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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 OSTI2021

Lowest-dimensional portals to SU( N ) exotics

New matter fields charged under the strong nuclear force would have dramatic phenomenological implications. In this work, we systematically explore how these new states, which we postulate belong to some representation of SU(3) of quantum chromo-dynamics, could interact with standard model fields: We analyze all lowest-dimensional “portal” operators for any SU(3) representation, and motivated by grand unification, we extend our results to SU( N ) for N > 3. We provide a publicly available python code, “tessellation,” that automatically constructs said lowest-dimensional portal operators for any new exotic matter field charged under SU( N ) for any N .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Improving experimental phases for strong reflections prior to density modification

A genetic algorithm has been developed to optimize the phases of the strongest reflections in SIR/SAD data. This is shown to facilitate density modification and model building in several test cases. Experimental phasing of diffraction data from macromolecular crystals involves deriving phase probability distributions. These distributions are often bimodal, making their weighted average, the centroid phase, improbable, so that electron-density maps computed using centroid phases are often non-interpretable. Density modification brings in information about the characteristics of electron density in protein crystals. In successful cases, this allows a choice between the modes in the phase probability distributions, and the maps can cross the borderline between non-interpretable and interpretable. Based on the suggestions by Vekhter [Vekhter (2005 ▶), Acta Cryst. D61, 899–902], the impact of identifying optimized phases for a small number of strong reflections prior to the density-modification process was investigated while using the centroid phase as a starting point for the remaining reflections. A genetic algorithm was developed that optimizes the quality of such phases using the skewness of the density map as a target function. Phases optimized in this way are then used in density modification. In most of the tests, the resulting maps were of higher quality than maps generated from the original centroid phases. In one of the test cases, the new method sufficiently improved a marginal set of experimental SAD phases to enable successful map interpretation. A computer program, SISA, has been developed to apply this method for phase improvement in macromolecular crystallography.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Stochastic Modeling of Radioactive Material Releases

Nonreactor nuclear facilities operated under the approval authority of the U.S. Department of Energy use unmitigated hazard evaluations to determine if potential radiological doses associated with design basis events challenge or exceed dose evaluation guidelines. Unmitigated design basis events that sufficiently challenge dose evaluation guidelines or exceed the guidelines for members of the public or workers, merit selection of safety structures, systems, or components or other controls to prevent or mitigate the hazard. Idaho State University, in collaboration with Idaho National Laboratory, has developed a portable and simple to use software application called SODA (Stochastic Objective Decision-Aide) that stochastically calculates the radiation dose associated with hypothetical radiological material release scenarios. Rather than producing a point estimate of the dose, SODA produces a dose distribution result to allow a deeper understanding of the dose potential. SODA allows users to select the distribution type and parameter values for all of the input variables used to perform the dose calculation. SODA then randomly samples each distribution input variable and calculates the overall resulting dose distribution. In cases where an input variable distribution is unknown, a traditional single point value can be used. SODA was developed using the MATLAB coding framework. The software application has a graphical user input. SODA can be installed on both Windows and Mac computers and does not require MATLAB to function. SODA provides improved risk understanding leading to better informed decision making associated with establishing nuclear facility material-at-risk limits and safety structure, system, or component selection. It is important to note that SODA does not replace or compete with codes such as MACCS or RSAC, rather it is viewed as an easy to use supplemental tool to help improve risk understanding and support better informed decisions. The work was funded through a grant from the DOE Nuclear Safety Research and Development Program.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

Program Verification for Extreme-Scale Applications (Final Scientific/Technical Report)

The project seeks to develop tools and techniques to help software developers verify the correctness and accuracy of their code. The target domain is scientific software of the kind widely used and developed in the Department of Energy research community, with a particular focus on "extreme scale" programs - those that are expected to involve possibly millions of parallel threads of execution. The report covers the University of Delaware contribution to the collaborative project. The project had a number of successful outcomes, especially regarding the development and extension of the CIVL software verification framework. CIVL is a verification tool for C or Fortran programs that use MPI, OpenMP, CUDA, and/or Pthreads for parallelization. CIVL went through vast improvements and extensions, and was successfully applied to a number of challenging codes. It found a subtle bug in the Devito PDE framework. It was able to verify the functional correctness of a conjugate gradient solver using a novel probabilistic technique with vanishingly small chance of error. CIVL was used very successfully in verification competitions, and the CIVL solutions to the competition challenges were presented and published. CIVL was also used successfully by other researchers on a computational chemistry kernel.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Using a Large Language Model as a Building Block to Generate Usable Validation and Verification Suite for OpenMP

