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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The Vertebrate Breed Ontology: Toward Effective Breed Data Standardization

Abstract Background Limited universally-adopted data standards in veterinary medicine hinder data interoperability and therefore integration and comparison; this ultimately impedes the application of existing information-based tools to support advancement in diagnostics, treatments, and precision medicine. Hypothesis/Objectives A single, coherent, logic-based standard for documenting breed names in health, production, and research-related records will improve data use capabilities in veterinary and comparative medicine. Animals No live animals were used. Methods The Vertebrate Breed Ontology (VBO) was created from breed names and related information compiled from the Food and Agriculture Organization of the United Nations, breed registries, communities, and experts, using manual and computational approaches. Each breed is represented by a VBO term that includes breed information and provenance as metadata. VBO terms are classified using description logic to allow computational applications and Artificial Intelligence–readiness. Results VBO is an open, community-driven ontology representing over 19 500 livestock and companion animal breed concepts covering 49 species. Breeds are classified based on community and expert conventions (e.g., cattle breed) and supported by relations to the breed's genus and species indicated by National Center for Biotechnology Information (NCBI) Taxonomy terms. Relationships between VBO terms (e.g., relating breeds to their foundation stock) provide additional context to support advanced data analytics. VBO term metadata includes synonyms, breed identifiers/codes, and attributed cross-references to other databases. Conclusion and Clinical Importance The adoption of VBO as a standard for breed names in databases and veterinary electronic health records enhances veterinary data interoperability and computability, supporting precision medicine.

Veterinary Sciences↗
DOE OSTI2021

Transformational Challenge Reactor Safety Design and Radionuclide Retention Strategy

An integrated safety design and radionuclide (RN) retention strategy is developed to support the Transformational Challenge Reactor (TCR) demonstration. This demonstration aims to showcase viability for rapid deployment of a novel reactor by leveraging the advances in materials, manufacturing, and computational sciences through a highly integrated and agile design and development approach. This strategy provides a logical description and understanding of how RNs are contained within the facility. Rather than discussing fission product barriers individually between separate design and safety basis reports, this paper provides a consistent description and narrative to better facilitate regulatory interactions and focus safety design efforts. The principal barriers credited include the various coating layers in the tristructural isotropic (TRISO) fuel particle, the silicon carbide (SiC) matrix hosting the particles within the fuel element, the helium pressure boundary, and the confinement system. The choice and assumed performance of the credited barriers are highly conservative, which is a direct reflection of the low hazard that the TCR demonstration presents and the need to simplify and focus the safety review process accordingly. However, the strategy and the associated framework are generalized and may be adopted and tailored to support other advanced reactor demonstration efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Towards a Semantically-Enabled Control Strategy for Building Simulations: Integration of Semantic Technologies and Model Predictive Control

State-of-the-art building simulation control methods incorporate physical constraints into their mathematical models, but omit implicit constraints associated with policies of operation and dependency relationships among rules representing those constraints. To overcome these shortcomings, there is a recent trend in enabling the control strategies with inference-based rule checking capabilities. One solution is to exploit semantic web technologies in building simulation control. Such approaches provide the tools for semantic modeling of domains, and the ability to deduce new information based on the models through use of Description Logic (DL). In a step toward enabling this capability, this paper presents a cross-disciplinary data-driven control strategy for building energy management simulation that integrates semantic modeling and formal rule checking mechanisms into a Model Predictive Control (MPC) formulation. The results show that MPC provides superior levels of performance when initial conditions and inputs are derived from inference-based rules.

Delgoshaei, Parastoo↗
DOE OSTI2018

Logical inference derivation of the quantum theoretical description of Stern–Gerlach and Einstein–Podolsky–Rosen–Bohm experiments

Highlights: •Logical inference connects data and their description in terms of concepts. •It is used to derive the description of Stern–Gerlach experiments. •Logical inference yields the description of Einstein–Podolsky–Rosen–Bohm experiments. •These logical inference derivations do not rely on concepts of quantum theory. -- Abstract: It is shown that the quantum-theoretical descriptions of idealized Stern–Gerlach and Einstein–Podolsky–Rosen–Bohm experiments result from a logical inference treatment of robust experiments, without relying on concepts of quantum theory. For concreteness, the derivation is given for the case that the Stern–Gerlach magnet deflects the beam in three different directions, which in quantum theory corresponds to a description in terms of spin-1 particles. The logical inference description of the Einstein–Podolsky–Rosen–Bohm experiment is shown to contain the quantum theoretical description as a particular case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Pyomo.GDP: an ecosystem for logic based modeling and optimization development

