country level as a function of different international transportation modes. The prototype focuses on a cholera epidemic originating within Latin America or the Caribbean, but it can be expanded to consider other pathogens as well. This effort leverages previous work in collaboration with the Centers for Disease Control and Prevention to develop the International Travel to Community Impact (IT-CI) model, which analyzes and assesses potential international disease outbreaks then estimates the associated impacts to U.S. communities and the nation as a whole and orient it for use Outside the Continental United States (OCONUS). For brevity, we refer to this refined model as OIT-CI. First, we developed an operationalized meta-population spatial cholera model for Latin America and the Caribbean at the secondary administrative-level boundary. Secondly, we developed a robust function of human airline critical to approximating mixing patterns in the meta- population model. In the prototype version currently presented here, OIT-CI models a cholera epidemic originating in a Latin American or Caribbean country and spreading via airline transportation routes. Disease spread is modeled at the country level using a patch model with a connectivity function based on demographic, geospatial, and human transportation data. We have also identified data to estimate the water and health-related infrastructure capabilities of each country to include this potential impact on disease transmission.

Biosurveillance↗
NASA NTRS1977

Composite propellant combustion modeling studies

A review is presented of theoretical and experimental studies of composite propellant combustion. The theoretical investigations include a model of the combustion of a nonmetallized ammonium perchlorate (AP) propellant (noting time scales for vapor-phase combustion and the condensed phase) and response functions in pressure-coupled oscillations. The experimental studies are discussed with reference to scale-modeling apparatus, flame standoff distance versus velocity as a function of pressure, and results from T-burner firings of a nonmetallized AP/polysulfide propellant. Research applications including problems with nitramine propellants, the feasibility of stop-restart rockets with salt quench, and combustion problems in large boosters are outlined.

Ramohalli, K.↗
NASA NTRS2017

Precomputing Process Noise Covariance for Onboard Sequential Filters

Process noise is often used in estimation filters to account for unmodeled and mismodeled accelerations in the dynamics. The process noise covariance acts to inflate the state covariance over propagation intervals, increasing the uncertainty in the state. In scenarios where the acceleration errors change significantly over time, the standard process noise covariance approach can fail to provide effective representation of the state and its uncertainty. Consider covariance analysis techniques provide a method to precompute a process noise covariance profile along a reference trajectory using known model parameter uncertainties. The process noise covariance profile allows significantly improved state estimation and uncertainty representation over the traditional formulation. As a result, estimation performance on par with the consider filter is achieved for trajectories near the reference trajectory without the additional computational cost of the consider filter. The new formulation also has the potential to significantly reduce the trial-and-error tuning currently required of navigation analysts. A linear estimation problem as described in several previous consider covariance analysis studies is used to demonstrate the effectiveness of the precomputed process noise covariance, as well as a nonlinear descent scenario at the asteroid Bennu with optical navigation.

onboard↗
DOE OSTI2019

Thermal Analysis Of Saltstone Disposal Units

SRR requested that SRNL develop a two-dimensional computer simulation model to be capable of predicting grout temperatures attained in Saltstone Disposal Units (SDUs) during the transient addition of saltstone grout and its subsequent storage period. A simulation model was developed to calculate the transient grout temperatures of the SDU facility by taking an axisymmetric and two-dimensional Computational Fluid Dynamics (CFD) approach. The final performance calculations were based on the conduction and radiation model without a convection cooling mechanism for conservative estimate of the grout temperatures and computational efficiency. While convection within the SDU is disabled in the current calculations, the simulation model has the capability of turning convection back on if desired by the user. Hence, the thermal model in its current configuration is best characterized as a finite-volume heat transfer model. However, given that the model can account for convection if desired by the user, it will be referred to as a CFD model. The grout material contains a transient heat source due to the exothermic hydration reactions of the cementitious material mixed with salt solution. The model can predict the transient temperatures at point locations within the poured grout and the overlying vapor space, and at the interior and exterior surfaces of the structure. The thermal model has been developed for two SDUs at the Savannah River Site (SRS); namely, SDU 2A and SDU 6. SDU 2A is a cylindrical unit measuring 150 feet (ft) in diameter, 22 ft tall, and holds approximately three million gallons of grout. SDU 6 is 375 ft in diameter and 43 ft high with a capacity of over thirty million gallons. Prior to performing the thermal calculations for the SDU 6 facility, the benchmarking test for the smaller SDU 2A unit was performed to establish the solution method and to verify the computational results using existing thermocouple data. Based on the Lagrangian discrete method and boundary conditions established by the SDU 2A benchmarking test, the CFD calculations were performed to predict the transient temperatures at local positions of the poured grout and air spaces within the SDU 6 structure.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Benchmarking soil moisture and its relationship to ecohydrologic variables in Earth System Models

