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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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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in GronOR applied to large molecular assemblies requires a design that takes full advantage of massively parallel supercomputer architectures and accelerator technologies. This work describes the implementation strategy and resulting performance characteristics. In addition to parallelization and acceleration, the software development strategy includes aspects of fault resiliency and heterogeneous computing. The program was designed for large-scale supercomputers but also runs effectively on small clusters and workstations for small molecular systems. GronOR is available as open source to the scientific community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular Systems

GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A systematic comparison of machine learning methods for modeling of dynamic processes applied to combustion emission rate modeling

Ten established, data-driven dynamic algorithms are surveyed and a practical guide for understanding these methods generated. Existing Python programming packages for implementing each algorithm are acknowledged, and the model equations necessary for prediction are presented. A case study on a coal-fired power plant’s NO x emission rates is performed, directly comparing each modeling method’s performance on a mutual system. Each model is evaluated by its root mean squared error (RMSE) on out-of-sample future horizon predictions. Optimal hyperparameters are identified using either an exhaustive search or genetic algorithm. The top five model structures of each method are used to recursively predict future NO x emission rates over a 60-step time horizon. The RMSE at each future timestep is determined, and the recursive output prediction trends compared against measurements in time. The GRU neural network is identified as the best candidate for representing the system, demonstrating accurate and stable predictions across the future horizon by all considered models, while satisfactory performance was observed in several of the ARX/NARX formulations. Finally, these efforts have contributed 1) a concise resource of multiple proven dynamic machine learning methods, 2) a practical guide explaining the use of these methods, effectively lowering the “barrier-to-entry” of deploying such models in control systems, 3) a comparison study evaluating each method’s performance on a mutual system, 4) demonstration of accurate multi-timestep emissions modeling suitable for systems-level control, and 5) generalizable results demonstrating the suitability of each method for prediction over a multi-step future horizon to other complex dynamic systems.

42 ENGINEERING↗
DOE OSTI2020

A coupled cluster framework for electrons and phonons

Here, we describe a coupled cluster framework for coupled systems of electrons and harmonic phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory. Benchmarks on the Hubbard–Holstein model allow us to assess the strengths and weaknesses of different coupled cluster approximations, which generally perform well for weak to moderate coupling. Finally, we report progress toward an implementation for ab initio calculations on solids and present some preliminary results on finite-size models of diamond with a linear electron–phonon coupling. We also report the implementation of electron–phonon coupling matrix elements from crystalline Gaussian type orbitals within the PySCF program package.

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

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

PCMDI Metrics Package

The Program for Climate Model Diagnosis & Intercomparison (PCMDI) Metrics Package (PMP) is used to provide "quick-look" objective comparisons of Earth System Models (ESMs) with one another and available observations. The PMP provides a diverse suite of analysis utilities each of which produce summary statistics that gauge the consistency between climate model simulations and available observations. The primary application of the PMP is to evaluate simulations from the Coupled Model Intercomparison Project (CMIP). It can also be used to provide objective performance summaries during the model development process as well as selected research purposes.

Ullrich, PaulA [Lawrence Livermore National Labora↗
DOE OSTI2021

Los Alamos National Laboratory SAVY-4000 Field Surveillance Plan (Update for 2021)

The Packaging Surveillance Program section of the Department of Energy (DOE) Manual 441.1- 1, Nuclear Material Packaging Manual (DOE 2008), requires DOE contractors to “ensure that a surveillance program is established and implemented to ensure the nuclear material storage package continues to meet its design criteria.” The Los Alamos National Laboratory (LANL) SAVY-4000 Field Surveillance Plan was first issued in fiscal year (FY) 2013. The surveillance plan is reviewed annually and updated as necessary based on SAVY-4000 surveillance findings, as well as results of the lifetime extension studies. Six surveillance plan updates have been issued, one in 2014, one in 2016, one in 2017, one in 2018 one in 2019 and one in 2020. This 2021 update documents what was actually done in 2020 and what is planned for 2021. Deviations from the 2020 surveillance plan were necessary because some of the planned surveillance containers were not available for examination.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Ageing Management for Extended Long-Term Dry Storage of Spent Nuclear Fuel and Transportation

