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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Collective mode Brownian dynamics: A method for fast relaxation of statistical ensembles

Sampling equilibrium configurations of correlated systems of particles with long relaxation times (e.g., polymeric solutions) using conventional molecular dynamics and Monte Carlo methods can be challenging. This is especially true for systems with complicated, extended bond network topologies and other interactions that make the use and design of specialized relaxation protocols infeasible. We introduce a method based on Brownian dynamics simulations that can reduce the computational time it takes to reach equilibrium and draw decorrelated samples. Importantly, the method is completely agnostic to the particle configuration and the specifics of interparticle forces. In particular, we develop a mobility matrix that excites non-local, collective motion of N particles and can be computed efficiently in $\mathcal{O}(N)$ time. Particle motion in this scheme is computed by integrating the overdamped Langevin equation with an Euler–Maruyama scheme, in which Brownian displacements are drawn efficiently using a low-rank representation of the mobility matrix in position and wave space. We demonstrate the efficacy of the method with various examples from the realm of soft condensed matter and release a massively parallel implementation of the code as a plugin for the open-source package HOOMD-blue [J. A. Anderson et al., J. Comput. Phys. 227, 5342 (2008) and J. Glaser et al., Comput. Phys. Commun. 192, 97 (2015)] which runs on graphics processing units

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

We report an implementation of the McMurchie–Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular momenta l and varying degrees of contraction for graphical processing units (GPUs). This work builds upon our recent implementation of a matrix form of the MD algorithm that is efficient for GPU evaluation of 4-center 2-particle integrals over Gaussian AOs of high angular momenta (l ≥ 4) [A. Asadchev and E. F. Valeev, J. Phys. Chem. A 127, 10889–10895 (2023)]. The use of unconventional data layouts and three variants of the MD algorithm allow for the evaluation of integrals with double precision and sustained performance between 25% and 70% of the theoretical hardware peak. Performance assessment includes integrals over AOs with l ≤ 6 (a higher l is supported). Preliminary implementation of the Hartree–Fock exchange operator is presented and assessed for computations with up to a quadruple-zeta basis and more than 20 000 AOs. The corresponding C++ code is part of the experimental open-source LibintX library available at https://github.com/ValeevGroup/libintx.

Chemistry↗
NASA NTRS2010

Designing and Implementing an OVERFLOW Reader for ParaView and Comparing Performance Between Central Processing Units and Graphical Processing Units

In the Applied Aerosciences and CFD branch at Johnson Space Center, computational simulations are run that face many challenges. Two of which are the ability to customize software for specialized needs and the need to run simulations as fast as possible. There are many different tools that are used for running these simulations and each one has its own pros and cons. Once these simulations are run, there needs to be software capable of visualizing the results in an appealing manner. Some of this software is called open source, meaning that anyone can edit the source code to make modifications and distribute it to all other users in a future release. This is very useful, especially in this branch where many different tools are being used. File readers can be written to load any file format into a program, to ease the bridging from one tool to another. Programming such a reader requires knowledge of the file format that is being read as well as the equations necessary to obtain the derived values after loading. When running these CFD simulations, extremely large files are being loaded and having values being calculated. These simulations usually take a few hours to complete, even on the fastest machines. Graphics processing units (GPUs) are usually used to load the graphics for computers; however, in recent years, GPUs are being used for more generic applications because of the speed of these processors. Applications run on GPUs have been known to run up to forty times faster than they would on normal central processing units (CPUs). If these CFD programs are extended to run on GPUs, the amount of time they would require to complete would be much less. This would allow more simulations to be run in the same amount of time and possibly perform more complex computations.

