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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

Implementation of McMurchie–Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors

We report an implementation of the McMurchie− Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (SIMD) instruction sets. Like in our recent MD implementation for graphical processing units (GPUs) [Asadchev, A.; Valeev, E. F.. J. Chem. Phys. 2024, 160, 244109.], variable-sized batches of shellsets of integrals are evaluated at a time. By optimizing for the floating point instruction throughput rather than minimizing the number of operations, this approach achieves up to 50% of the theoretical hardware peak FP64 performance for many common SIMD-equipped platforms (AVX2, AVX512, NEON), which translates to speedups of up to 30 over the state-of-the-art one-shellset-at-a-time implementation of Obara−Saika-type schemes in Libint for a variety of primitive and contracted integrals. As with our previous work, we rely on the standard C++ programming language such as the std::simd standard library feature to be included in the 2026 ISO C++ standard without any explicit code generation to keep the code base small and portable. The implementation is part of the open source LibintX library freely available at https://github.com/ValeevGroup/libintx.

Basis sets↗
DOE OSTI2018

Machine Learning–Based Reduce Order Crystal Plasticity Modeling for ICME Applications

Abstract Crystal plasticity simulation is a widely used technique for studying the deformation processing of polycrystalline materials. However, inclusion of crystal plasticity simulation into design paradigms such as integrated computational materials engineering (ICME) is hindered by the computational cost of large-scale simulations. In this work, we present a machine learning (ML) framework using the material information platform, Open Citrination, to develop and calibrate a reduced order crystal plasticity model for face-centered cubic (FCC) polycrystalline materials, which can be both rapidly exercised and easily inverted. The reduced order model takes crystallographic texture, constitutive model parameters, and loading condition as inputs and returns the stress-strain curve and final texture. The model can also be inverted and take a stress-strain curve, loading condition, and final texture as inputs and return the initial texture and constitutive model parameters as outputs. Principal component analysis (PCA) is used to develop an efficient description of the crystallographic texture. A viscoplastic self-consistent (VPSC) crystal plasticity solver is used to create the training data by modeling the stress-strain behavior and evolution of texture during deformation processing.

Yuan, Mengfei↗
DOE OSTI2021

U.S. Domestic Pebble Bed Reactor: Security-by-Design

U.S. nuclear power facilities face increasing challenges in meeting dynamic security requirements caused by evolving and expanding threats while keeping cost reasonable to make nuclear energy competitive. The past approach has often included implementing security features after a facility has been designed and without attention to optimization, which can lead to cost overruns. Incorporating security in the design process can provide robust, cost effective, and sufficient physical protection systems. The purpose of this work is both to develop a framework for the integration of security into the design phase of High Temperature Gas Reactors (HTGRs) that utilize pebble-based fuels and increase the use of modeling and simulation tools to optimize the design of physical protection systems. Specifically, this effort focuses on integrating security into the design phase of a model HTGR that meets current Nuclear Regulatory Commission (NRC) physical protection requirements and providing advanced solutions to improve physical protection and decrease costs. A suite of tools, including SCRIBE3D©, PATHTRACE© and Blender© were used to model a hypothetical, generic domestic HTGR facility. Physical protection elements such as sensors, cameras, barriers, and guard forces were added to the model based on best practices for physical protection systems. Multiple outsider sabotage scenarios were examined with four-to eight adversaries to determine security metrics. The results of this work will influence physical protection system designs and facility designs for U.S. domestic HTGRs. This work will also demonstrate how a series of experimental and modeling capabilities across the Department of Energy (DOE) Complex can impact the design of and complete Safeguards and Security by Design (SSBD) for SMRs. The conclusions and recommendations in this document may be applicable to all SMR designs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

U.S. Domestic Microreactor Security-by-Design

U.S. nuclear power facilities face increasing challenges in meeting dynamic security requirements caused by evolving and expanding threats while keeping cost reasonable to make nuclear energy competitive. The past approach has often included implementing security features after a facility has been designed and without attention to optimization, which can lead to cost overruns. Incorporating security in the design process can provide robust, cost effective, and sufficient physical protection systems. The purpose of this work is both to develop a framework for the integration of security into the design phase of a microreactor and increase the use of modeling and simulation tools to optimize the design of physical protection systems. Specifically, this effort focuses on integrating security into the design phase of a model microreactor that meets current Nuclear Regulatory Commission (NRC) physical protection requirements and providing advanced solutions to improve physical protection and decrease costs. A suite of tools, including SCRIBE3D©, PATHTRACE© and Blender© were used to model a hypothetical, generic domestic microreactor facility. Physical protection elements such as sensors, cameras, barriers, and guard forces were added to the model based on best practices for physical protection systems. Multiple outsider sabotage scenarios were examined with four-to-eight adversaries to determine security metrics. The results of this work will influence physical protection system designs and facility designs for U.S. domestic microreactors. This work will also demonstrate how a series of experimental and modeling capabilities across the Department of Energy (DOE) Complex can impact the design of and complete Safeguards and Security by Design (SSBD) for microreactors. The conclusions and recommendations in this document may be applicable to all microreactor designs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