In the HPC area, both hardware and software move quickly. Often new hardware is developed and deployed, the corresponding software stack, including compilers and other tools, are under active development while leading edge software developers are working to port and tune their applications, all at the same time. While the software ecosystem is in flux, one of the key challenges for users is obtaining insight into the state of implementation of key features in the programming languages and models their applications are using – whether they have been implemented, and whether the implementation conforms to the specification, especially for newly implemented features (less tested by widespread use). OpenMP is one of the most prominent shared memory programming models used for on-node programming in HPC. With the shift towards accelerators (such as GPUs and FPGAs) and heterogeneous programming OpenMP features are getting more complex. It is natural to ask whether generative AI approaches, and large language models (LLMs) in particular, can help in producing validation and verification test suites to allow users better and faster insights into the availability and correctness of OpenMP features of interest. In this work, we explore the use of ChatGPT-4 to generate a suite of tests for OpenMP features. We have chosen a set of directives and clauses, a total of 78 combinations, which first appeared in OpenMP 3.0 (released in May 2008) but are also relevant for accelerators. We prompted ChatGPT to generate tests in the C and Fortran languages, for both host (CPU) and device (accelerator). On the Summit super-computer using the GNU implementation, we found that, of the 78 generated tests 67 C tests and 43 Fortran tests compiled successfully and fewer than those executed to completion. On further analysis we show that not all generated tests are valid. We document the process, results, and provide detailed analysis regarding the quality of tests generated. With the aim of providing input to a production quality validation and verification suite, we manually implement the corrections required to make the tests valid according to the current OpenMP specification. We quantify this effort as small, medium, or large, and record the lines of code changed to correct the invalid tests. With the corrected tests we validate recent implementations from HPE, AMD, and GNU on the Frontier supercomputer. Our experiment and subsequent analysis show that although LLMs are capable of producing HPC specific codes, they are limited by their understanding of the deeper semantics and restrictions of programming models such as OpenMP. Unsurprisingly more commonly used features have better support, while some OpenMP 3.0 directives such as sections and tasking are not universally supported on accelerators. We demonstrate that successful compilation and execution to completion are inadequate metrics for evaluating generated code and that, at this time, commodity LLMs require expert intervention for code verification. This points to gaps in the training data that is currently available for HPC. We demonstrate that with "small" effort 37% of generated invalid C tests and 63% of generated invalid Fortran tests could be corrected. This improves productivity of test generation as we circumvent writing from scratch and the common programming errors associated with it.

Pophale, Swaroop [ORNL] (ORCID:0000000185446367)↗
DOE OSTI2015

Model of fracture of metal melts and the strength of melts under dynamic conditions

The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Analysis of Spectral Lines in Large Databases of Synthetic Spectra for Massive Stars

In this paper, we describe a program that identifies in the optical spectrum the main parameters of a spectral line, namely the initial and final wavelengths, and the line depth. Moreover, using numerical calculations, it identifies and removes adjacent lines. Next, the program calculates the equivalent width and the FWHM. The software was tested in a sample of 300 lines in two databases of synthetic spectra generated by the CMFGEN and PoWR codes, and 300 lines in observed spectra from the IACOB database, showing a Gaussian distribution of relative errors, from which it is inferred that 80% of the measured lines have errors less than 17% and only 5% of the lines have errors greater than 26%. The program was also run on the entire database of 45,000 CMFGEN and 202 POWR synthetic spectra, generating a library of H i, He i, and He ii lines necessary to feed the FITspec code for the derivation of stellar parameters: effective temperature, surface gravity, and luminosity.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

Internal neutronics-temperature coupling in Serpent 2 - Reactivity differences resulting from choice of material property correlations

This paper describes the unique way of simultaneously solving the power and temperature distributions of a nuclear system with the Monte Carlo neutron transport code Serpent 2. The coupled solution is achieved through the implementation of an internal temperature solver and material property correlations in the code. The program structure is reviewed concerning the temperature solver and the internal correlations as well as the internal coupling between these two and the neutron transport part. To estimate the reactivity differences resulting from correlation choices a simple pin-cell case has been calculated. It is established, that some correlation choices may result in difference in reactivity of approximately 100 pcm. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Series Solution for Magnetic Flux Density of Circular Current Loop and a Relevant Application

