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NASA NTRS1994

A Compositional Relevance Model for Adaptive Information Retrieval

There is a growing need for rapid and effective access to information in large electronic documentation systems. Access can be facilitated if information relevant in the current problem solving context can be automatically supplied to the user. This includes information relevant to particular user profiles, tasks being performed, and problems being solved. However most of this knowledge on contextual relevance is not found within the contents of documents, and current hypermedia tools do not provide any easy mechanism to let users add this knowledge to their documents. We propose a compositional relevance network to automatically acquire the context in which previous information was found relevant. The model records information on the relevance of references based on user feedback for specific queries and contexts. It also generalizes such information to derive relevant references for similar queries and contexts. This model lets users filter information by context of relevance, build personalized views of documents over time, and share their views with other users. It also applies to any type of multimedia information. Compared to other approaches, it is less costly and doesn't require any a priori statistical computation, nor an extended training period. It is currently being implemented into the Computer Integrated Documentation system which enables integration of various technical documents in a hypertext framework.

Mathe, Nathalie↗

NASA NTRS2017

The Design of the Reference Orbit for NISAR, the NASA-ISRO Synthetic Aperture Radar Mission

The NISAR mission plans to use a 12-day-repeating sun-synchronous orbit for repeat-pass interferometry at multiple time scales using SAR data. For the interferometry to work the radar measurements must be made from within a critical baseline, which happens if all of the orbits are maintained to be within a fixed tube around a reference orbit. This paper describes the choice of dynamical models used in defining such a reference orbit, the perturbative effects of dynamics not considered in the repeat orbit, and the process of designing the orbit to repeat. We also describe our method for sharing the repeat orbit among multiple mission participants who use different models and software.

Hatch, Sara J.↗

NASA NTRS2017

The Design of the Reference Orbit for NISAR, the NASA-ISRO Synthetic Aperture Radar Mission

Hatch, Sara J.↗

DOE OSTI2015

Electronic spectra from TDDFT and machine learning in chemical space

Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

DRDMannTurb: A Python package for scalable, data-driven synthetic turbulence

Synthetic turbulence models (STMs) are used in wind engineering to generate realistic flow fields and are employed as inputs to industrial wind simulations. Examples include prescribing inlet conditions in large eddy simulations that model loads on wind turbines and tall buildings. We are interested in STMs capable of generating fluctuations based on prescribed second-moment statistics since such models can simulate environmental conditions that closely resemble on-site observations. To this end, the widely used Mann model (see Mann, 1994, 1998) is the inspiration for DRDMannTurb. The Mann model is described by three physical parameters: a magnitude parameter influencing the global variance of the wind field and corresponding to the Kolmogorov constant multiplied by the rate of viscous dissipation of the turbulent kinetic energy to the two-thirds, αϵ 2/3 , a turbulence length scale parameter L, and a nondimensional parameter Γ related to the lifetime of the eddies. A number of studies, as well as international standards (e.g., those by the International Electrotechnical Commission (IEC)), include recommended values for these three parameters with the goal of standardizing wind simulations according to observed energy spectra. Yet, having only three parameters, the Mann model faces limitations in accurately representing the diversity of observable spectra. This Python package enables users to extend the Mann model and more accurately fit field measurements through flexible neural network models of the eddy lifetime function. Following Keith et al. (2021), we refer to this class of models as Deep Rapid Distortion (DRD) models. DRDMannTurb also includes a general module implementing an efficient method for synthetic turbulence generation based on a domain decomposition technique. This technique is also described in Keith et al. (2021).

17 WIND ENERGY↗

DOE OSTI2016

Digital Architecture Planning Model

As part of the U.S. Department of Energy’s Light Water Reactor Sustainability Program, the Digital Architecture (DA) Project focuses on providing a model that nuclear utilities can refer to when planning deployment of advanced technologies. The digital architecture planning model (DAPM) is the methodology for mapping power plant operational and support activities into a DA that unifies all data sources needed by the utilities to operate their plants. The DA is defined as a collection of information technology capabilities needed to support and integrate a wide spectrum of real-time digital capabilities for performance improvements of nuclear power plants. DA can be thought of as integration of the separate instrumentation and control and information systems already in place in nuclear power plants, which are brought together for the purpose of creating new levels of automation in plant work activities. A major objective in DAPM development was to survey all key areas that needed to be reviewed in order for a utility to make knowledgeable decisions regarding needs and plans to implement a DA at the plant. The development was done in two steps. First, researchers surveyed the nuclear industry in order to learn their near-term plans for adopting new advanced capabilities and implementing a network (i.e., wireless and wire) infrastructure throughout the plant, including the power block. Secondly, a literature review covering regulatory documents, industry standards, and technical research reports and articles was conducted. The objective of the review was to identify key areas to be covered by the DAPM, which included the following: 1. The need for a DA and its benefits to the plant 2. Resources required to implement the DA 3. Challenges that need to be addressed and resolved to implement the DA 4. Roles and responsibilities of the DA implementation plan. The DAPM was developed based on results from the survey and the literature review. Model development, including the survey results and conclusions made about the key areas during the literature review, are described in this report.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