U.S. Domestic Security-by-Design: On Site Response Force Strategies

U.S. nuclear power facilities face increasing challenges in meeting dynamic security requirements caused by evolving and expanding threats while keeping cost reasonable to make nuclear energy competitive. The past approach has often included implementing security features after a facility has been designed and without attention to optimization, which can lead to cost overruns. Incorporating security in the design process can provide robust, cost- effective, and sufficient physical protection systems. The purpose of this work is both to develop a framework for the integration of security into the design phase of High Temperature Gas Reactors (HTGRs) that utilize pebble-based fuels and microreactors. Specifically, this effort focuses on integrating security into the design phase of a model HTGR and microreactor that meets current Nuclear Regulatory Commission (NRC) physical protection requirements and providing advanced solutions to improve physical protection and decrease costs. A suite of tools, including SCRIBE3D©, PATHTRACE© and Blender© were used to model a hypothetical, generic domestic HTGR facility and microreactor facility. Physical protection elements such as sensors, cameras, barriers, and onsite response forces were added to the model based on best practices for physical protection systems. Multiple outsider sabotage scenarios were examined with four-to-eight adversaries to determine security metrics. The results of this work will influence physical protection system designs and facility designs for U.S. domestic HTGRs and microreactors. This work will also demonstrate how a series of experimental and modeling capabilities across the Department of Energy (DOE) Complex can lead to efficient security systems that utilize an onsite response force. The conclusions and recommendations in this document may be applicable to all SMR designs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

U.S. Domestic Molten Salt Reactor: Security-by-Design

U.S. nuclear power facilities face increasing challenges in meeting dynamic security requirements caused by evolving and expanding threats while keeping costs reasonable to make nuclear energy competitive. The past approach has often included implementing security features after a facility has been designed and without attention to optimization, which can lead to cost overruns. Incorporating security in the design process can provide robust, economical, and effective physical protection systems (PPS). The purpose of this work is both to develop a framework for the integration of security into the design phase of a molten salt reactor (MSR) and show how to effectively design a PPS with a reduced staffing headcount. Specifically, this work focuses on integrating PPS design features into a developed facility layout by making minor modifications to building structures. A suite of tools, including Scribe3D©, PathTrace©, and Blender©, were used to model a hypothetical, generic domestic MSR facility. Physical protection elements such as sensors, cameras, barriers, and responders were added into the model based on defending the hypothetical MSR facility against a hypothetical design basis threat (DBT). Multiple outsider sabotage scenarios were examined, with adversary team sizes ranging from 4–8 to determine security system effectiveness. The results of this work will influence PPS designs and facility designs for U.S. domestic MSRs. This work will also demonstrate how a series of experimental and modeling capabilities across the Department of Energy (DOE) complex can impact the design and completion of security-by-design (SeBD) for small modular reactors (SMRs). The conclusions and recommendations in this document may be applicable to all SMR designs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Optimization of Window Positions for Wind-Driven Natural Ventilation Performance

This paper optimizes opening positions on building facades to maximize the natural ventilation’s potential for ventilation and cooling purposes. The paper demonstrates how to apply computational fluid dynamics (CFD) simulation results to architectural design processes, and how the CFD-driven decisions impact ventilation and cooling: (1) background: A CFD helps predict the natural ventilation’s potential, the integration of CFD results into design decision-making has not been actively practiced; (2) methods: Pressure data on building facades were obtained from CFD simulations and mapped into the 3D modeling environment, which were then used to identify optimal positions of two openings of a zone. The effect of the selected opening positions was validated with building energy simulations; (3) results: The cross-comparison study of different window positions based on different geographical locations quantified the impact on natural ventilation effectiveness; and (4) conclusions: The optimized window position was shown to be effective, and some optimal solutions contradicted the typical cross-ventilation strategy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1996

Operations engineering: Applying hands-on experience to the development process

The concepts behind operations engineering as applied to the requirements, design, development and testing of data processing systems are presented, together with the associated benefits. The objective of operations engineering is to reduce the overall life cycle costs by integrating operations experience with the development process. To achieve this goal, operations engineering seeks to reduce the development costs by that assuring operational requirements are incorporated into the design and development process as early as possible, and reduce the operational costs by decreasing operations staffing requirements and other related costs through improved system capabilities. The areas for improved system capabilities include: system recovery; data recovery; fault isolation; system operability; system flexibility; system automation; and system reporting. It is described how operations engineering is integrated with the development process, and the difficulties and misconceptions experienced in using operations engineering are discussed.