We present three core principles for engineering-oriented integrated modeling and optimization tool sets—intuitive modeling contexts, systematic computer-aided reformulations, and flexible solution strategies—and describe how new developments in Pyomo.GDP for Generalized Disjunctive Programming (GDP) advance this vision. We describe a new logical expression system implementation for Pyomo.GDP allowing for a more intuitive description of logical propositions. The logical expression system supports automated reformulation of these logical constraints to linear constraints. We also describe two new logic-based global optimization solver implementations built on Pyomo.GDP that exploit logical structure to avoid “zero-flow” numerical difficulties that arise in nonlinear network design problems when nodes or streams disappear. These new solvers also demonstrate the capability to link to external libraries for expanded functionality within an integrated implementation. We present these new solvers in the context of a flexible array of solution paths available to GDP models. Finally, we present results on a new library of GDP models demonstrating the value of multiple solution approaches.

42 ENGINEERING↗
DOE OSTI2016

Towards Cache-Enabled, Order-Aware, Ontology-Based Stream Reasoning Framework

While streaming data have become increasingly more popular in business and research communities, semantic models and processing software for streaming data have not kept pace. Traditional semantic solutions have not addressed transient data streams. Semantic web languages (e.g., RDF, OWL) have typically addressed static data settings and linked data approaches have predominantly addressed static or growing data repositories. Streaming data settings have some fundamental differences; in particular, data are consumed on the fly and data may expire. Stream reasoning, a combination of stream processing and semantic reasoning, has emerged with the vision of providing "smart" processing of streaming data. C-SPARQL is a prominent stream reasoning system that handles semantic (RDF) data streams. Many stream reasoning systems including C-SPARQL use a sliding window and use data arrival time to evict data. For data streams that include expiration times, a simple arrival time scheme is inadequate if the window size does not match the expiration period. In this paper, we propose a cache-enabled, order-aware, ontology-based stream reasoning framework. This framework consumes RDF streams with expiration timestamps assigned by the streaming source. Our framework utilizes both arrival and expiration timestamps in its cache eviction policies. In addition, we introduce the notion of "semantic importance" which aims to address the relevance of data to the expected reasoning, thus enabling the eviction algorithms to be more context- and reasoning-aware when choosing what data to maintain for question answering. We evaluate this framework by implementing three different prototypes and utilizing five metrics. The trade-offs of deploying the proposed framework are also discussed.

Data Discovery↗
DOE OSTI2022

The Earth Model Column Collaboratory (EMC 2 ) v1.1: an open-source ground-based lidar and radar instrument simulator and subcolumn generator for large-scale models

Abstract. Climate models are essential for our comprehensive understanding of Earth's atmosphere and can provide critical insights on future changes decades ahead. Because of these critical roles, today's climate models are continuously being developed and evaluated using constraining observations and measurements obtained by satellites, airborne, and ground-based instruments. Instrument simulators can provide a bridge between the measured or retrieved quantities and their sampling in models and field observations while considering instrument sensitivity limitations. Here we present the Earth Model Column Collaboratory (EMC2), an open-source ground-based lidar and radar instrument simulator and subcolumn generator, specifically designed for large-scale models, in particular climate models, but also applicable to high-resolution model output. EMC2 provides a flexible framework enabling direct comparison of model output with ground-based observations, including generation of subcolumns that may statistically represent finer model spatial resolutions. In addition, EMC2 emulates ground-based (and air- or space-borne) measurements while remaining faithful to large-scale models' physical assumptions implemented in their cloud or radiation schemes. The simulator uses either single particle or bulk particle size distribution lookup tables, depending on the selected scheme approach, to perform the forward calculations. To facilitate model evaluation, EMC2 also includes three hydrometeor classification methods, namely, radar- and sounding-based cloud and precipitation detection and classification, lidar-based phase classification, and a Cloud Feedback Model Intercomparison Project Observational Simulator Package (COSP) lidar simulator emulator. The software is written in Python, is easy to use, and can be straightforwardly customized for different models, radars, and lidars. Following the description of the logic, functionality, features, and software structure of EMC2, we present a case study of highly supercooled mixed-phase cloud based on measurements from the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) West Antarctic Radiation Experiment (AWARE). We compare observations with the application of EMC2 to outputs from four configurations of the NASA Goddard Institute for Space Studies (GISS) climate model (ModelE3) in single-column model (SCM) mode and from a large-eddy simulation (LES) model. We show that two of the four ModelE3 configurations can form and maintain highly supercooled precipitating cloud for several hours, consistent with observations and LES. While our focus is on one of these ModelE3 configurations, which performed slightly better in this case study, both of these configurations and the LES results post-processed with EMC2 generally provide reasonable agreement with observed lidar and radar variables. As briefly demonstrated here, EMC2 can provide a lightweight and flexible framework for comparing the results of both large-scale and high-resolution models directly with observations, with relatively little overhead and multiple options for achieving consistency with model microphysical or radiation scheme physics.