Chawner, David M.↗
NASA NTRS2019

Vicarious Calibration of GOCI for the SeaDAS Ocean Color Retrieval

A key on-orbit calibration step for satellite remote sensing of ocean color is the vicarious calibration. This establishes the final gains for each spectral band on the sensor that minimize bias in the retrieved ocean color signal. The vicarious calibration is specific to the instrument and the atmospheric correction algorithm. The vicarious calibration gains for the Geostationary Ocean Color Imager (GOCI) are presented here, which were derived to optimize the performance ofNASA's standard atmospheric correction algorithm as implemented in the l2gen code and distributed through the SeaDAS open-source software package. Following NASA's protocols, the near-infrared(NIR) bands were calibrated first, and the visible bands were then calibrated relative to this fixed NIR calibration. The gain for the 745-nm NIR band was derived using a fixed aerosol model, which waschosen based on the Angstrom Coefficients derived from MODIS onAqua (MODISA). For the vicarious gains of the visible bands, twosources for the target water-leaving radiances were tested: matchupsfrom MODISA and climatological data from SeaWiFS. A validation analysis using AERONET-OC data shows an improvement in sensor performance when compared with results using the current vicarious gains and results using no vicarious calibration. Good agreement was found in vicarious gains derived using both concurrent MODISA and climatological SeaWiFS as vicarious calibration data sources. These results support the use of a concurrent sensor for the vicarious calibration when in situ data are not available and demonstrate that using climatology from a well-calibrated sensor like SeaWiFSfor the vicarious calibration is a valid alternative when it is not possible to use a concurrent sensor or in situ data. We recommend using the gains derived from concurrent GOCI matchups with MODISA for GOCI processing in SeaDAS/l2gen.

Concha, Javier↗
NASA NTRS2015

Mercury-T: A New Code to Study Tidally Evolving Multi-Planet Systems. Applications to Kepler-62

A large proportion of observed planetary systems contain several planets in a compact orbital configuration, and often harbor at least one close-in object. These systems are then most likely tidally evolving. We investigate how the effects of planet-planet interactions influence the tidal evolution of planets. We introduce for that purpose a new open-source addition to the Mercury N-body code, Mercury-T, which takes into account tides, general relativity and the effect of rotation-induced flattening in order to simulate the dynamical and tidal evolution of multi-planet systems. It uses a standard equilibrium tidal model, the constant time lag model. Besides, the evolution of the radius of several host bodies has been implemented (brown dwarfs, M-dwarfs of mass 0:1 M(sub ⨀), Sun-like stars, Jupiter). We validate the new code by comparing its output for one-planet systems to the secular equations results. We find that this code does respect the conservation of total angular momentum. We applied this new tool to the planetary system Kepler-62. We find that tides influence the stability of the system in some cases. We also show that while the four inner planets of the systems are likely to have slow rotation rates and small obliquities, the fifth planet could have a fast rotation rate and a high obliquity. This means that the two habitable zone planets of this system, Kepler-62e ad f are likely to have very different climate features, and this of course would influence their potential at hosting surface liquid water..

Dynamical evolution and stability↗
DOE OSTI2024

Thermodynamic Limits of Redox-Based Thermochemical Processes (REDOTHERM)

Solar thermochemical fuel production is a potential pathway for the production of sustain liquid drop-in fuels, which can help decarbonize the aviation and maritime sectors. In an attempt to analyze the commercial viability of this technology, several studies have been conducted, including system and technoeconomic analysis (TEA) modeling. However, most studies to date simply assume a given redox reactor efficiency, which is significantly higher than demonstrated values to date. While it is widely recognized that utilizing a counter-current flow (CF) configuration could increase the redox reactor efficiency, an over-simplification in the thermodynamic modeling may lead to unphysical results which has been included in multiple publications. The fact that the solar redox reactor is the least developed component in the process chain makes it hard to identify technology gaps and evaluate pathways to deployment at scale using this approach. In this work, a thermodynamic model for a moving oxide system has been developed, in a general form that allows to analyze the system for different redox-active materials, under a wide range of operating conditions, for both parallel and countercurrent flows. The model capabilites are demonstrated, and the model's code will be shared as an open-source on GitHub in the next few months.