Alcott, Gary↗
NASA NTRS2011

Reliability and Maintainability Engineering - A Major Driver for Safety and Affordability

The United States National Aeronautics and Space Administration (NASA) is in the midst of an effort to design and build a safe and affordable heavy lift vehicle to go to the moon and beyond. To achieve that, NASA is seeking more innovative and efficient approaches to reduce cost while maintaining an acceptable level of safety and mission success. One area that has the potential to contribute significantly to achieving NASA safety and affordability goals is Reliability and Maintainability (R&M) engineering. Inadequate reliability or failure of critical safety items may directly jeopardize the safety of the user(s) and result in a loss of life. Inadequate reliability of equipment may directly jeopardize mission success. Systems designed to be more reliable (fewer failures) and maintainable (fewer resources needed) can lower the total life cycle cost. The Department of Defense (DOD) and industry experience has shown that optimized and adequate levels of R&M are critical for achieving a high level of safety and mission success, and low sustainment cost. Also, lessons learned from the Space Shuttle program clearly demonstrated the importance of R&M engineering in designing and operating safe and affordable launch systems. The Challenger and Columbia accidents are examples of the severe impact of design unreliability and process induced failures on system safety and mission success. These accidents demonstrated the criticality of reliability engineering in understanding component failure mechanisms and integrated system failures across the system elements interfaces. Experience from the shuttle program also shows that insufficient Reliability, Maintainability, and Supportability (RMS) engineering analyses upfront in the design phase can significantly increase the sustainment cost and, thereby, the total life cycle cost. Emphasis on RMS during the design phase is critical for identifying the design features and characteristics needed for time efficient processing, improved operational availability, and optimized maintenance and logistic support infrastructure. This paper discusses the role of R&M in a program acquisition phase and the potential impact of R&M on safety, mission success, operational availability, and affordability. This includes discussion of the R&M elements that need to be addressed and the R&M analyses that need to be performed in order to support a safe and affordable system design. The paper also provides some lessons learned from the Space Shuttle program on the impact of R&M on safety and affordability.

Safie, Fayssal M.↗
DOE OSTI2019

Chapter 1: Looking Forward: The Promise and Challenge of Exascale Computing

The demand for HFM development and HPC resources for improved predictive modelling capability for wind energy will continue to grow as industry and government seek solutions to (1) mitigate risk and uncertainty of technology development at multimegawatt-turbine scales, (2) address new requirements driving renewable energy deployment and high -penetration scenarios, (3) understand the impacts of multiple gigawatt-scale plant deployments on microclimatology and grid architectures for both land-based and offshore installation, and (4) evolve the systems and processes needed for the dispatch of renewable energy generation on a national scale supporting a mix of power-generation technologies. When considering the cost of developing a new offshore multimegawatt commercial wind turbine product line or the financial risk of a large offshore wind plant deployment, predictive HPC and HFM simulations that incorporate integrated design, cost analysis, and O&M predictions will become an essential part of the early design and development process.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Rapid Spacecraft Payload Development: In-Orbit Demonstration of Flight Software Reuse, Scalability, and Dependability