ResStock Measure Documentation: Reference Space Heating and Air Conditioning Upgrade Circa 2025

This report is part of a series describing different ResStock (TM) measures. "Measures" refers to energy efficiency retrofits that can be applied to buildings during modeling. This documentation covers the "Reference Space Heating and Air Conditioning Upgrade Circa 2025" measure upgrade methodology and briefly discusses key results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2015

FREQUENCY SHIFTS OF RESONANT MODES OF THE SUN DUE TO NEAR-SURFACE CONVECTIVE SCATTERING

Measurements of oscillation frequencies of the Sun and stars can provide important independent constraints on their internal structure and dynamics. Seismic models of these oscillations are used to connect structure and rotation of the star to its resonant frequencies, which are then compared with observations, the goal being that of minimizing the difference between the two. Even in the case of the Sun, for which structure models are highly tuned, observed frequencies show systematic deviations from modeled frequencies, a phenomenon referred to as the “surface term.” The dominant source of this systematic effect is thought to be vigorous near-surface convection, which is not well accounted for in both stellar modeling and mode-oscillation physics. Here we bring to bear the method of homogenization, applicable in the asymptotic limit of large wavelengths (in comparison to the correlation scale of convection), to characterize the effect of small-scale surface convection on resonant-mode frequencies in the Sun. We show that the full oscillation equations, in the presence of temporally stationary three-dimensional (3D) flows, can be reduced to an effective “quiet-Sun” wave equation with altered sound speed, Brünt–Väisäla frequency, and Lamb frequency. We derive the modified equation and relations for the appropriate averaging of 3D flows and thermal quantities to obtain the properties of this effective medium. Using flows obtained from 3D numerical simulations of near-surface convection, we quantify their effect on solar oscillation frequencies and find that they are shifted systematically and substantially. We argue therefore that consistent interpretations of resonant frequencies must include modifications to the wave equation that effectively capture the impact of vigorous hydrodynamic convection.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Knowledge Graph for End-to-End Traceability of an Integrated Human-Earth System Model

Integrated human-Earth system models inform energy-water-land system dynamics and policies, yet their results are difficult to trace through input-data, model structure, scenario configurations, and solved outputs. Because this information is siloed across disconnected artifacts, process-based IAMs have historically lacked a unified, queryable representation. Such lack of traceability prevents researchers from systematically isolating the multi-sector drivers of complex outcomes (such as tracing water-scarcity results back to distant energy-system dynamics) or conducting holistic uncertainty attribution across hundreds of interacting parameters. To address this concern, our work documents the software engineering process of a knowledge graph that unifies these four layers for the Global Change Analysis Model (GCAM-USA_Reference scenario, GCAM v9.1). The graph was built as a relational property graph in DuckDB from the run’s own artifacts: the input-preparation dependency map (gcamdata chunk map), the model’s XML input files, the run configuration, and the results database (BaseX), successfully mapping the model’s declared structure. The resulting graph comprises 204,321 nodes and 1,687,814 edges across 16 node types and 15 edge types, with approximately 16.3 million time-series values stored separately to maintain structural efficiency. To ensure representation fidelity, every edge carries an epistemic-status annotation recording the warrant for the relationship (structural, provenance, dependency, or model-derived), and a machine-readable provenance ledger classifying the origin of every schema element. Evaluation against a fixed five-benchmark suite with locked baselines reports zero structural orphans, zero dangling edge endpoints, and 100% of output-producing technologies traceable to raw input files. Two interactive interfaces present the graph, including a serverless browser application built on DuckDB-Wasm. By establishing the first end-to-end provenance framework for an IAM, this work enables researchers and scientists to systematically audit complex policy scenarios, debug model structures, and trace policy-relevant outputs to their data origins in real time.