chemical looping↗
DOE OSTI2024

Fusion Neutron Generator

The proposed code, named FROG (Fusion neutron Generator) is built upon the open-source particle transport Monte Carlo toolkit Geant4. Geant4 provides C++ classes that can be leveraged to build application-specific codes dealing with the transport of particles through matter. Geant4-based codes are applied in high-energy particle physics experiments, medical applications, shielding, and space applications for example. The FROG code allows the user to define the geometry of a neutron converter device shaped as a hollow cylinder, where a neutron breeding material such as lithium deuteride (LiD) is cladded by two concentric cylinders. Such neutron converter is then placed inside a regular nuclear fission reactor, where thermal neutrons will react with the neutron breeder material (typically, Lithium 6), and through a series of reactions, will generate high-energy neutrons – neutrons whose kinetic energy are around 14 MeV. The hollowed central portion can hold a specimen that will be bombarded by high-energy neutrons created inside the neutron breeding material. Figuratively speaking, this type of device transforms neutrons from thermal (~0.625 eV) to fusion (~14 MeV) energies and is sometimes termed “fusion-to-thermal neutron converters” in the literature. The code consists of C++ source file compiled and linked to generate an executable. The user can select the dimensions of the converter (radius, length, and thickness of the breeder material), the breeder material type, the cladding material, and the specimen material that will be activated or irradiated. As input, the neutron flux for a specific location inside a reactor, for instance, positions in ATR, is required. As output, the code predicts the number of high-energy neutrons produced, the total neutron flux and fluence as well as its detailed spectrum. The physics involved in such device is very complex, as it requires modeling neutron transport, light-ion (tritons) transport, as well as fusion reactions. The Geant4 toolkit provides the required physical models.

Martin, NicholasP. [Idaho National Laboratory (INL↗
DOE OSTI2020

Electron transport in gaseous detectors with a Python-based Monte Carlo simulation code

Understanding electron drift and diffusion in gases and gas mixtures is a topic of central importance for the development of modern particle detection instrumentation. The industry-standard MagBoltz code has become an invaluable tool during its 20 years of development, providing capability to solve for electron transport (‘swarm’) properties based on a growing encyclopedia of built-in collision cross sections. We have made a refactorization of this code from FORTRAN into Cython, and studied a range of gas mixtures of interest in high energy and nuclear physics. The results from the new open source PyBoltz package match the outputs from the original MagBoltz code, with comparable simulation speed. An extension to the capabilities of the original code is demonstrated, in implementation of a new Modified Effective Range Theory interface. We hope that the versatility afforded by the new Python code-base will encourage continued use and development of the MagBoltz tools by the particle physics community.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

Reducing V&V Cost of Flight Critical Systems: Myth or Reality?

This paper presents an overview of NASA research program on the V&V of flight critical systems. Five years ago, NASA started an effort to reduce the cost and possibly increase the effectiveness of V&V for flight critical systems. It is the right time to take a look back and realize what progress has been made. This paper describes our overall approach and the tools introduced to address different phases of the software lifecycle. For example, we have improved testing by developing a statistical learning approach tor defining test cases. The tool automatically identifies possible unsafe conditions by analyzing outliers in output data; using an iterative learning process, it can then generate more test cases that represent potentially unsafe regions of operation. At the code level, we have developed and made available as open source a static analyzer for C and C++ programs called IKOS. We have shown that IKOS is very precise in the analysis of embedded C programs (very few false positives) and a bit less for regular C and C++ code. At the design level, in collaboration with our NRA partners, we have developed a suite of analysis tools for Simulink models. The analysis is done in a compositional framework for scalability.

Brat, Guillaume P.↗
NASA NTRS2008

E-Standards For Mass Properties Engineering

A proposal is put forth to promote the concept of a Society of Allied Weight Engineers developed voluntary consensus standard for mass properties engineering. This standard would be an e-standard, and would encompass data, data manipulation, and reporting functionality. The standard would be implemented via an open-source SAWE distribution site with full SAWE member body access. Engineering societies and global standards initiatives are progressing toward modern engineering standards, which become functioning deliverable data sets. These data sets, if properly standardized, will integrate easily between supplier and customer enabling technically precise mass properties data exchange. The concepts of object-oriented programming support all of these requirements, and the use of a JavaTx based open-source development initiative is proposed. Results are reported for activity sponsored by the NASA Langley Research Center Innovation Institute to scope out requirements for developing a mass properties engineering e-standard. An initial software distribution is proposed. Upon completion, an open-source application programming interface will be available to SAWE members for the development of more specific programming requirements that are tailored to company and project requirements. A fully functioning application programming interface will permit code extension via company proprietary techniques, as well as through continued open-source initiatives.

