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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Microscale modeling of effective mechanical and electrical properties of textiles

Here, a computational framework for assisting in the development of novel textiles is presented. Electronic textiles are key in the rapidly growing field of wearable electronics for both consumer and military uses. There are two main challenges to the modeling of electronic textiles: the discretization of the textile microstructure and the interaction between electromagnetic and mechanical fields. A director-based beam formulation with an assumed electrical current is used to discretize the fabric at the level of individual fibrils. The open-source package FEniCS was used to implement the finite element model. Contact integrals were added into the FEniCS framework so that multiphysics contact laws can be incorporated in the same framework, leveraging the code generation and automated differentiation capabilities of FEniCS to produce the tangents needed by the implicit solution method. The computational model is used to construct and determine the mechanical, thermal, and electrical properties of a representative volume elements of a plain woven textile. Dynamic relaxation to solve the mechanical fields and the electrical and thermal fields is solved statically for a given mechanical state. The simulated electrical responses are fit to a simplified Kirchhoff network model to determine effective resistances of the textile.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP

Many-body Green’s functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular environments. Based on Gaussian-type atomic orbitals and making use of resolution of identity techniques, the code is designed specifically for nonperiodic systems. Application to a small molecule reference set successfully validates the methodology and its implementation for a variety of excitation types covering an energy range from 2 to 8 eV in single molecules. Further, embedding each GW-BSE calculation into an atomistically resolved surrounding, typically obtained from Molecular Dynamics, accounts for effects originating from local fields and polarization. Using aqueous DNA as a prototypical system, different levels of electrostatic coupling between the regions in this GW-BSE/MM setup are demonstrated. Particular attention is paid to charge-transfer (CT) excitations in adenine base pairs. It is found that their energy is extremely sensitive to the specific environment and to polarization effects. The calculated redshift of the CT excitation energy compared to a nucelobase dimer treated in vacuum is of the order of 1 eV, which matches expectations from experimental data. Predicted lowest CT energies are below that of a single nucleobase excitation, indicating the possibility of an initial (fast) decay of such an UV excited state into a binucleobase CT exciton. Furthermore, the results show that VOTCA-XTP’s GW-BSE/MM is a powerful tool to study a wide range of types of electronic excitations in complex molecular environments.

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

Systematic analysis of magnetic equilibrium reconstruction with eddy currents on LTX- β

Magnetic equilibrium reconstruction in the Lithium Tokamak Experiment-Beta (LTX-β) is complicated by strong eddy currents and toroidal asymmetries arising from its segmented, close-fitting conducting shell. In the earlier experiment LTX, these three-dimensional (3D) conductor effects significantly distorted diagnostic signals and challenged conventional axisymmetric reconstruction methods. In this work, we demonstrate that accurate plasma equilibria can be recovered on LTX-β by incorporating a small number of dominant eddy current modes derived from realistic conductor models. Using the open-source $\tt{TokaMaker}$ Grad–Shafranov solver, we reconstruct equilibria across a systematically selected set of LTX-β discharges and validate them against the legacy $\tt{PSI-Tri}$ hybrid 2D-3D code. Our results show that fully 2D $\tt{TokaMaker}$ reconstructions achieve significantly improved agreement with flux loop and Mirnov probe measurements, reducing total chi-squared fitting errors, especially during startup. Finally, we develop new hybrid 2D-3D $\tt{TokaMaker}$ reconstructions by integrating the $\tt{ThinCurr}$ 3D eddy current model, which we optimize for significant further reduction of chi-squared in most scenarios. These findings underscore the importance of realistic wall-current modeling in short-pulse tokamaks, and establish a physics-based reconstruction framework that is extensible to devices with complex passive structures and 3D wall interactions.

Grad–Shafranov solver↗
DOE OSTI2017

Benchmarking and Evaluating Unified Memory for OpenMP GPU Offloading

Here, the latest OpenMP standard offers automatic device offloading capabilities which facilitate GPU programming. Despite this, there remain many challenges. One of these is the unified memory feature introduced in recent GPUs. GPUs in current and future HPC systems have enhanced support for unified memory space. In such systems, CPU and GPU can access each other's memory transparently, that is, the data movement is managed automatically by the underlying system software and hardware. Memory over subscription is also possible in these systems. However, there is a significant lack of knowledge about how this mechanism will perform, and how programmers should use it. We have modified several benchmarks codes, in the Rodinia benchmark suite, to study the behavior of OpenMP accelerator extensions and have used them to explore the impact of unified memory in an OpenMP context. We moreover modified the open source LLVM compiler to allow OpenMP programs to exploit unified memory. The results of our evaluation reveal that, while the performance of unified memory is comparable with that of normal GPU offloading for benchmarks with little data reuse, it suffers from significant overhead when GPU memory is over subcribed for benchmarks with large amount of data reuse. Based on these results, we provide several guidelines for programmers to achieve better performance with unified memory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