58 GEOSCIENCES↗
DOE OSTI2019

Quantum Circuits for S-Box Implementation without Ancilla Qubits

A method is presented for implementing substitutions (S-boxes) in the form of quantum circuits without ancilla qubits. Quantum circuits are presented that implement substitutions in the GOST R 34.12-2015 block cipher “Magma” on four logical qubits, and the descriptions of quantum circuits implementing AES and GOST R 34.12-2015 “Kuznechik” S-boxes on 8 logical qubits—quantum circuits with minimum number of logical qubits—are given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Logical inference approach to relativistic quantum mechanics: Derivation of the Klein–Gordon equation

The logical inference approach to quantum theory, proposed earlier De Raedt et al. (2014), is considered in a relativistic setting. It is shown that the Klein–Gordon equation for a massive, charged, and spinless particle derives from the combination of the requirements that the space–time data collected by probing the particle is obtained from the most robust experiment and that on average, the classical relativistic equation of motion of a particle holds. - Highlights: • Logical inference applied to relativistic, massive, charged, and spinless particle experiments leads to the Klein–Gordon equation. • The relativistic Hamilton–Jacobi is scrutinized by employing a field description for the four-velocity. • Logical inference allows analysis of experiments with uncertainty in detection events and experimental conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Matminer: An open source toolkit for materials data mining

As materials data sets grow in size and scope, the role of data mining and statistical learning methods to analyze these materials data sets and build predictive models is becoming more important. This manuscript introduces matminer, an open-source, Python-based software platform to facilitate data-driven methods of analyzing and predicting materials properties. Matminer provides modules for retrieving large data sets from external databases such as the Materials Project, Citrination, Materials Data Facility, and Materials Platform for Data Science. It also provides implementations for an extensive library of feature extraction routines developed by the materials community, with 47 featurization classes that can generate thousands of individual descriptors and combine them into mathematical functions. Finally, matminer provides a visualization module for producing interactive, shareable plots. These functions are designed in a way that integrates closely with machine learning and data analysis packages already developed and in use by the Python data science community. We explain the structure and logic of matminer, provide a description of its various modules, and showcase several examples of how matminer can be used to collect data, reproduce data mining studies reported in the literature, and test new methodologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Optimizing Heat Recovery with Storage: Control Validation and Sensitivity Analysis of the Time-Independent Energy Recovery Plant Using Modelica

Heat recovery in large building central plants saves energy but traditionally requires simultaneous heating and cooling. The Time-Independent Energy Recovery (TIER) plant shifts this paradigm by integrating thermal energy storage (TES) to enable heat recovery regardless of concurrent demand, offering a highly efficient, space-saving solution to achieve California’s energy goals. However, its integration of heat recovery chillers, cooling-only chillers, cooling towers, and trim air-source heat pumps (ASHPs) creates growing control and sizing complexity. To overcome this, this study employs high-fidelity Modelica dynamic simulation to validate TIER control sequences and optimize equipment sizing. We translated the written Sequences of Operation into executable Control Description Language (CDL) to test logic against sub-hourly loads. This verification workflow successfully identified and resolved critical vulnerabilities, such as thermal storage freezing and equipment short-cycling, in a virtual environment prior to physical deployment. Then, the study analyzes TIER plant performance across three simulated building types in three locations, and a real building load profile, ensuring variety in heating and cooling loads, and simultaneity factors and explores sizing rules for the TES and ASHP capacity. The analysis shows that the TIER plant operates equipment efficiently leading to a plant SCOP of around 7.5 across all scenarios, higher than a traditional ASHP plant, and a viable pathway to de-risk complex system design and control through simulation to identify optimal designs that maximize energy efficiency, minimize operational costs, and ensure robust operation in varied environmental conditions, thereby facilitating the broader adoption of such a solution for large buildings.