Cerro, Jeffrey A.↗
DOE OSTI2024

On a Simplified Approach to Achieve Parallel Performance and Portability Across CPU and GPU Architectures

This paper presents software advances to easily exploit computer architectures consisting of a multi-core CPU and CPU+GPU to accelerate diverse types of high-performance computing (HPC) applications using a single code implementation. The paper describes and demonstrates the performance of the open-source C++ matrix and array (MATAR) library that uniquely offers: (1) a straightforward syntax for programming productivity, (2) usable data structures for data-oriented programming (DOP) for performance, and (3) a simple interface to the open-source C++ Kokkos library for portability and memory management across CPUs and GPUs. The portability across architectures with a single code implementation is achieved by automatically switching between diverse fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. The MATAR library solves many longstanding challenges associated with easily writing software that can run in parallel on any computer architecture. This work benefits projects seeking to write new C++ codes while also addressing the challenges of quickly making existing Fortran codes performant and portable over modern computer architectures with minimal syntactical changes from Fortran to C++. We demonstrate the feasibility of readily writing new C++ codes and modernizing existing codes with MATAR to be performant, parallel, and portable across diverse computer architectures.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2013

Ensemble Eclipse: A Process for Prefab Development Environment for the Ensemble Project

This software simplifies the process of having to set up an Eclipse IDE programming environment for the members of the cross-NASA center project, Ensemble. It achieves this by assembling all the necessary add-ons and custom tools/preferences. This software is unique in that it allows developers in the Ensemble Project (approximately 20 to 40 at any time) across multiple NASA centers to set up a development environment almost instantly and work on Ensemble software. The software automatically has the source code repositories and other vital information and settings included. The Eclipse IDE is an open-source development framework. The NASA (Ensemble-specific) version of the software includes Ensemble-specific plug-ins as well as settings for the Ensemble project. This software saves developers the time and hassle of setting up a programming environment, making sure that everything is set up in the correct manner for Ensemble development. Existing software (i.e., standard Eclipse) requires an intensive setup process that is both time-consuming and error prone. This software is built once by a single user and tested, allowing other developers to simply download and use the software

Wallick, Michael N.↗
DOE OSTI2026

SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations

The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian coordinates. This approach results in a code that is as precise as other implementations while being at least one order of magnitude more computationally efficient. The library can run on graphics processing units as well, achieving an additional order of magnitude in execution speed. This new implementation is simple to use and is provided under an open-source license; it can be readily used by other codes to avoid the error-prone and cumbersome implementation of the spherical harmonics.

Mathematics and Computing↗
DOE OSTI2022

Data on Cu- and Ni-Si-Mn-rich solute clustering in a neutron irradiated austenitic stainless steel

The data presented in this article is supplementary to the research article “Phase instabilities in austenitic steels during particle bombardment at high and low dose rates” (Levine et al.). Needle-shaped samples were prepared with focused ion beam milling from a 304L stainless steel that was irradiated with fast neutrons (E 0.1 MeV) in the BOR-60 reactor at 318 °C to 47.5 dpa. Atom probe tomography (APT) experiments in voltage mode were then conducted on a Cameca LEAP 5000X HR. Atom position, range, and mass spectrum files after reconstruction with Cameca’s IVAS software are included. Cu- and Ni-Si-Mn-rich solute nanoclusters were identified and analyzed using the Open Source Characterization of APT Reconstructions (OSCAR) program. Python code for OSCAR, information on the program’s underlying algorithm, and sample output files are provided. A proximity histogram of a Ni-Si-Mn-rich cluster and a 1D density/solute concentration profile of a Cu-rich cluster are given to demonstrate OSCAR’s analytical functionalities. The provided APT dataset is valuable for benchmarking phase instabilities in neutron-irradiated austenitic stainless steels that occur at high doses. The OSCAR program can be reused to process other APT data sets where solute nanoclustering is of interest.