pnnl/projection_ntk

This is a repository for work conducted in our research paper we would like to make open source. The main features are that we forked another open source library and added functionality that enabled us to compute neural-kernel objects using random vector projection software for both computer vision and large language text models. The new features are specifically code that enables the calculation of objects we define and refer to as the projection pseudo neural tangent kernel and the projection trace neural tangent kernel; both of which are approximations of the empirical neural tangent kernel. The software that computes the projections themselves are not part of the invention, but are necessarily tied to our software and licensed via MIT license, and BSD 2 license.

Georgiev, Kristian↗
DOE OSTI2018

Development and Validation of a Geant4 Radiation Shielding Simulation Framework

Geant4 (`Geometry and Tracking') is a C++ Monte- Carlo simulation toolkit developed by the Geant4 Collaboration under CERN and is used to describe inter- actions between particles and matter. It has been shown, through significant benchmarking against physical experiments and other software, to be remarkably accurate at simulating interactions between particles and matter. Currently, Geant4 is being used on world-wide projects such as ATLAS, CMS, Muon g-2, and ILC, largely due to being accurate, open-source, and written in a modern language. This openness and modernity is striking when compared to other Monte-Carlo simulation toolkits such as the Fortran toolkit MCNP (Monte-Carlo N-Particle code), which is restricted in acquisition and use by the US government. Despite barriers in the use of MCNP and having been written in an antiquated language, MCNP is still considered industry-standard for many fields, including radiation shielding. This paper details the development and validation of a radiation shielding simulation framework in Geant4 aimed at flexibility and ease of simulations with the goal of replacing MCNP scripts.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Editorial: Neuroscience, computing, performance, and benchmarks: Why it matters to neuroscience how fast we can compute

At the turn of the millennium the computational neuroscience community realized that neuroscience was in a software crisis: software development was no longer progressing as expected and reproducibility declined. The International Neuroinformatics Coordinating Facility (INCF) was inaugurated in 2007 as an initiative to improve this situation. The INCF has since pursued its mission to help the development of standards and best practices. In a community paper published this very same year, Brette et al. tried to assess the state of the field and to establish a scientific approach to simulation technology, addressing foundational topics, such as which simulation schemes are best suited for the types of models we see in neuroscience. In 2015, a Frontiers Research Topic “Python in neuroscience” by Muller et al. triggered and documented a revolution in the neuroscience community, namely in the usage of the scripting language Python as a common language for interfacing with simulation codes and connecting between applications. The review by Einevoll et al. documented that simulation tools have since further matured and become reliable research instruments used by many scientific groups for their respective questions. Open source and community standard simulators today allow research groups to focus on their scientific questions and leave the details of the computational work to the community of simulator developers. A parallel development has occurred, which has been barely visible in neuroscientific circles beyond the community of simulator developers: Supercomputers used for large and complex scientific calculations have increased their performance from ~10 TeraFLOPS (10 13 floating point operations per second) in the early 2000s to above 1 ExaFLOPS (10 18 floating point operations per second) in the year 2022. This represents a 100,000-fold increase in our computational capabilities, or almost 17 doublings of computational capability in 22 years. Moore's law (the observation that it is economically viable to double the number of transistors in an integrated circuit every other 18–24 months) explains a part of this; our ability and willingness to build and operate physically larger computers, explains another part. It should be clear, however, that such a technological advancement requires software adaptations and under the hood, simulators had to reinvent themselves and change substantially to embrace this technological opportunity. It actually is quite remarkable that—apart from the change in semantics for the parallelization—this has mostly happened without the users knowing. The current Research Topic was motivated by the wish to assemble an update on the state of neuroscientific software (mostly simulators) in 2022, to assess whether we can see more clearly which scientific questions can (or cannot) be asked due to our increased capability of simulation, and also to anticipate whether and for how long we can expect this increase of computational capabilities to continue.

biophysically detailed models↗
DOE OSTI2025

Development and Validation of MALAMUTE model for Electric Field Assisted Sintering of Structural Materials