The principal objectives of the Coordinated Research Project (CRP) and CRADA were to (1) investigate how ageing effects leading to degradation of materials used in the spent fuel dry storage systems could be managed by ageing management programs (AMPs) and (2) using existing AMPs as a basis, establish guidance on how to develop, generate, and maintain AMPs for dry storage systems of spent nuclear fuel (SNF) that can be accomplished in various ways. The PI (Dr. Liu) is an internationally recognized expert on ageing management for license renewal of nuclear power plants and independent spent fuel dry storage installations. Dr. Liu was invited by IAEA to participate in this CRP and served as Chair of the Working Group, supporting the IAEA CRP Lead, with other members from Argentina, the Czech Republic, France, Germany, Hungary, Japan, Pakistan, Spain, Switzerland, United Kingdom, and the United States of America. Argonne’s scope of work in the CRADA for the CRP included (1) ageing management guidance documents developed by Argonne for DOE and used by the Nuclear Regulatory Commission (NRC) and industry and (2) research leveraged from the DOE Office of Nuclear Energy on the mechanical properties of high-burnup fuel cladding and the ARG-US remote monitoring systems technology developed for the DOE Packaging Certification Program, Office of Packaging and Transportation, Office of Environmental Management.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

rmc-discord : reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals

A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is written in Python and optimized for performance and efficiency. Refinements of two user cases obtained with legacy neutron-scattering data demonstrate the effectiveness of the approach and the developed program. It is shown with bixbyite, a naturally occurring magnetic mineral, that the calculated three-dimensional spin-pair correlations are resolved with finer real-space resolution compared with the pair distribution function calculated directly from the reciprocal-space pattern. With the triangular lattice Ba 3 Co 2 O 6 (CO 3 ) 0.7 , refinements of occupational and displacive disorder are combined to extract the one-dimensional intra-chain correlations of carbonate molecules that move toward neighboring vacant sites to accommodate strain induced by electrostatic interactions. The program is packaged with a graphical user interface and extensible to serve the needs of single-crystal diffractometer instruments that collect diffuse-scattering data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

TRUST-EABM End-of-Year Report: Release FY20

The Delivery Environments (DE) program work package Testbeds to Reduce Uncertainties in Simulations and Tests (TRUST) is designed to quantify and reduce the uncertainty associated with experimental testing and numerical simulation of large engineering assemblies to support the efficient and responsive development of future systems. Because engineering assemblies contain a large number of uncertainty sources, well-characterized testbeds must be designed to isolate individual uncertainty sources. Once quantified, uncertainty sources can be compared to direct research and development funding towards the largest sources driving behavior of interest. Quantified uncertainty may also be propagated through engineering simulations to determine quantitative confidence in simulation predictions and for comparison against uncertainty in the experimental measurements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Test Report for the Qualification Testing of the ORNL-SFC-W-1 Special Form Capsule

Three prototypes the ORNL-SFC-W-1 special form capsules (SFCs) of the same design were evaluated to determine if the requirements of Title 49, Code of Federal Regulations (CFR), Part 173.469, Tests for Special Form Class 7 (Radioactive) Materials, were met. The results of the special form tests are documented in this test report. This report describes the special form testing activities performed on the three ORNL-SFC-W-1 capsules. The test units were designated as TU-1, TU-2 and TU-3. TU-1 was subjected to leak testing, impact testing and percussion testing. TU-1 was leak tested using the leak rate test specified in 49 CFR 173.469(a)(4)(i). The impact test was conducted according to the requirements in 49 CFR 173.469 (b)(1). The percussion test that was carried out on TU-1 was conducted in accordance with 49 CFR 173.469 (b)(2). Both TU-2 and TU-3 were subjected to a leak rate test as specified in 173.469(a)(4)(i) and a heat test as specified in 49 CFR 173.469(b)(4). Each test unit was leak tested before and after these respective tests. The leak rate tests performed were helium back-pressure tests and bubble tests as specified in American National Standards Institute (ANSI) N14.5-2014.The measured leak rates were converted to standard condition leak rates as specified in American Society for Testing and Measurement (ASTM) E 493. The determined standardized leak rates obtained from the test and the calculations for all the test units met the requirements for special form certification. The testing was performed under the direction of the Oak Ridge National Laboratory (ORNL) Package Testing Program (PTP).