42 ENGINEERING↗
DOE OSTI2023

A methodology to generate crystal-based molecular structures for atomistic simulations

Abstract We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ‘slabs’ with periodic boundary conditions (PBCs) and non-periodic solids such as Wulff structures. We also introduce a method to build crystal slabs with orthogonal PBC vectors. These methods are integrated into our code, Los Alamos Crystal Cut ( LCC ), which is open source and thus fully available to the community. Examples showing the use of these methods are given throughout the manuscript.

42 ENGINEERING↗
DOE OSTI2020

Optimization of a Cyclone Using Multiphase Flow Computational Fluid Dynamics

The U.S. Department of Energy National Energy Technology Laboratory's (NETL) 50 kW th chemical looping reactor (CLR) has an underperforming cyclone, which was designed using empirical correlations. To improve the performance of this cyclone using computational fluid dynamics (CFD)-based modeling simulations, four critical design parameters including the vortex tube radius and length, barrel radius, and the inlet width and height were optimized. Here, NETL's open source multiphase flow with interphase exchange (MFiX) CFD code has been used to model a series of cyclones by systematically varying the geometric design parameters. To perform the optimization process, the surrogate modeling and sensitivity analysis followed by the optimization capability in nodeworks was used. The basic methodology for the process is to employ a statistical design of experiments (DOE) method to generate sampling simulations that fill the design space. Corresponding CFD models are then created, executed, and postprocessed. A response surface is created to characterize the relationship between input parameters and the quantities of interest (QoI). Finally, the CFD-surrogate is used by an optimization method to find the optimal design condition based on the objective and constraints prescribed. The resulting optimal cyclone has a larger diameter and longer vortex tube, a larger diameter barrel, and a taller and narrower solids inlet. The improved design has a predicted pressure drop 11 times lower than the original design while reducing the mass loss by a factor of 2.3.

42 ENGINEERING↗
DOE OSTI2024

Energy Exascale Computational Fluid Dynamics Simulations With the Spectral Element Method

Development and application of the open-source GPU-based fluid-thermal simulation code, NekRS, are described. Time advancement is based on an efficient kth-order accurate timesplit formulation coupled with scalable iterative solvers. Spatial discretization is based on the high-order spectral element method (SEM), which affords the use of fast, low-memory, matrix-free operator evaluation. Further, recent developments include support for nonconforming meshes using overset grids and for GPU-based Lagrangian particle tracking. Results of large-eddy simulations of atmospheric boundary layers for wind-energy applications as well as extensive nuclear energy applications are presented.

42 ENGINEERING↗
DOE OSTI2021

COVID-19: Spatiotemporal social data analytics and machine learning for pandemic exploration and forecasting

This task focused on developing a preliminary approach to use machine learning (ML) to explore the relationship between county-level societal variables and COVID-19 parameters, including COVID-19 cases rates and counts and COVID-19 death rates and counts. The objective was to develop and test a prototype approach for linking COVID-19 and county-level data. The task focused on enhancing and applying existing LANL ML techniques to COVID-19. Our novel ML methods have been a subject of a recently approved U.S. patent. The codes based on these methods are already open-source released. Our ML tools (NMFk/NTFk) are applied to extract hidden features (signals, waves) in the analyzed datasets and automatically identify their optimal number. The features are extracted by identifying counties that have similarities between the county-level societal variables and the COVID-19 parameters. These demonstration analyses will facilitate the ongoing pandemic simulations and predictions performed by Los Alamos other institutions, as well as lay the groundwork for future work.

60 APPLIED LIFE SCIENCES↗