Zanetti, Ettore↗
DOE OSTI2023

Model-based data center cooling controls comparative co-design

This article presents a comparative simulation-based control logic design process. It uses the Control Description Language (CDL) and the ASHRAE Guideline 36 high-performing building control sequences with the Modelica Buildings Library (MBL) to demonstrate a comparative analysis of two control designs for a data center chilled water plant. Details include a description of the closed-loop plant and control design methodology, including sizing and parameterization, base and alternative (Guideline 36) control logic with software implementation structure, and outline of the simulation experimentation process. The selected control designs are paired with comparable chilled water plant configurations. The models include a chiller, a water-side economizer, and an evaporative cooling tower. The plant provides cooling at 27ºC zone supply air temperature to a data center in Sacramento, CA. The comparative simulation results examined the impacts of a selected control logic detail, and present an example model-based design application. Overall, the simulation results showed a 25% annual and a 18% summer energy use reduction for alternative controls. This shows that simulation-based control logic design performance evaluation can improve energy efficiency and resilience aspects of system controls at large.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Ontobee: A linked ontology data server to support ontology term dereferencing, linkage, query and integration

Linked Data (LD) aims to achieve interconnected data by representing entities using Unified Resource Identifiers (URIs), and sharing information using Resource Description Frameworks (RDFs) and HTTP. Ontologies, which logically represent entities and relations in specific domains, are the basis of LD. Ontobee (http://www.ontobee.org/) is a linked ontology data server that stores ontology information using RDF triple store technology and supports query, visualization and linkage of ontology terms. Ontobee is also the default linked data server for publishing and browsing biomedical ontologies in the Open Biological Ontology (OBO) Foundry (http://obofoundry.org) library. Ontobee currently hosts more than 180 ontologies (including 131 OBO Foundry Library ontologies) with over four million terms. Ontobee provides a user-friendly web interface for querying and visualizing the details and hierarchy of a specific ontology term. Using the eXtensible Stylesheet Language Transformation (XSLT) technology, Ontobee is able to dereference a single ontology term URI, and then output RDF/eXtensible Markup Language (XML) for computer processing or display the HTML information on a web browser for human users. Statistics and detailed information are generated and displayed for each ontology listed in Ontobee. In addition, a SPARQL web interface is provided for custom advanced SPARQL queries of one or multiple ontologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Modbus RTU for Embedded Cyber Secure Inverter Controller

The Modbus communication protocol is a widely adopted communication standard in industrial control systems. This communication protocol is known for being reliable and straightforward to implement while being versatile in terms of its operating parameters while supporting multiple formats over various hardware infrastructures and architectures. Many intelligent devices such as Programmable Logic Controllers (PLCs), Human-Machine Interfaces (HMIs), Internet-of-Things (IoT), and various Operational Technologies (OT) utilize Modbus for their communication systems. These types of systems must communicate with each other through a standardized and central communication process. To support the integration of these modular systems, a Field-Programmable Gate Array (FPGA) can act as an embedded central routing fabric for this communication to take place. Embedded systems are versatile enough to interface with various devices and systems to accomplish various goals. Additionally, embedded systems require relatively small physical designs to minimize the required resources to facilitate the intended application by providing low-level system access. This minimization of system resources goes hand in hand with reducing the financial cost of a proposed solution or system. As remotely collaborating researchers often use FPGAs to prototype designs that are required to have a method for data transmission among systems, it is imperative to provide a baseline standard for communications among devices and systems. A typical method of implementing the Modbus RTU communication protocol in an embedded environment is using integrated logic architectures within the FPGA called “Intellectual Property (IP) cores.” IP cores can be designed using integrated logic or circuit designs to function as an embedded processor. These IP cores can then perform the required computational actions to support the Modbus RTU communication protocol by utilizing high-level programming languages such as the C programming language. The hardware description language of Very High-Speed Integrated Circuit Hardware Description Language (VHDL) allows for the control of real hardware at the logic gate and signal level. These logic gates and signals can be designed and controlled to perform desired actions based on the system design. Programming an FPGA using VHDL allows an individual to access the lowest abstraction level of the system during FPGA development. This level of abstraction is referred to as the register-transfer level (RTL), which gives access to manipulating values and variables at the register level. This register-level manipulation provides precision over creating the logical circuit within the FPGA, thus minimizing the required code to perform desired operations. The Modbus RTU communication protocol can be implemented within an FPGA using VHDL programming to establish a standardized and embedded serial communication pathway. This implementation provides a standardized communication protocol to streamline research efforts among researchers, thus increasing the efficiency of research efforts. Additionally, this Modbus RTU implementation requires fewer resources when compared to typical communication protocol implementations that utilize an IP core, reducing the hardware requirement for effective research efforts.