As space mission design trends towards shared, multi-mission platforms and high-performance onboard computing architectures, the number of spacecraft launched into operation is also steadily rising. Through ridesharing, spacecraft miniaturization, and other cost-reduction measures, the barriers to space are lowering, resulting in compounded growth in the amount of flight software being deployed. To meet the needs of both the growing quantity and evolving nature of spacecraft, flight software design must accordingly adapt to support more efficient development, solutions to computational resource-sharing, and software reusability. This paper focuses on a software payload demonstrating several core technologies that improve the state-of-the-art in these identified areas. Launched into low-earth orbit in January 2022, our software payload was conceived, designed, and delivered in a span of merely two months. It was developed on top of the NASA core Flight System (cFS) framework and the Distributed Spacecraft Autonomy (DSA) Comm cFS application, which translates cFS software bus messages across a Data Distribution Service (DDS) network. The flight software, packaged in Linux container images, was deployed as one of 18 flight applications managed through the Unibap SpaceCloud Framework. The applications were run on a Unibap iX5-102 radiation-tolerant payload computer, hosted on the D-Orbit SCV-004 spacecraft as part of an ESA-sponsored in-orbit technology test. Our payload, referred to as the DSA D-Orbit software, demonstrates the reusability of the DSA Comm app in a substantially different context and purpose as its original mission. Comm’s original design goal was to reliably distribute messages between spacecraft swarms of arbitrary size and dynamic network topology. However, we leverage this same functionality to introduce redundancy and opportunistic parallel data processing in the context of a representative onboard image processing workload. This adaptive mission architecture was enabled in part by the SpaceCloud Framework’s use of container virtualization as the payload integration interface. By using a base container image with common high-level language runtimes and libraries, we were able to rapidly design, develop, and validate our image processing application without many of the technological barriers common to flight software development. We present details the goals, approach, results, and lessons learned through this technology demonstration experiment and contextualize those observations against present and future challenges in spacecraft software development.

computer programming↗
DOE OSTI2019

In-can Melter for Fukushima Waste: From Laboratory Scale Tests to the Industrial Design Definition - 19021

The In-Can melter process is being developed and qualified to treat waste arising from decommissioning and dismantling operations. This robust, simple and versatile in situ vitrification process is designed for high or medium level waste and is compact enough to be implemented in a decommissioned cell or close to the waste to be treated. It is developed to treat liquid and solid waste, to produce a small amount of secondary waste and to minimize investment and operating costs. The In-Can vitrification process is also developed with a modular design in order to be adapted regarding to nuclear operators' needs and requirements. The close collaboration between the CEA and Orano constitutes a unique structure able to provide a full and integrated solution, from the scenarios studies and matrix design definitions to the industrial implementation. The evaluation of the In-Can process for Fukushima water treatment secondary waste is a project led by Orano, CEA and ANADEC. This paper presents the first results of this project from the scenarios and glass formulation studies to the feasibility evaluation to Fukushima Daiichi Nuclear Power Station implementation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1999

An Integrated Vehicle Modeling Environment

This paper describes an Integrated Vehicle Modeling Environment for estimating aircraft geometric, inertial, and aerodynamic characteristics, and for interfacing with a high fidelity, workstation based flight simulation architecture. The goals in developing this environment are to aid in the design of next generation intelligent fight control technologies, conduct research in advanced vehicle interface concepts for autonomous and semi-autonomous applications, and provide a value-added capability to the conceptual design and aircraft synthesis process. Results are presented for three aircraft by comparing estimates generated by the Integrated Vehicle Modeling Environment with known characteristics of each vehicle under consideration. The three aircraft are a modified F-15 with moveable canards attached to the airframe, a mid-sized, twin-engine commercial transport concept, and a small, single-engine, uninhabited aerial vehicle. Estimated physical properties and dynamic characteristics are correlated with those known for each aircraft over a large portion of the flight envelope of interest. These results represent the completion of a critical step toward meeting the stated goals for developing this modeling environment.

Totah, Joseph J.↗
DOE OSTI2023

Machine learning-based ethylene and carbon monoxide estimation, real-time optimization, and multivariable feedback control of an experimental electrochemical reactor

Electrochemical reduction of CO 2 gas is a novel CO 2 utilization technique that has the potential to mitigate the global climate crisis caused by anthropogenic CO 2 emissions, and enable the large-scale storage of energy generated from renewable sources in the form of carbon-based chemicals and fuels. However, due to the complexity of the electrochemical reactions, the explicit first-principles models for CO2 reduction are not available yet, and there has been a limited effort to develop process modeling, optimization and control of CO 2 electrochemical reactors. To this end, a rotating cylinder electrode (RCE) reactor has been constructed at UCLA to understand the mass transfer and reaction kinetics effects separately on the productivity. In the RCE reactor, the applied potential strongly influences the reaction energetics and the electrode rotation speed affects the hydrodynamic boundary layer and modifies the film mass transfer coefficient, which involves convective and diffusive transport. Further, the present work aims to develop a multi-input multi-output (MIMO) control scheme for the RCE reactor that integrates techniques from artificial and recurrent neural network modeling, nonlinear optimization, and process controller design. Specifically, production rates of two products from the experimental reactor, ethylene and carbon monoxide, are controlled by manipulating two inputs, applied potential and catalyst rotation speed. Process dynamics and controllability are analyzed, a feedback control strategy is designed and the controllers are tuned accordingly. The experimental electrochemical cell is employed to gather data for process modeling and implement the multivariable control system. Finally, the experimental results are presented which demonstrate excellent closed-loop performance by the control system and regulation of the outputs at three different set-points including an economically-optimal set-point.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Automated instant labeling chemistry workflow for real-time monitoring of monoclonal antibody N -glycosylation