Artifical Intelligence↗

DOE OSTI2014

A comparison of molecular dynamics and diffuse interface model predictions of Lennard-Jones fluid evaporation

The unsteady evaporation of a thin planar liquid film is studied by molecular dynamics simulations of Lennard-Jones fluid. The obtained results are compared with the predictions of a diffuse interface model in which capillary Korteweg contributions are added to hydrodynamic equations, in order to obtain a unified description of the liquid bulk, liquid-vapor interface and vapor region. Particular care has been taken in constructing a diffuse interface model matching the thermodynamic and transport properties of the Lennard-Jones fluid. The comparison of diffuse interface model and molecular dynamics results shows that, although good agreement is obtained in equilibrium conditions, remarkable deviations of diffuse interface model predictions from the reference molecular dynamics results are observed in the simulation of liquid film evaporation. It is also observed that molecular dynamics results are in good agreement with preliminary results obtained from a composite model which describes the liquid film by a standard hydrodynamic model and the vapor by the Boltzmann equation. The two mathematical model models are connected by kinetic boundary conditions assuming unit evaporation coefficient.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2006

Data Model Management for Space Information Systems

The Reference Architecture for Space Information Management (RASIM) suggests the separation of the data model from software components to promote the development of flexible information management systems. RASIM allows the data model to evolve independently from the software components and results in a robust implementation that remains viable as the domain changes. However, the development and management of data models within RASIM are difficult and time consuming tasks involving the choice of a notation, the capture of the model, its validation for consistency, and the export of the model for implementation. Current limitations to this approach include the lack of ability to capture comprehensive domain knowledge, the loss of significant modeling information during implementation, the lack of model visualization and documentation capabilities, and exports being limited to one or two schema types. The advent of the Semantic Web and its demand for sophisticated data models has addressed this situation by providing a new level of data model management in the form of ontology tools. In this paper we describe the use of a representative ontology tool to capture and manage a data model for a space information system. The resulting ontology is implementation independent. Novel on-line visualization and documentation capabilities are available automatically, and the ability to export to various schemas can be added through tool plug-ins. In addition, the ingestion of data instances into the ontology allows validation of the ontology and results in a domain knowledge base. Semantic browsers are easily configured for the knowledge base. For example the export of the knowledge base to RDF/XML and RDFS/XML and the use of open source metadata browsers provide ready-made user interfaces that support both text- and facet-based search. This paper will present the Planetary Data System (PDS) data model as a use case and describe the import of the data model into an ontology tool. We will also describe the current effort to provide interoperability with the European Space Agency (ESA)/Planetary Science Archive (PSA) which is critically dependent on a common data model.

RDF↗

NASA NTRS1990

A computational procedure for the dynamics of flexible beams within multibody systems

The dynamic analysis of three dimensional elastic beams which experience large rotational and large deformational motions are examined. The beam motion is modeled using an inertial reference for the translational displacements and a body-fixed reference for the rotational quantities. Finite strain rod theories are then defined in conjunction with the beam kinematic description which accounts for the effects of stretching, bending, torsion, and transverse shear deformations. A convected coordinate representation of the Cauchy stress tensor and a conjugate strain definition is introduced to model the beam deformation. To treat the beam dynamics, a two-stage modification of the central difference algorithm is presented to integrate the translational coordinates and the angular velocity vector. The angular orientation is then obtained from the application of an implicit integration algorithm to the Euler parameter/angular velocity kinematical relation. The combined developments of the objective internal force computation with the dynamic solution procedures result in the computational preservation of total energy for undamped systems. The present methodology is also extended to model the dynamics of deployment/retrieval of the flexible members. A moving spatial grid corresponding to the configuration of a deployed rigid beam is employed as a reference for the dynamic variables. A transient integration scheme which accurately accounts for the deforming spatial grid is derived from a space-time finite element discretization of a Hamiltonian variational statement. The computational results of this general deforming finite element beam formulation are compared to reported results for a planar inverse-spaghetti problem.

