Search NASA⌕ Search

SEARCH · Search NASA

Results for “Computer Tool”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,351 records · Page 75

Special Topic on High Performance Computing in Chemical Physics

Computational modeling and simulation have become indispensable scientific tools in virtually all areas of chemical, biomolecular, and materials systems research. Computation can provide unique and detailed atomic level information that is difficult or impossible to obtain through analytical theories and experimental investigations. In addition, recent advances in micro-electronics have resulted in computer architectures with unprecedented computational capabilities, from the largest supercomputers to common desktop computers. In conclusion, combined with the development of new computational domain science methodologies and novel programming models and techniques, this has resulted in modeling and simulation resources capable of providing results at or better than experimental chemical accuracy and for systems in increasingly realistic chemical environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Summary Report Of The FY25 Computational Fluid Dynamics Verification And Validation Exercises In The Advanced Reactor Technologies - Gas-cooled Reactor Program

Verification and Validation (V&V) of numerical tools is critical for ensuring reasonable predictions during design, safety analysis, and licensing. Recent work in the Advanced Reactor Technologies - Gas-cooled Reactor (ART-GCR) program has focused on V&V of common Computational Fluid Dynamics (CFD) tools that are used within the Untied States. This report presents an update on these CFD V&V activities. These Generation IV Forum (GIF) Very High Temperature Reactor (VHTR) Computational Methods, Validation, and Benchmarking (CMVB) is an international organization dedicated to the verification and validation of High Temperature Gas-Cooled Reactor (HTGR) simulation tools. Participation in the CMVB provides additional value to the V&V activities, as it allows for access to a wider range of data, and provides valuable benchmarking exercises. Three HTGR phenomena are targeted: Reactor Cavity Cooling System (RCCS) performance, core bypass flow, and lower plenum mixing. Simulations of the University of Wisconsin-Madison (UW-Madison) RCCS facilities are performed with Reynolds Averaged Navier-Stokes (RANS) in StarCCM+. Results are compared for both forced and natural convection conditions, with both exhibiting good agreement with experimental measurements. The Idaho National Laboratory (INL) matched index of refraction (MIR) and Korean Atomic Energy Research Institute (KAERI) bypass flow expeirments are used to validation CFD predictions of bypass flow. Simulations are performed with RANS in StarCCM+ and with Large Eddy Simulation (LES) in NekRS. Finally, preliminary simulations of the Institute of Nuclear and New Energy Technology (INET) lower plenum mixing facilities are presented. Initial work has developed models with LES, RANS, and porous media models. These preliminary models are presented and compared to each other to gauge differences in predictions with each of the three methods.

and Benchmarking (CMVB)↗

Managing Software Provenance to Enhance Reproducibility in Computational Research

Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years, sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. Here, we believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multiphysics scientific software.

97 MATHEMATICS AND COMPUTING↗

The Role of National Research and Education Networks Providing Connectivity and Advanced Network Services to Virtual Communities in Collaborative R&E Projects. CUDI: The Mexican Case Part 1, , In: ISUM 2015: High Performance Computer Applications

This paper describes the role of National Research and Education Networks (NRENs) and their aim to provide a seamless, large scale, high-speed, low-latency network to accelerate scientific and education discovery for national, regional or global collaborative projects that are dependent on the use of modern high performance distributed computing systems (HPDCS) to process mathematical models, produce new knowledge and drive innovation when resolving complex problems. NRENs have become the mainstream of communication and collaboration to integrate the efforts of large geographically distributed teams of Virtual Communities (VC) that - train, teach and learn-, -create, use and share- knowledge, data, information and communications technology resources (e.g. computer and information systems, middleware, tools, instruments, data sets, repositories, applications and services) building e-infrastructures necessary to meet the collaborative projects’ goals. The paper focuses on the current status of the Mexican NREN: CUDI, its future organization and political support, necessary to provide seamless, large scale, high-speed, low latency and secure national backbone and international links providing connectivity, advanced network services and technical support to VCs and their e-infrastructures in collaborative R&E projects within the country, the LAC region and worldwide.