Soil moisture (SM) is a key regulator of ecosystem biogeophysics, influencing plant water relations and land-atmosphere energy exchanges. We evaluate the representation of SM in 16 Earth System Models from the Coupled Model Intercomparison Project Phase 6 (CMIP6) using the International Land Model Benchmarking (ILAMB) framework, focusing on surface (0–5, 0–10 cm) and rootzone (0–100 cm) depths, as well as key ecohydrological variables like gross primary productivity (GPP), leaf area index (LAI), and evapotranspiration (ET), and their coupling. Models are benchmarked against multiple observational and assimilated datasets to assess both state variables and cross-variable relationships. Surface SM is generally well represented (r > 0.87), while rootzone SM variability is systematically overestimated (normalized standard deviation > 1). ET shows strong agreement with observations (r > 0.9), whereas GPP and LAI exhibit larger inter-model spread. Skill in individual variables does not guarantee realistic SM–ecohydrology coupling, which varies strongly across models and depends on the reference dataset. Köppen-based regional analyses reveal strong regime dependence, with several models performing well in Tropical and Temperate regions but degrading in Continental (high-latitude) zones. Across both global and regional benchmarks, models cluster by land surface framework, indicating that structural choices in soil hydrology and soil–plant coupling exert a first-order control on performance. These results provide process-relevant benchmarks and suggest that improving the representation of vertical soil structure, rooting depth distributions, and soil–plant hydraulic coupling will be central to advancing soil moisture realism in next-generation Earth system models.

CMIP6↗
NASA NTRS1988

Toward a computational theory for motion understanding: The expert animators model

Artificial intelligence researchers claim to understand some aspect of human intelligence when their model is able to emulate it. In the context of computer graphics, the ability to go from motion representation to convincing animation should accordingly be treated not simply as a trick for computer graphics programmers but as important epistemological and methodological goal. In this paper we investigate a unifying model for animating a group of articulated bodies such as humans and robots in a three-dimensional environment. The proposed model is considered in the framework of knowledge representation and processing, with special reference to motion knowledge. The model is meant to help setting the basis for a computational theory for motion understanding applied to articulated bodies.

Mohamed, Ahmed S.↗
NASA NTRS1988

The isotopic and chemical evolution of planets: Mars as a missing link

The study of planetary bodies has advanced to a stage where it is possible to contemplate general models for the chemical and physical evolution of planetary interiors, which might be referred to as UMPES (Unified Models of Planetary Evolution and Structure). UMPES would be able to predict the internal evolution and structure of a planet given certain input parameters such as mass, distance from the sun, and a time scale for accretion. Such models are highly dependent on natural observations because the basic material properties of planetary interiors, and the processes that take place during the evolution of planets are imperfectly understood. The idea of UMPES was particularly unrealistic when the only information available was from the earth. However, advances have been made in the understanding of the general aspects of planetary evolution now that there is geochemical and petrological data available for the moon and for meteorites.

Depaolo, D. J.↗
DOE OSTI2026

Non-Invasive Electrode Impedance Estimation for Optimized Charge Profile Parameterization of Lithium-Ion Batteries

This work presents a non-invasive method for parameterizing a physically motivated equivalent circuit model of lithium-ion batteries using operando electrochemical impedance spectroscopy and time-domain data. The proposed model consists exclusively of linear circuit elements, enabling computationally efficient simulation and real-time implementation on battery management system chips. By integrating frequency- and time-domain measurements, the model accurately estimates internal states such as the negative electrode potential, achieving a root mean square error of 12.3 mV during fast charging validation. Parameterization requires only rate tests with sinusoidal perturbations at three different ambient temperatures, making the approach experimentally accessible. The model reveals key insights into battery behavior, including rate-dependent overpotentials primarily governed by charge transfer kinetics at the positive electrode, and temperature-dependent impedance contributions from both charge transfer and solid-state diffusion processes. Validation using reference electrodes confirms the model’s ability to detect lithium plating onset and reproduce impedance behavior across a wide range of operating conditions. The approach enables in situ optimization of fast charging profiles and lays the foundation for future extensions incorporating aging effects and plating dynamics.

25 ENERGY STORAGE↗