The series solution to the magnetic flux density of a circular current loop is presented in the paper. The convergences of these series are assessed. Comparing the result with elliptic integral method, the validity and feasibility of series solution were verified. A computer program has been developed by the method to calculate the magnetic flux density of a multi-coil magnet and its uniformity successfully.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Global optimization constitutes an important and fundamental problem in theoretical studies in many chemical fields, such as catalysis, materials or separations problems. In this paper, a novel algorithm has been developed for the global optimization of large systems including neat and ligated clusters in gas phase, and supported clusters in periodic boundary conditions. The method is based on an updated artificial bee colony (ABC) algorithm method, that allows for adaptive-learning during the search process. The new algorithm is tested against four classes of systems of diverse chemical nature: gas phase Au_55, ligated Au_8^(2+), Au_8 supported on graphene oxide and defected rutile, and a large cluster assembly ?[Co?_6 Te_8 (PEt_3 )_6][C_60 ]_n, with sizes ranging between 1 to 3 nm and containing up to 1300 atoms. Reliable global minima (GMs) are obtained for all cases, either confirming published data or reporting new lower energy structures. The algorithm and interface to other codes in the form of an independent program, Northwest Potential Energy Search Engine (NWPEsSe), is freely available and it provides a powerful and efficient approach for global optimization of nanosized cluster systems. The work described in this publication was performed at Pacific Northwest National Laboratory (PNNL), which is operated by Battelle for the United States Department of Energy (DOE) under Contract DE-AC05-76RL0180. J. Z. and V.-A. G. acknowledge support from DOE, Office of Science, Office of Basic Energy Sci-ences, Chemical, Geological and Biological Sciences Division and computing resources from PNNL’s Research Computing Facility and the National Energy Research Scientific Computing Center.

Zhang, Jun↗
DOE OSTI2025

Automatically parallelizing batch inference on deep neural networks using Fiats and Fortran 2023 `do concurrent`

This paper introduces novel programming strategies that leverage features of the Fortran 2023 standard of the International Standards Organization (ISO) to automatically parallelize computations on deep neural networks. The paper focuses on the interplay of object-oriented, parallel, and functional programming paradigms in the Fiats deep learning library. We demonstrate how several infrequently used language features play a role in enabling efficient, parallel execution. Specifically, the ability to explicitly declare that a procedure is pure facilitates inference in the context of the language’s loop-parallelism construct `do concurrent`. Also, explicitly prohibiting the overriding of a parent type’s type-bound procedures eliminates the need for dynamic dispatch in performance-critical code. Finally, this paper uses batch inference calculations on a neural network surrogate for atmospheric aerosol dynamics to demonstrate that LLVM Flang compiler’s automatic parallelization of `do concurrent` achieves roughly the same performance and scalability as achieved by OpenMP compiler directives. We also demonstrate that double-precision inference costs 37–72% longer runtime than default-real precision with most values in the range 57-60%.

Rouson, Damian↗
DOE OSTI2015

Climate Science Performance, Data and Productivity on Titan

Climate Science models are flagship codes for the largest of high performance computing (HPC) resources, both in visibility, with the newly launched Department of Energy (DOE) Accelerated Climate Model for Energy (ACME) effort, and in terms of significant fractions of system usage. The performance of the DOE ACME model is captured with application level timers and examined through a sizeable run archive. Performance and variability of compute, queue time and ancillary services are examined. As Climate Science advances in the use of HPC resources there has been an increase in the required human and data systems to achieve programs goals. A description of current workflow processes (hardware, software, human) and planned automation of the workflow, along with historical and projected data in motion and at rest data usage, are detailed. The combination of these two topics motivates a description of future systems requirements for DOE Climate Modeling efforts, focusing on the growth of data storage and network and disk bandwidth required to handle data at an acceptable rate.

Mayer, Benjamin W↗
DOE OSTI2017

Modelling of the Nuclear Propulsion Rocket

Nuclear power propulsion rockets are used for the long distance missions in space. National Aeronautical and Space Administration (NASA) has developed several nuclear propulsion rockets since 1950. Especially Nuclear Engine for Rocket Vehicle Application (NERVA) program focused on long term missions in NASA. Planned/unplanned transients on nuclear thermal rockets have to be investigated for these rockets to be sure that they can be utilized for long term missions. This work demonstrates the modelling of nuclear propulsion rocket. By using this new model based on RELAP5 system code, corrosion induced blockages on radiation heat transfer has been investigated for the Pewee I rocket. The blockage locations in the coolant system have been defined based on the experimental data which is available in the literature to use in the computational models. To capture the 3 dimensional (3D) heat transfer modes in the reactor core of Pewee I, a detailed 3D system model has been developed to identify specifically the effect of corrosion on the radiation heat transfer. It was concluded that the pressure drop across the peripheral fuel element coolant holes was also larger than other channels. In addition, it was noticed that radiation heat transfer rate for the channels undergoing blockages increases when the radiation heat transfer rate in their neighbor channels decrease. The temperature of the peripheral fuel elements will gradually get closer to the melting point of Uranium Carbide, especially when the coolant channels undergo the most severe blockage.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Status of SPCA-ANL Software Development, Software Quality Assurance, and Application (FY2025)