Computer Science↗

Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM SciDAC) (Technical Final Report)

Runaway electrons can severely damage the plasma facing components on ITER during a major disruption and pose a major risk for tokamak fusion. It has been recognized that an adequate disruption mitigation system (DMS) is essential for the safe operation of ITER. The United States is responsible for the design and implementation of the disruption mitigation system on ITER, and in July 2016 the Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM) was launched by DOE, in a joint Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) collaboration. SCREAM was a comprehensive theory and simulation SciDAC center that provided physics guidance in the avoidance and mitigation of runaway electrons, and in tandem with domestic and international experiments, helped establish the qualitative and quantitative bases for safe operational scenarios and viable mitigation techniques. The SCREAM center assembled a national team of experts in runaway electron physics, tokamak disruptions, magnetohydrodynamic (MHD) simulation, and advanced algorithms and computing. The team combined advanced simulation and analysis capability facilitated by direct participation of ASCR SciDAC institutes with theoretical models and code development by FES scientists to focus on the runaway risk for ITER and tokamaks in general. The research scope was focussed on integrated simulations of kinetic runaway electrons, including MHD and fluid models of impurity transport, within a research plan guided by theory. The specific research tasks were (1) establish the fundamental physics of runaway generation, saturation, and dynamical evolution in a tokamak; (2) examine the critical path toward runaway avoidance; and (3) investigate the viability and effectiveness of the leading candidate schemes for runaway mitigation. In all three areas, members of the team carried out scoping studies that established the readiness for rapid and critical advances, especially in the deployment and further development of large-to extreme-scale simulation tools. Our multi-pronged computational approach included (1) relativistic Fokker-Planck solvers with discretization in phase space, (2) self-consistent particle-in-cell techniques, (3) particle-based Monte-Carlo, and (4) MHD-particle hybrid simulations. Cross-check between these different methods provided an additional means for verification and further bolstered the fidelity of our physics prediction. Validation against experimental results brings confidence to the predictive capability for ITER and frequently leads to new ideas for understanding and mitigating the thermal quench driven runaway electron phenomenon.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Towards grounding nuclear physics in QCD

Exascale computing could soon enable a predictive theory of nuclear structure and reactions rooted in the Standard Model, with quantifiable and systematically improvable uncertainties. Such a predictive theory will help exploit experiments that use nucleons and nuclei as laboratories for testing the Standard Model and its limitations. Examples include direct dark matter detection, neutrinoless double beta decay, and searches for permanent electric dipole moments of the neutron and atoms. It will also help connect QCD to the properties of cold neutron stars and hot supernova cores. We discuss how a quantitative bridge between QCD and the properties of nuclei and nuclear matter will require a synthesis of lattice QCD (especially as applied to two- and three- nucleon interactions), effective field theory, and ab initio methods for solving the nuclear many-body problem. While there are significant challenges that must be addressed in developing this triad of theoretical tools, the rapid advance of computing is accelerating progress. In particular, we focus this review on the anticipated advances from lattice QCD and how these advances will impact few-body effective theories of nuclear physics by providing critical input, such as constraints on unknown low-energy constants of the effective (field) theories. We also review particular challenges that must be overcome for the successful application of lattice QCD for low-energy nuclear physics. We describe progress in developing few-body effective (field) theories of nuclear physics, with an emphasis on HOBET, a non-relativistic effective theory of nuclear physics, which is less common in the literature. We use the examples of neutrinoless double beta decay and the nuclear-matter equation of state to illustrate how the coupling of lattice QCD to effective theory might impact our understanding of symmetries and exotic astrophysical environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

TU-H-CAMPUS-JeP2-05: Can Automatic Delineation of Cardiac Substructures On Noncontrast CT Be Used for Cardiac Toxicity Analysis?