Fusion power plant designs feature extreme material performance requirements for structural material candidates. In addition to conventional alloys, more advanced composites and oxide dispersion strengthened (ODS) alloys are being explored, however, achieving the desired microstructures to maximize performance using traditional manufacturing methods can be challenging. The advanced manufacturing (AM) electric field-assisted sintering (EFAS) technique offers improved control over the final microstructure through higher heating and cooling rates and moderate pressures. Modeling and simulation tools show promise in elucidating the process-structure-property-performance (PSPP) correlation for AM-produced parts, including the EFAS process. An inherently multiscale process, the EFAS technique aligns well with the multiscale modeling capability of the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE)[cite]. We present here an electro-thermo-mechanical approach to modeling the EFAS process using the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) code. Prediction of the field and gradient distributions across the EFAS tooling is required to accurately describe the conditions for the lower-scale microstructural evolution models. In this work we present the MALAMUTE model developed to predict the electrical potential, temperature, and mechanical stress distribution across the EFAS graphite tooling and part at the larger engineering-scale. Validation of the MALAMUTE engineering-scale model is completed using data from experimental densification and pre-densified runs of iron powder via EFAS at 1000oC. These runs were conducted using a Thermal Technology DCS-5 EFAS system. Data collected during the experiment runs include the direct current (DC) supplied to the graphite tooling, the temperature of the graphite tooling as measured with a pyrometer, and the force applied to the top of the graphite tooling stack, and the data were recorded every 10 seconds. Our validation approach used the current and force data from the EFAS run as boundary condition inputs to the MAMALUTE simulation; the temperature data were used to evaluate the MALAMUTE EFAS model prediction. Results of the MALAMUTE simulations are employed to connect the external pyrometer temperature measurement to the temperature profile across the part undergoing consolidation. We investigate the impact of material property variation and mesh deformation on the temperature profile as predicted by MALAMUTE. We conclude by highlighting projects where the MALAMUTE EFAS modeling and simulation capabilities will be used to assist experimental design.

36 - MATERIALS SCIENCE↗
DOE OSTI2017

Automatic and Transparent Resource Contention Mitigation for Improving Large-Scale Parallel File System Performance

Proportional to the scale increases in HPC systems, many scientific applications are becoming increasingly data intensive, and parallel I/O has become one of the dominant factors impacting the large-scale HPC application performance. On a typical large-scale HPC system, we have observed that the lack of a global workload coordination coupled with the shared nature of storage systems cause load imbalance and resource contention over the end-to-end I/O paths resulting in severe performance degradation. I/O load imbalance on HPC systems is generally a self-inflicted wound and mostly occurs between the I/O paths and resources consumed by each individual job. In this paper, we introduce TAPP-IO, a dynamic, shared load balancing framework for mitigating resource contention. TAPP-IO extends our previous work and solves two major limitations: First, it transparently intercepts file creation calls during runtime to balance the workload over all available storage targets. The usage of TAPP-IO requires no application source code modifications and is independent from any I/O middleware. The framework can be applied to almost any HPC platform and is suitable for systems that lack a centralized file system resource manager. Second, the framework proposes a new placement strategy to support not only file-per-process I/O, but also single shared file I/O. This opens the door to a new class of scientific applications that can leverage the placement library for improved performance. We demonstrate the effectiveness of our integration on the Titan system at the Oak Ridge National Laboratory. Our experiments with a synthetic benchmark and real-world HPC workload show that, even in a noisy production environment, TAPP-IO can improve large-scale application performance significantly.

Neuwirth, Sarah↗
DOE OSTI2015

Correction of steel casing effect for density log using numerical and experimental methods in the slim borehole

Density log is widely applied for a variety of fields such as the petroleum exploration, mineral exploration, and geotechnical survey. The logging condition of density log is normally open holes but there are frequently cased boreholes. The primary calibration curve by slim hole logging manufacturer is normally the calibration curves for the variation of borehole diameter. In this study, we have performed the correction of steel casing effects using numerical and experimental methods. We have performed numerical modeling using the Monte Carlo N-Particle (MCNP) code based on Monte Carlo method, and field experimental method from open and cased hole log. In this study, we used the FDGS (Formation Density Gamma Sonde) for slim borehole with a 100 mCi 137Cs source, three inch borehole and steel casing. The casing effect between numerical and experimental method is well matched.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction

We present pyflosic, an open-source, general-purpose python implementation of the Fermi–Löwdin orbital self-interaction correction (FLO-SIC), which is based on the python simulation of chemistry framework (pyscf) electronic structure and quantum chemistry code. Thanks to pyscf, pyflosic can be used with any kind of Gaussian-type basis set, various kinds of radial and angular quadrature grids, and all exchange-correlation functionals within the local density approximation, generalized-gradient approximation (GGA), and meta-GGA provided in the libxc and xcfun libraries. A central aspect of FLO-SIC is the Fermi-orbital descriptors, which are used to estimate the self-interaction correction. Importantly, they can be initialized automatically within pyflosic; they can also be optimized within pyflosic with an interface to the atomic simulation environment, a python library that provides a variety of powerful gradient-based algorithms for geometry optimization. Although pyflosic has already facilitated applications of FLO-SIC to chemical studies, it offers an excellent starting point for further developments in FLO-SIC approaches, thanks to its use of a high-level programming language and pronounced modularity.