42 ENGINEERING↗
DOE OSTI2025

Test Report for the Regulatory Testing of the Welded Isotek-SFC-W-3 Special Form Capsule

Two prototypes the welded ISOTEK-SFC-W-3 special form capsules (SFCs) of the same design were evaluated to determine if the requirements of Title 49, Code of Federal Regulations (CFR), Part 173.469, Tests for Special Form Class 7 (Radioactive) Materials, were met. The results of the special form tests are documented in this test report. This report describes the special form testing activities performed on the two welded ISOTEK-SFC-W-3 capsules. The test units were designated as TU-1 and TU-2. TU-1 was subjected to leak testing, percussion testing, and impact testing. TU-1 was leak tested using the leak rate test specified in 49 CFR 173.469(a)(4)(i). The impact test on TU-1 was conducted according to the requirements in 49 CFR 173.469 (b)(1). The percussion test that was carried out on TU-1 was conducted in accordance with 49 CFR 173.469 (b)(2). TU-2 was subjected to a leak rate test as specified in 173.469(a)(4)(i) and a heat test as specified in 49 CFR 173.469(b)(4). Each test unit was leak tested before and after these respective tests. The leak rate tests performed were helium back-pressure tests and bubble tests, as specified in American National Standards Institute (ANSI) N14.5-2014. The measured leak rates were converted to standard condition leak rates as specified in American Society for Testing and Measurement (ASTM) E 493. The determined standardized leak rates obtained from the test and the calculations for all the test units met the requirements for special form certification. The testing was performed under the direction of the Oak Ridge National Laboratory (ORNL) Package Testing Program (PTP).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Latest Updates on JSPEC - An IBS and Electron Cooling Simulation Program

JSPEC (JLab Simulation Package on Electron Cooling) is an open-source C++ program developed at Jefferson Lab, which simulates the evolution of the ion beam under the influence of both IBS and electron cooling effects. In this paper, we will report the latest updates to JSPEC. Firstly, we have added theoretical and numerical models that simulate the effect of the electron beam dispersion on non-magnetized cooling. Secondly, the cooler can now be treated as an element with length, rather than a thin lens. This change will impact the modelling of the ions and the electrons in the cooling rate calculation for both magnetized and non-magnetized cooling. Numeri-cal results will be provided to demonstrate the perfor-mance of the new models.

Zhang, H.↗
DOE OSTI2023

Stochastic Models, Indices & Optimization Algorithms for Pricing & Hedging Reliability Risks in Modern Power Grids: Data Plan - Princeton

We collected and cleaned the synthetic grid data produced by NREL for the Texas and New York synthetic grids. We developed a high dimensional joint stochastic model for load at the zone level, and solar and wind power productions at the asset level, capturing the spatial and temporal dependencies between all the variables, and demonstrated how such a model could be fitted to historical data. We designed and implemented a simulation engine which can produce Monte Carlo scenarios for the hourly day-ahead values of load, and solar and wind power productions at the spatial and temporal resolutions of the historical data used to fit the model. Finally we developed an open-source Python package which can, from an input grid model, efficiently use forecasts and large numbers of Monte Carlo scenarios to provide unit commitment and economic dispatch for each of these scenarios. The high dimensional stochastic model and the subsequent Monte Carlo simulation engine were implemented in the package PGscen and the corresponding UC and ED optimization programs in the package Vatic.

14 SOLAR ENERGY↗
DOE OSTI2022

Systems Packages for Washington State Building Performance Standard Incentive Program: Phase 1 Analysis

Starting in 2026 Washington State building performance standards will come into effect that require commercial buildings larger than 50,000 sf to meet site energy use intensity targets. To support a state incentive program designed to encourage building owners to start complying early, we characterized the building stock energy use of 11 building types, analyzed 43 energy upgrade measures, and developed seven packages of energy upgrade measures using the ComStock energy analysis tool. Each energy upgrade package included from 4 to 17 energy measures consisting of lighting, HVAC, and envelope upgrades. Package savings were calculated for four priority building types using a sample of 35,000 buildings characterized by four building area bins, three climate zones, and two county types (urban and rural). Of the 28 package and building type combinations analyzed, 17 (61%) met or exceeded program energy savings targets and two packages met targets for all four building types.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Lessons Learned from Open-Source Software Training Toward Expanding the Fusion Workforce