Purpose: To evaluate the feasibility of using an automatic segmentation tool to delineate cardiac substructures from computed tomography (CT) images for cardiac toxicity analysis for non-small cell lung cancer (NSCLC) patients after radiotherapy. Methods: A multi-atlas segmentation tool developed in-house was used to delineate eleven cardiac substructures including the whole heart, four heart chambers, and six greater vessels automatically from the averaged 4DCT planning images for 49 NSCLC patients. The automatic segmented contours were edited appropriately by two experienced radiation oncologists. The modified contours were compared with the auto-segmented contours using Dice similarity coefficient (DSC) and mean surface distance (MSD) to evaluate how much modification was needed. In addition, the dose volume histogram (DVH) of the modified contours were compared with that of the auto-segmented contours to evaluate the dosimetric difference between modified and auto-segmented contours. Results: Of the eleven structures, the averaged DSC values ranged from 0.73 ± 0.08 to 0.95 ± 0.04 and the averaged MSD values ranged from 1.3 ± 0.6 mm to 2.9 ± 5.1mm for the 49 patients. Overall, the modification is small. The pulmonary vein (PV) and the inferior vena cava required the most modifications. The V30 (volume receiving 30 Gy or above) for the whole heart and the mean dose to the whole heart and four heart chambers did not show statistically significant difference between modified and auto-segmented contours. The maximum dose to the greater vessels did not show statistically significant difference except for the PV. Conclusion: The automatic segmentation of the cardiac substructures did not require substantial modification. The dosimetric evaluation showed no statistically significant difference between auto-segmented and modified contours except for the PV, which suggests that auto-segmented contours for the cardiac dose response study are feasible in the clinical practice with a minor modification to the PV vessel.

60 APPLIED LIFE SCIENCES↗

Quantum Information for Fusion Energy Sciences (Final Technical Report)

The simulation of plasma dynamics is a critical area of Fusion Energy Sciences (FES) due to it’s usefulness in predicting, controlling, and confining plasmas in the context of potential fusion reactors. The simulation of plasmas is a computationally difficult problem in both classical and quantum physics, motivating investigation into the potential of quantum computers to simulate these systems. This project took several concrete steps towards this goal by developing tools for improving the control, characterization, and calibration of quantum gates on a superconducting quantum computer, developing error suppression and mitigation tools to reduce errors on the quantum computer, and utilizing these advancements to simulate reduced models of plasma dynamics on the quantum computer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Quantum Information for Fusion Energy Sciences (Final Technical Report)

The simulation of plasma dynamics is a critical area of Fusion Energy Sciences (FES) due to it’s usefulness in predicting, controlling, and confining plasmas in the context of potential fusion reactors. The simulation of plasmas is a computationally difficult problem in both classical and quantum physics, motivating investigation into the potential of quantum computers to simulate these systems. This project took several concrete steps towards this goal by developing tools for improving the control, characterization, and calibration of quantum gates on a superconducting quantum computer, developing error suppression and mitigation tools to reduce errors on the quantum computer, and utilizing these advancements to simulate reduced models of plasma dynamics on the quantum computer. In order to efficiently simulate plasma physics, an optimal control method which synthesizes, directly at the pulse level, any quantum gate on qubit and qutrit systems was developed. Using four superconducting transmon quantum processors at Rigetti and LLNL, it was demonstrated that any arbitrary quantum gate on qubits and qutrits could be implemented with high fidelity, leading to a significantly reduced length of a gate sequence. A problem of interest in FES is the nonlinear optical process of laser pulse compression within a plasma. Since quantum physics is linear, simulating nonlinear operations is not naturally feasible on a quantum computer, however it is possible to simulated a quantized version of the nonlinear process. A quantization approach to convert nonlinear wave-wave interaction problems to Hamiltonian simulation problems was developed and demonstrated using two qubits on a Rigetti device. In this experiment, a number of error suppression and mitigation techniques were investigated to determine how best to utilize the finite quantum resources. This study provides an example of how plasma problems may be solved on near-term, noisy quantum computing platforms and identified a promising set of techniques. Building on the insights of these experiments, the investigation turned to linear electron-plasma wave physics. A connection was identified between a local one-dimensional lattice spin model and linear wave phenomena, allowing a plasma physics problem to be efficiently mapped to the quantum computer. In this framework, reflection and transmission of plasma waves at a sharp boundary was studied, as well as the propagation of waves through an inhomogeneous plasma medium. In addition to the suite of error suppression and mitigation techniques developed, this experiment introduced the use of a digital-analog gate scheme designed to efficiently simulate the plasma Hamiltonian. With hardware available at the conclusion of the project, simulation at the scale of 9 qubits and 15 timesteps (60 entangling layers) was achieved.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Verifying MCNP Models of the TEX High 240 Plutonium Benchmark