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

Validation of MCNP Critical Benchmarks Models of Highly Enriched Uranium Cylinders

A new centralized repository of high-quality MCNP models of critical benchmark experiments is currently under development at Los Alamos National Laboratory (LANL). The benchmark experiments are described in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook, and the initial set of benchmark models are derived from the Whisper Suite provided with MCNP6.2. This effort is a collaboration among the Nuclear Criticality Safety, Nuclear Data, and Monte Carlo code development/application organization at LANL. The objective is to create a current single LANL benchmark collection that includes the latest ICSBEP revision that has a formal review and revision process, is contained in an open- source repository, and utilizes new Python tools for improved input and output file review.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Sandia National Laboratories Environmental Fluid Dynamics Code: Marine Hydrokinetic Module User’s Manual

This document describes the marine hydrokinetic (MHK) input file and subroutines for the Sandia National Laboratories Environmental Fluid Dynamics Code (SNL-EFDC), which is a combined hydrodynamic, sediment transport, and water quality model based on the Environmental Fluid Dynamics Code (EFDC) developed by John Hamrick, formerly sponsored by the U.S. Environmental Protection Agency, and now maintained by Tetra Tech, Inc. SNL-EFDC has been previously enhanced with the incorporation of the SEDZLJ sediment dynamics model developed by Ziegler, Lick, and Jones. SNL-EFDC has also been upgraded to more accurately simulate algae growth with specific application to optimizing biomass in an open-channel raceway for biofuels production. A detailed description of the input file containing data describing the MHK device/array is provided, along with a description of the MHK FORTRAN routine. Both a theoretical description of the MHK dynamics as incorporated into SNL-EFDC and an explanation of the source code are provided. This user manual is meant to be used in conjunction with the original EFDC and sediment dynamics SNL-EFDC manuals. Through this document, the authors provide information for users who wish to model the effects of an MHK device (or array of devices) on a flow system with EFDC and who also seek a clear understanding of the source code, which is available from staff in the Water Power Technologies Department at Sandia National Laboratories, Albuquerque, New Mexico.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Trident: A Universal Tool for Generating Synthetic Absorption Spectra from Astrophysical Simulations

Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales; however, the utility of these simulations is often limited by our ability to directly compare them with the data sets produced by observers: spectra, photometry, etc. To address this problem, we have created trident, a Python-based open-source tool for post-processing hydrodynamical simulations to produce synthetic absorption spectra and related data. trident can (i) create absorption-line spectra for any trajectory through a simulated data set mimicking both background quasar and down-the-barrel configurations; (ii) reproduce the spectral characteristics of common instruments like the Cosmic Origins Spectrograph; (iii) operate across the ultraviolet, optical, and infrared using customizable absorption-line lists; (iv) trace simulated physical structures directly to spectral features; (v) approximate the presence of ion species absent from the simulation outputs; (vi) generate column density maps for any ion; and (vii) provide support for all major astrophysical hydrodynamical codes. trident was originally developed to aid in the interpretation of observations of the circumgalactic medium and intergalactic medium, but it remains a general tool applicable in other contexts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Deep Learning for Multigroup Cross-Section Representation in Two-Step Core Calculations

Here we investigate using deep learning, a type of machine-learning algorithm employing multiple layers of artificial neurons, for the mathematical representation of multigroup cross sections for use in the Griffin reactor multiphysics code for two-step deterministic neutronics calculations. A three-dimensional fuel element typical of a high-temperature gas reactor as well as a two-dimensional sodium-cooled fast reactor lattice are modeled using the Serpent Monte Carlo code, and multigroup macroscopic cross sections are generated for various state parameters to produce a training data set and a separate validation data set. A fully connected, feedforward neural network is trained using the open-source PyTorch machine-learning framework, and its accuracy is compared against the standard piecewise linear interpolation model. Additionally, we provide in this work a generic technique for propagating the cross-section model errors up to the k eff using sensitivity coefficients with the first-order uncertainty propagation rule. Quantifying the eigenvalue error due to the cross-section regression errors is especially practical for appropriately selecting the mathematical representation of the cross sections. We demonstrate that the artificial neural network model produces lower errors and therefore enables better accuracy relative to the piecewise linear model when the cross sections exhibit nonlinear dependencies; especially when a coarse grid is employed, where the errors can be halved by the artificial neural network. However, for linearly dependent multigroup cross sections as found for the sodium-cooled fast reactor case, a simpler linear regression outperforms deeper networks.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Coupling Subsurface and Above-Surface Models for Optimizing the Design of Borefields and District Heating and Cooling Systems