Within the United States (U.S.), the Fusion Innovation Research Engine (FIRE) Collaboratives seek to accelerate fusion technology development through wide-ranging community-driven research activities that bring together industry, laboratories, research institutes, and academia. Increasing the maturity of key components and systems for future fusion power plants (FPPs) toward commercialization, will, by necessity, increase the need for knowledgeable engineers, designers, and researchers in industry capable of integrating and further improving these technologies within industry FPP concepts. Further, various modeling and simulation packages support these programs and are under-development within them to drive design iteration and the development of FPP digital twins. To derive the greatest benefit from model output and capabilities, training these same specialists will be vital. Thus, the development of effective and accessible software onboarding and professional development opportunities focused on fusion will be key to keeping the pace of growth high in the coming decade and beyond. A similar need exists within the advanced fission reactor community, driven by an ever-growing need for carbon-free baseload power for industrial and data center applications. Within the U.S. and around the world, several open-source packages and frameworks exist to support this endeavor, and two we will highlight here are the Multiphysics Object Oriented Simulation Environment (MOOSE) framework and OpenMC. These packages, notably, are also being utilized in the FIRE Collaboratives program. In this presentation, we will highlight the lessons learned from over 30 years of combined software development and training experience, focused on developing strong technical software foundations within the nuclear workforce, from students to professional engineers & scientists. We will connect this experience to present and emerging needs in the fusion energy community, and, finally, will outline possible paths forward to develop a large, robust, global fusion workforce.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

3013 Surveillance Program Interim Summary Report (FY16-FY21)

The K-Area Documented Safety Analysis (DSA) requires the facility participate in the SRS Site Surveillance Program as a part of Shipping Package Qualification and Storage Surveillance Program. The Site Surveillance Program outlines activities for field surveillance and laboratory tests that demonstrate the 3013 containers meet the functional performance requirements described in the DSA. The SRS Surveillance Program also supports the complex-wide Integrated Surveillance Program (ISP) for 3013 containers in accordance with DOESTD-3013. The purpose of this report is to provide a summary of the SRS portion of the surveillance program activities from FY16 through FY21 and formally communicate the interpretation of these results by the Surveillance Program Authority (SPA).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Downselection and Basic Properties of Additively Manufactured ODS Alloys

In the AMMT program the work package for development of new materials aimed to explore the advanced manufacturing techniques that are feasible for the manufacturing of advanced materials components. A merit-based feasibility study was attempted to identify an accelerated development path for dispersion strengthened (ODS) alloys by creatively combining additive manufacturing (AM) technologies with the recent advances in ODS materials and traditional manufacturing technologies. For the fiscal year, the primary tasks were focused to develop additive manufacturing (AM) and post-build processing route for oxide dispersion strengthened (ODS) ferritic (Fe-Cr alloy or 14YWT) and austenitic (Fe-Cr-Ni alloys or 316L and 316H) alloys and to perform basic microstructural and mechanical characterizations to provide feedbacks to the alloy and processing design. Further, the multi-laboratory effort created collaboratively a decision criteria matrix to evaluate and downselect the new materials processed by advanced manufacturing methods. This report is to describe the ODS alloy processing routes combining AM processes and post-build thermomechanical treatments, mechanical and microstructural characteristics of the newly developed materials, and the application results of the decision criteria matrix for the AM ODS alloys including a downselected material and feasible processing route. Key mechanical test results including tensile strength, tensile ductility, and fracture toughness data and are reported and explained. Higher strength was measured from the ferritic ODS alloys, while higher ductility and fracture toughness were measured from the austenitic ODS alloys. Many of the decision criteria were scored the same for the AM ferritic and austenitic ODS alloys, however, the generally known fact that the austenitic alloys have higher corrosion resistance and significantly better ductility. Although these scores are not significantly different to make them highly discernable, the austenitic ODS alloys were downselected to be the primary materials group in the future research on ODS materials in AMMT program.

36 MATERIALS SCIENCE↗