Computational modeling programs are invaluable tools that allow us to understand systems, safely develop new processes, and make reliable predictions about future designs. However, the effectiveness of these codes is limited by the degree to which their parameters match the real world. In the field of nuclear engineering, cross section data is one of these vital parameters. Accurate cross section data on important fissile and fissionable isotopes promotes the design of safer and more efficient fabrication, transportation, storage, and stockpiling of nuclear fuel. Unfortunately, there are knowledge gaps in data on key isotopes. In 2011, a multinational meeting hosted by the US Department of Energy Nuclear Criticality Safety Program ranked the priority of certain cross section data needs. In response, Lawrence Livermore National Lab (LLNL) designed the Thermal and Epithermal eXperiment (TEX) series of benchmark experiments. Benchmark experiments are used to validate current cross section data. They validate data by comparing the results of an actual experiment to the predicted results from a computational model. The data a benchmark applies to depends on the isotope and energy range the experiment’s neutron multiplication factor ( k eff ) is most sensitive to. The development and testing of the TEX High 240 Plutonium Benchmark will help validate 240 Pu cross section data. The configuration and materials of this benchmark are designed to be most sensitive to 240 Pu's intermediate energy range (from 0.625 ev to 100 keV ). MCNP® models of the assembly have been developed by LLNL and the results have been written in the final design report. In order for the discrepancies between benchmark models and experiments to be attributed to cross section inaccuracies, the accuracy of the models needs to be verified. The goal of this project is to verify of the results of LLNL's modeling by creating a new set of MCNP models and comparing the results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Sparse Data Machine Learning Integration with Theory, Experiment and Uncertainty Quantification: Process-Structure-Property-Performance of Friction Deformation Processing

Computer vision and deep learning tools that advance the ability to establish processing-structure-property-performance (PSPP) relations are presented. The Bayesian binning method for image segmentation enables quantitative analysis of microstructural features in an automated way, while the analysis of shapes and relative orientation of these features reveals local deformation maps indicative of both, material flow and residual stresses due to materials processing. The deep learning method leads to the previous knowledge agnostic mapping of empirically observed microstructural zones in friction stir welding (FSW) process and synthetic microstructure generation capability that is statistically equivalent to experimentally collected data.

97 MATHEMATICS AND COMPUTING↗

Background and Roadmap for a Distributed Computing and Data Ecosystem

The drivers for using distributed computing and data resources are emerging from many science domains and have been documented through several recent Department of Energy (DOE) workshop reports. The increased usage and availability of geographically distributed computing and storage resources also highlight the need for easy-to-use tools and procedures that can support the paradigm of distributed computing and data management transparently. Aiming to meet each laboratory’s programmatic needs, a variety of computing resources are available throughout the DOE complex under various access policies, operating systems, and hardware configurations. However, today no straightforward mechanisms or policies exist for a given researcher or group of researchers to easily access resources at different locations across the DOE laboratory system. At the same time, DOE research programs have supported the research and development of technologies and tools that could enable researchers to access distributed data and computing resources globally. Academic and industry activities have also developed mechanisms for the distributed federation of resources. We observe that such existing capabilities can be harnessed to create mechanisms that enable researchers to work seamlessly across facilities.