With the transition toward continuous bioprocessing, process analytical technology (PAT) is becoming necessary for rapid and reliable in-process monitoring during biotherapeutics manufacturing. Bioprocess 4.0 is looking to build end-to-end bioprocesses that include PAT-enabled real-time process control. This is especially important for drug product quality attributes that can change during bioprocessing, such as protein N-glycosylation, a critical quality attribute for most monoclonal antibody (mAb) therapeutics. Glycosylation of mAbs is known to influence their efficacy as therapeutics and is regulated for a majority of mAb products on the market today. Currently, there is no method to truly measure N-glycosylation using on-line PAT, hence making it impractical to design upstream process control strategies. We recently described the N-GLYcanyzer workflow: an integrated PAT unit that measures mAb N-glycosylation within 3 hours of automated sampling from a bioreactor. Here, we integrated Agilent's Instant Procainamide (InstantPC) based chemistry workflow into the N-GLYcanyzer PAT unit to allow for nearly 10× faster near real-time analysis of mAb glycoforms. Furthermore, our methodology is explained in detail to allow for replication of the PAT workflow as well as present a case study demonstrating the use of this PAT to autonomously monitor a mammalian cell perfusion process at the bench scale to gain increased knowledge of mAb glycosylation dynamics during continuous biologics manufacturing using Chinese hamster ovary (CHO) cells.

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

Expected ${\boldsymbol H \xrightarrow{} {\boldsymbol{\mu^+\mu^-}}} $ measurement precision with ${\boldsymbol { e^{+}e^{-}}{\bf \xrightarrow{}}{ \boldsymbol{Z(q\bar{q})H}}}$ production at the CEPC *

Here, a search for the dimuon decay of the Standard Model Higgs boson is performed using Monte Carlo simulated events to mimic data corresponding to an integrated luminosity of 5.6 ab -1 collected with the Circular Electron-Positron Collider detector in e + e - collisions at $\sqrt{s}$ =240 GeV. This study investigates the e + e - →ZH, Z → $q\bar{q}$, H → μ + μ - process, and the expected significance considering only the statistical uncertainty in the data for a background-only hypothesis for a Higgs boson with a mass of 125 GeV is found to be 6.1 σ, corresponding to a precision of 19%. The systematic impacts from the background Monte Carlo statistical fluctuations are estimated to be negligible. Moreover, the dependence of the measurement accuracy on the muon momentum resolution of the CEPC detector is investigated. It is found that the muon momentum resolution must be better than 204 MeV to discover the H →μμ process at the nominal integrated luminosity. If the resolution is 100% worse than the designed parameter, the integrated luminosity must be greater than 7.2 ab -1 to reach 5σ significance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Assembly and Testing of a Tritium and Iodine Removal System for Use with Advanced Tritium Pretreatment

US regulations will require the removal of iodine and tritium, along with other volatile and semivolatile radionuclides, from the off-gas streams of nuclear fuel reprocessing plants. Tritium pretreatment is a head-end operation that could be incorporated within nuclear fuel reprocessing plants for the upfront removal and trapping of these volatiles species. Quantitative, up-front removal in a single compact system is of significant advantage because otherwise tritium and iodine distributes to other unit operations, each of which have associated off-gas streams also requiring treatment. Oak Ridge National Laboratory is presently developing an advanced tritium pretreatment process based on the oxidation of used nuclear fuel at low temperature using NO 2 /O 2 mixtures, which produces a fine powder. This process can result in the quantitative volatilization of both tritium and iodine. The powder product can be selected to be U 3 O 8 , UO 3 , or a nitrate by adjusting the processing conditions and the process can be readily interfaced to either conventional aqueous-based or advanced pyrochemical–based reprocessing plants. In preparation for a planned kilogram-scale hot cell demonstration of the advanced tritium pretreatment process with used nuclear fuel (UNF), an integrated iodine and tritium capture system was designed and assembled. Three experimental runs of this system were completed successfully. All the samples were submitted for analysis. The results and data analysis will be covered in a subsequent report to be issued by the Off-Gas Sigma Team. Several additional tests should be undertaken to provide additional information on the system’s performance. The objectives for the additional tests and test conditions are presented in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