communication↗
DOE OSTI2020

Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water

Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of EDS to ab initio molecular dynamics (AIMD) simulation based on electronic density functional theory (DFT), the AIMD simulations of water were biased to reproduce its experimentally derived solvation structure. In particular, by solely biasing the O-O pair correlation functions, other structural and dynamical properties that were not biased were improved. In this work, the hypothesis is tested that directly biasing the OH pair correlation (and hence the H-O∙∙∙H hydrogen bonding), will provide an even better improvement of DFT-based water properties in AIMD simulations. The logic behind this hypothesis is that for most electronic DFT descriptions of water the hydrogen bonding is known to be deficient due to anomalous charge transfer and over polarization in the DFT. Using recent advances to the EDS learning algorithm, we thus train a minimal bias on AIMD water that reproduces the O-H radial distribution function derived from the highly accurate MB-pol model of water. Finally, it is then confirmed that biasing the O-H pair correlation alone can lead to improved AIMD water properties, with structural and dynamical properties in even closer to experiment than the previous EDS-AIMD model.

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

MPACT Programmer's Manual (V.4.3)

Figure 1 shows a high-level call chart for MPACT. The call chart uses the actual procedure names, starting with the main program name, MPACT. The only exception is the italicized names where the upstream procedure contains a number of subroutines calls. These calls are logically separated into blocks, such as setup basic info/inputs. Brief descriptions of what the procedure accomplishes are provided where needed. More detailed procedure information, including procedure arguments and definitions, can be found directly in the procedure header in the MPACT source code or Doxygen documentation (http://www.doxygen.nl/).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

VERA Core Physics Benchmark Progression Problem Results for VERA 3.6

This report contains a comparison of results obtained with VERA 3.6 Release Candidate 0 for the Core Physics Benchmark Progression Problems 1 through 9 to both computational tools and measured data from Watts Bar Unit 1 (WBN1). (Ref. 1 and Ref. 2) These problems progress from single pin cell analyses to full core depletion calculations. VERA results obtained for Problems 1 through 5 are compared against results obtained using the SCALE 6.2 Beta code KENO-VI. Results for Problem 6 and 7 are compared against those obtained using a coupled neutronic and thermal-hydraulic combination of the KAPL software MC21 and the CASL tool CTF. (Ref. 3, Ref. 4 and Ref. 5) VERA results from problems 5 and 9 are compared to data from WBN1. For all of the analyses contained in this report, VERA provided similar results to other state-of-the-art software programs and real reactor data. This indicates that the program is capable of modeling a full-scale PWR in a more discretized and computationally efficient manner than any other reactor physics program. Since the descriptions of the Core Physics Benchmark Progression Problems and the logic behind their selection is discussed in-depth elsewhere it is not covered in the scope of this document. Additionally, in-depth discussions of the software programs used in this analysis are not provided for the same rationale.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Synthesizing Distributed Energy Resources in Microgrids with Temporal Logic Specifications

Grid supportive modes integrated within distributed energy resources aim at improving the frequency response. However, hybrid behaviors induced by deadbands and other thresholds and their impact on system frequency remain unclear. This paper employs the parametric metric temporal logic specification for validating such behaviors to ensure adequate frequency response. It allows a richer description of system protections like under-frequency load shedding and can explore the temporal specification of frequency dynamics. The approach is applied on a diesel-wind fed microgrid and appropriate settings of deadband will be obtained, which can be regarded as a guideline for practitioners. The results are expected to be less conservative since the temporal properties are taken into accounts.

Zhang, Yichen↗