SPCA-ANL is a simulation tool used to perform deterministic analyses of sodium spray and pool fires. Development of the SPCA-II (Spray Pool Combustion Analysis) code began in the mid- 1980s as part of the Clinch River Breeder Reactor (CRBR) Project. At that time, development of SPCA-II, which was led by Rockwell International, was focused on treatment of large-scale sodium spray, stream, and pool fires that were anticipated to be prototypic of the steam generator building cells in CRBR. Under more recent DOE NE programmatic activities, the SPCA-II code was recovered from existing literature and underwent minor modifications to generate a stable executable. This recovered version of the code was not formally released. As part of the Versatile Test Reactor (VTR) Project in the 2010s, the SPCA-II code underwent key modifications to improve stability, address modeling deficiencies, improve consistency between the code manual and software, and address numerous bugs. At this point, SPCA-II was renamed SPCA-ANL. Given that SPCA-II served as the original basis for SPCA-ANL, both codes share an integrated history. Following termination of the VTR Project, the DOE NE Fast Reactor Program resumed support of the software with the goal of building and maintaining software infrastructure that can enable commercial-grade dedication of SPCA-ANL by an end user. Version 1.0, the first external release of SPCA-ANL, was generated in June 2024. This report summarizes the development and maintenance activities completed for SPCAANL in FY2025. This year’s work was focused on improving quality and usability of the code. The provisional Software Quality Assurance (SQA) program has been established and was used to test the procedures for infrastructure improvements, code development, bug fixes, and code releases, as described in the following sections of this report. A code Version 1.0.1 was released in FY25, as described in Chapter 4.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A software library based on this algorithm has been implemented in C++11 and has been released.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Summary of BISON Development Activities: NEAMS FY14 Report

This summary report contains an overview of work performed under the work package entitled “FY2014 NEAMS INL-Engineering Scale Fuel Performance & Interface with RPL Tools.” A first chapter identifies the specific FY-14 milestones, providing a basic description of the associated work and references to related detailed documentation. Where applicable, a representative technical result is provided. A second chapter summarizes substantial additional work including 1) efforts to improve numerical convergence and contact in BISON, 2) development of capability to simulate hydrogen behavior in Zircaloy cladding and 3) efforts to enhance collaborative work with the Halden Research Program. A final chapter briefly outlines planned future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Benchmark of the Kilowatt Reactor Using Stirling TechnologY (KRUSTY) Component Critical Configurations

Kilowatt Reactor Using Stirling TechnologY (KRUSTY) was a prototype for the U.S. National Aeronautics and Space Administration’s Kilopower Program. KRUSTY has a highly enriched uranium–molybdenum alloy (with 7.65 wt% molybdenum) annular core reflected by beryllium oxide with an outer stainless steel shield. Five configurations from the experimental campaign were chosen to be evaluated as benchmark cases. Uncertainties were evaluated in five categories: (1) criticality measurement, (2) mass and density, (3) dimensions, (4) material compositions, and (5) positioning. The largest contribution to the overall uncertainty in each case was from the radial alignment of the movable platen. A simplified model was created to increase computational efficiency, and an average bias of –16 pcm was calculated due to the simplifications. Sample calculations were completed for each case using MCNP6.2, COG, and MC21, all with ENDF/B-VIII.0 nuclear data. For MCNP6.2, the average difference (absolute value) between the calculated and experimental $k_{eff}$ for the five configurations was 14 pcm for both the detailed and the simplified models. The $k_{eff}$ results from all three codes are within 1σ of the benchmark values. KRUSTY’s value as a benchmark is due to its sensitivity to beryllium and molybdenum. For beryllium, KRUSTY adds an 18th benchmark with a total cross-section sensitivity greater than 0.05%/%/(unit lethargy). For molybdenum, KRUSTY adds a 9th benchmark with a total cross-section sensitivity greater than 0.004%/%/(unit lethargy).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities

We present new techniques for an automatic computation of the kinetic energy operator in analytical form. These techniques are based on the use of the polyspherical approach and are extended to take into account Cartesian coordinates as well. An automatic procedure is developed where analytical expressions are obtained by symbolic calculations. This procedure is a full generalization of the one presented in Ndong et al., [J. Chem. Phys. 136, 034107 (2012)]. The correctness of the new implementation is analyzed by comparison with results obtained from the TNUM program. We give several illustrations that could be useful for users of the code. In particular, we discuss some cyclic compounds which are important in photochemistry. Among others, we show that choosing a well-adapted parameterization and decomposition into subsystems can allow one to avoid singularities in the kinetic energy operator. We also discuss a relation between polyspherical and Z-matrix coordinates: this comparison could be helpful for building an interface between the new code and a quantum chemistry package.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