Downer, Janice Diane↗

NASA NTRS2012

The Performance of Current Atmospheric Radiation Codes in Phase I of CIRC

The Continual Intercomparison of Radiation Codes (CIRC) is intended as an evolving and regularly updated reference source for evaluation of radiative transfer (RT) codes used in Global Climate Models and other atmospheric applications. In our presentation we will discuss our evaluation of the performance of 13 shortwave and 11 longwave RT codes that participated in Phase I of CIRC. CIRC differs from previous intercomparisons in that it relies on an observationally validated catalogue of cases. The seven CIRC Phase I baseline cases, five cloud-free, and two with overcast liquid clouds, are built around observations by the Atmospheric Radiation Measurements (ARM) program that satisfy the goals .of Phase I, namely to examine RT model performance in realistic, yet not overly complex, atmospheric conditions. Besides the seven baseline cases, additional idealized "subcases" are also examined to facilitate interpretation of model errors. We will quantify individual model performance with respect to reference line-by-line calculations, and will also highlight RT code behavior for conditions of doubled CO2 , aspects of utilizing a spectral specification of surface albedo, and the impact of the inclusion of scattering in the thermal infrared. Our analysis suggests that RT codes should work towards improving their calculation of diffuse shortwave flux, shortwave absorption, treatment of spectral surface albedo, and shortwave CO2 forcing. Despite practical difficulties in comparing our results to previous results by the Intercomparison of Radiation Codes in Climate Models (ICRCCM) conducted about 20 years ago, it appears that the current generation of RT codes do indeed perform better than the codes of the ICRCCM era. By enhancing the range of conditions under which participating codes are tested, future CIRC phases will hopefully allow even more rigorous examination of RT code performance.

Oreopoulos, L.↗

DOE OSTI2022

A General State Estimation Formulation for Three-Phase Unbalanced Power Systems

Almost all of the three-phase state estimation algorithms assume existence of a reference bus whose phase angles are perfectly balanced. This assumption is quite realistic for transmission systems, and also for most distribution systems that are connected to a strong transmission system where transmission side can modeled by a balanced reference bus. However, for distribution systems having high penetration of renewable sources or for microgrids operating in islanded mode, the assumption of a balanced reference bus will not be realistic. While there are recent publications focusing on this problem, formulation of the three-phase unbalanced state estimation problem with proper treatment of the reference bus remains unaddressed. In this paper, a new formulation will be described where an accurate state estimation solution can be obtained for any unbalanced threephase system irrespective of its operating conditions (balanced or highly unbalanced), configuration (isolated microgrid, connected to transmission system, etc.) and whether or not it contains any synchronous generators. Validation of the proposed formulation will be carried out via simulations.

State Estimation, Distribution System, Unbalanced ↗

DOE OSTI2020

NEON AOP foliar trait maps, maps of model uncertainty estimates, and conifer map, East River, CO 2018

This data package contains mapped trait estimates and their uncertainties, and conifer map, for the National Ecological Observatory Network's Airborne Observation Platform survey data acquired over the Upper East River, Colorado in 2018. For full details, please see associated reference. in brief, trait models were developed independently for needle and non-needle leaf species using partial least squares regression (PLSR) using ground data from additional datasets: doi:10.15485/1618130, doi:10.15485/1618132, and doi:10.15485/1631278, merged with extracted spectral data from doi:10.15485/1618131. We separated vegetated pixels into needle and non-needle classes in order to generate a classification map based on the spectral differences between these leaf types (conifer.tif). We trained a deep learning model with custom architecture, detailed in Chadwick et al. In Press. The model performed with 0.998 true positive rate and 0.982 true negative rate, with ‘positives’ being non-needle identification. We then utilized PLSR to generate models of foliar traits for each leaf type. So that we could also map uncertainty in these predictions, we generated ten different models for needle and non-needle leaf species using different testing holdout sets of discrete sites. Each of these models was developed with a 100-fold cross validation procedure that utilized a 70% training set and 30% validation set with each fold, and then assessed based on the 10% of testing sites that were not included in that model’s development. The mean predicted value across the 10 models is used for the trait estimate in each pixel across the study area. The models are applied according to the leaf type designation in the conifer.tif map. The errors are the standard deviation across the 10 different models developed, with high error suggesting instability in model prediction and areas where values may not be reliable for ecological inference. These maps are only applied to areas with a NDVI > 0.5 to exclude non-vegetated areas. Shade masks could be applied to these data (doi:10.15485/1618131), but have not been for this data package. These data are also available on Google Earth Engine: https://code.earthengine.google.com/?asset=users/kdc/ER_NEON

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

BOPTEST: Initial FRP Test Case Development

To support an emulator model development of Building Optimization Testing (BOPTEST) framework, a team at the US Department of Energy’s Oak Ridge National Laboratory developed a medium-sized office building written in Modelica to serve as a reference test case. The reference test case was modeled based on an actual research platform that represents a typical medium-sized office building. This test case would encourage model-based design and testing of new controllers in which a developer first prototypes and debugs on a model before implementing in the real world. The developed preliminary model and control parameters will be further calibrated and tuned with actual measured data from experiments

42 ENGINEERING↗

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↗