Accurate dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange for seasonal energy storage. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes without flowing groundwater. While detailed simulation tools for subsurface heat and mass transfer exist, these fall short in simulating above-surface energy systems. To support the design and operation of such systems, the study developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the subsurface. For the first, it uses the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, it uses the TOUGH simulator. The TOUGH family of codes can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. The study validated the coupled modeling approach by comparing the simulation results with one from the g-function based ground response model. It then looked into effects when the water table and the regional groundwater flow are considered in the ground, from the perspective of heat exchange between borehole and ground, and the electrical consumption of the district heating and cooling systems. To access the simulation models, please find the links in the submission: -- For coupled approach validation: see model Buildings.Fluid.Geothermal.Borefields.Examples.BorefieldsWithTough and Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from the "Modelica Building Library" resource, branch issue1495_tough_interface, commit a2667c0. -- For the study of the effect of water table: see model Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO, commit 760de49. -- For the study of the effect of regional groundwater flow: see Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO_3D, commit c2a2d2a. The coupling interface script "GrounResponse.py" can be found from the above links in the folder Buildings/Resources/Python-Sources. Also, the needed files for TOUGH simulation are in the folder Buildings/Resources/Python-Sources/ToughFiles that can be accessed through the above links. A brief description of these files is given below; detailed specifications for the first three files may be found in the TOUGH3 Users Guide (Jung et al., 2018) https://tough.lbl.gov/documentation/tough-manuals/. (1) INCON - initial conditions for each grid block (2) INFILE - main input file with material properties and control parameters (3) MESH - description of the computational grid (4) readsave - Modelica/TOUGH interface program: read the final output of TOUGH simulation after TOUGH time step and prepare for transfer to Modelica for next Modelica time step (5) readsave.inp - input parameters for program readsave (6) writeincon - Modelica/TOUGH interface program: write the output of Modelica after Modelica time step and prepare for transfer to TOUGH as initial conditions for the next TOUGH step (7) writeincon.inp - input parameters for program writeincon

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Tools for Water Ingress Testing

The Safety Storage and Engineering Team, as part of the Production Support Services division (PSS-2), is tasked with ensuring the safety of containers used for handling and storage of nuclear materials. As part of this work, water ingress tests are conducted to evaluate the water-tightness of containers intended for in-glovebox use. In collaboration, the statistics group of the Computer and Computational Sciences Division (CCS-6) provided support in developing a statistically defensible approach for determining appropriate sample sizes for water ingress testing. Water ingress testing involves multiple measurements on multiple containers. Our approach uses a simple random effects model to analyze a pilot data set, implementing prediction limits to evaluate the efficacy of collecting additional data. Although this study capitalizes on available data, our approach can be used with estimates of the ratio of between and within variability and average values, often available from past testing or expert knowledge. An interactive Shiny tool was developed as a final user-friendly product for future testing. The Shiny interface is an open-source package providing a framework for building web applications. Raw data exploration and prediction interval-based sample size assessments can quickly be conducted by the engineering team without needing to interact with the underlying code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

A SQL to C compiler in 500 lines of code

Abstract We present the design and implementation of a SQL query processor that outperforms existing database systems and is written in just about 500 lines of Scala code – a convincing case study that high-level functional programming can handily beat C for systems-level programming where the last drop of performance matters. The key enabler is a shift in perspective toward generative programming. The core of the query engine is an interpreter for relational-algebra operations, written in Scala. Using the open-source lightweight modular staging framework, we turn this interpreter into a query compiler with very low effort. To do so, we capitalize on an old and widely known result from partial evaluation: the first Futamura projection, which states that a process that can specialize an interpreter to any given input program is equivalent to a compiler. In this context, we discuss lightweight modular staging programming patterns such as mixed-stage data structures (e.g., data records with static schema and dynamic field components) and techniques to generate low-level C code, including specialized data structures and data loading primitives.

Computer Science↗