97 MATHEMATICS AND COMPUTING↗

SU-E-J-148: Tools for Development of 4D Proton CT

Purpose: To develop tools for performing 4D proton computed tomography (CT). Methods: A suitable patient with a tumor in the right lower lobe was selected from a set of 4D CT scans. The volumetric CT images formed the basis for calculating the parameters of a breathing model that allows reconstruction of a static reference CT and CT images in each breathing phase. The images were imported into the TOPAS Monte Carlo simulation platform for simulating an experimental proton CT scan with 45 projections spaced by 4 degree intervals. Each projection acquired data for 2 seconds followed by a gantry rotation for 2 seconds without acquisition. The scan covered 180 degrees with individual protons passing through a 9-cm slab of the patient’s lung covering the moving tumor. An initial proton energy sufficient for penetrating the patient from all directions was determined. Performing the proton CT simulation, TOPAS provided output of the proton energy and coordinates registered in two planes before and after the patient, respectively. The set of projection data was then used with an iterative reconstruction algorithm to generate a volumetric proton CT image set of the static reference image and the image obtained under breathing motion, respectively. Results: An initial proton energy of 230 MeV was found to be sufficient, while for an initial energy of 200 MeV a substantial number of protons did not penetrate the patient. The reconstruction of the static reference image set provided sufficient detail for treatment planning. Conclusion: We have developed tools to perform studies of proton CT in the presence of lung motion based on the TOPAS simulation toolkit. This will allow to optimize 4D reconstruction algorithms by synchronizing the acquired proton CT data with a breathing signal and utilizing a breathing model obtained prior to the proton CT scan. This research has been supported by the National Institute Of Biomedical Imaging And Bioengineering of the National Institutes of Health under Award Number R01EB013118.

60 APPLIED LIFE SCIENCES↗

Prescriptive provenance for streaming analysis of workflows at scale

Abstract- We extend our approach capturing and relating the provenance and performance metrics of computational workflows as a diagnostic tool for runtime optimization and placement. One important challenge is the volume of extracted data, both for performance metrics and provenance, even when specifying filters and focusing on quantities of interest in a simulation. We reduce this data by performing anomaly detection on streaming data and store provenance for the detected anomalies, an approach we call prescriptive provenance. This paper discusses the Chimbuko architecture enabling the approach. We present the use of a protein structure propagation workflow based on NWChemEx. We are testing algorithms for anomaly detection and present preliminary results here obtained with Local Outlier Factor. While scaling remains a challenge, these results show that our robust Chimbuko architecture for streaming analysis with prescriptive provenance is a promising approach.

97 MATHEMATICS AND COMPUTING↗

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect utilization of computational power make FN-DMC ideally positioned to leverage new advances in computing to address increasingly complex scientific problems. Even though the method is widely used as a computational gold standard, reproducibility across the numerous FN-DMC code implementations has yet to be demonstrated. This difficulty stems from the diverse array of DMC algorithms and trial wave functions, compounded by the method’s inherent stochastic nature. Here, this study represents a community-wide effort to assess the reproducibility of the method, affirming that yes, FN-DMC is reproducible (when handled with care). Using the water–methane dimer as the canonical test case, we compare results from eleven different FN-DMC codes and show that the approximations to treat the non-locality of pseudopotentials are the primary source of the discrepancies between them. In particular, we demonstrate that, for the same choice of determinantal component in the trial wave function, reliable and reproducible predictions can be achieved by employing the T-move, the determinant locality approximation, or the determinant T-move schemes, while the older locality approximation leads to considerable variability in results. These findings demonstrate that, with appropriate choices of algorithmic details, fixed-node DMC is reproducible across diverse community codes—highlighting the maturity and robustness of the method as a tool for open and reliable computational science.

Della Pia, Flaviano [Univ. of Cambridge (United Ki↗

Computer Aided Battery Engineering Consortium

A multi-national lab collaborative team was assembled that includes experts from academia and industry to enhance recently developed Computer-Aided Battery Engineering for Electric Drive Vehicles (CAEBAT)-II battery crush modeling tools and to develop microstructure models for electrode design - both computationally efficient. Task 1. The new Multi-Scale Multi-Domain model framework (GH-MSMD) provides 100x to 1,000x computation speed-up in battery electrochemical/thermal simulation while retaining modularity of particles and electrode-, cell-, and pack-level domains. The increased speed enables direct use of the full model in parameter identification. Task 2. Mechanical-electrochemical-thermal (MECT) models for mechanical abuse simulation were simultaneously coupled, enabling simultaneous modeling of electrochemical reactions during the short circuit, when necessary. The interactions between mechanical failure and battery cell performance were studied, and the flexibility of the model for various batteries structures and loading conditions was improved. Model validation is ongoing to compare with test data from Sandia National Laboratories. The ABDT tool was established in ANSYS. Task 3. Microstructural modeling was conducted to enhance next-generation electrode designs. This 3- year project will validate models for a variety of electrodes, complementing Advanced Battery Research programs. Prototype tools have been developed for electrochemical simulation and geometric reconstruction.

25 ENERGY STORAGE↗