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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Complex software dedicated for design and simulation of LPCE process for heavy water detritiation

The main purpose of this paper is to present a comprehensive software, SICA, designed to be used in water-hydrogen liquid phase catalytic exchange process (LPCE). The software calculates the water-gas catalytic isotopic exchange process, following the transfer of any H, D or T isotope from water to gas and vice versa. This software is useful for both design and laboratory-based research; the type of the catalytic filling (ordered or random) can be defined for any of these 2 cases, the isotopic calculation being specific to the package type. For the laboratory-based research, the performance of a catalytic packing can be determined by knowing the type and by using experimental results. Performance of the mixed catalytic packing is defined by mass transfer constants for each catalytic and hydrophilic package in that specific arrangement, and also for the isotope whose transfer is studied from one phase to another. Also, it has been established a link between these constants and commonly used parameters for the fillings performance defined by HETP (Height Equivalent of Theoretical Plate). To demonstrate the performance of the software, we present a comparative analysis of water-gas catalytic isotopic exchange on a column equipped with 3 types of filling: successive layers, random and structured (ordered package filled with catalyst). The program can be used for the LPCE process calculation, process used at detritiation facilities for CANDU reactors or fusion reactors. (authors)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Development of a CPU/GPU portable software library for Lagrangian–Eulerian simulations of liquid sprays

The Lagrangian–Eulerian method is widely used for simulations of fuel sprays in turbulent combustion because of the advantage of treating the spray droplets as discrete points. One challenge of the Lagrangian–Eulerian method is the intense computational requirement when tracking the large number of Lagrangian particles needed for high fidelity. We have developed a performance-portable library, Grit, to track the Lagrangian particles in parallel on central processing unit (CPU) and graphics processing unit (GPU) accelerated high performance computing (HPC) architectures. Grit is a C++ library which employs Message Passing Interface (MPI) for distributed memory parallelism and Kokkos programming model for on-node shared memory parallelism with performance portability across different architectures of GPUs and multi-core/manycore CPUs. The parallel algorithms, key parallel kernels, and their performances on the pre-exascale supercomputer, Summit, are presented. Grit is coupled with a direct numerical simulation (DNS) solver, S3D, for multiphase simulations. A conservative formulation has been developed and implemented in Grit for phase coupling with thermodynamic consistency. The formulation separates the conservation of mass, momentum and energy from the physical models to prevent accidental violation of conservation laws due to inconsistent models. The formulation also enforces consistent definitions of enthalpies of the fuel for both phases and the latent heat of evaporation. Finally, simulations of turbulent particle-laden flow and the evaporation of dilute turbulent spray jet are performed to verify the software implementation, and to demonstrate the scalability of Grit for large-scale multiphase simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Stabilizer Rank Strong Simulation v.0.1

This software improves upon the Clifford gate+T gate magic state strong simulation algorithm by Brayvi and Gosset. It provides a better stabilizer state decomposition that scales as 2^{0.463t}, an improvement over 2^{0.468t}, for t T gate magic states. This code enables simulations of universal quantum computing with that asymptotic scaling cost. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525 SAND2020-14293 O

SciDAC↗
DOE OSTI2023

PyFLEXTRKR: a flexible feature tracking Python software for convective cloud analysis

Abstract. This paper describes the new open-source framework PyFLEXTRKR (Python FLEXible object TRacKeR), a flexible atmospheric feature tracking software package with specific capabilities to track convective clouds from a variety of observations and model simulations. This software can track any atmospheric 2D objects and handle merging and splitting explicitly. The package has a collection of multi-object identification algorithms, scalable parallelization options, and has been optimized for large datasets including global high-resolution data. We demonstrate applications of PyFLEXTRKR on tracking individual deep convective cells and mesoscale convective systems from observations and model simulations ranging from large-eddy resolving (∼100s m) to mesoscale (∼10s km) resolutions. Visualization, post-processing, and statistical analysis tools are included in the package. New Lagrangian analyses of convective clouds produced by PyFLEXTRKR applicable to a wide range of datasets and scales facilitate advanced model evaluation and development efforts as well as scientific discovery.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Prediction of residual stresses in a multipass pipe weld by a novel 3D finite element approach

Due to enormous computation cost, current residual stress simulation of multipass girth welds are mostly performed using two-dimensional (2D) axisymmetric models. The 2D model can only provide limited estimation on the residual stresses by assuming its axisymmetric distribution. In this study, a highly efficient thermal-mechanical finite element code for three-dimensional (3D) model has been developed based on high performance Graphics Processing Unit (GPU) computers. Our code is further accelerated by considering the unique physics associated with welding processes that are characterized by steep temperature gradient and a moving arc heat source. It is capable of modeling large-scale welding problems that cannot be easily handled by the existing commercial simulation tools. To demonstrate the accuracy and efficiency, our code was compared with a commercial software by simulating a 3D multi-pass girth weld model with over 1 million elements. Our code achieved comparable solution accuracy with respect to the commercial one but with over 100 times saving on computational cost. Moreover, the three-dimensional analysis demonstrated more realistic stress distribution that is not axisymmetric in hoop direction.

Huang, Hui↗
DOE OSTI2014

SU-E-T-47: Application of the Repair-Misrepair-Fixation RBE Model to Describe the Results of High Resolution Proton Irradiation Cell Survival Experiments

Purpose: To develop a system to rapidly and accurately calculate RBE with the repair-misrepair-fixation (RMF) model for proton therapy data sets and to evaluate its effectiveness in modeling RBE for cell survival experiments performed with the H460 cell line for a range of proton LET. Methods: A system for using the Monte Carlo Damage Simulation (MCDS) software with high performance computing was developed. Input for the MCDS software for a range of proton energies in increments of 0.1 MeV was generated and simulated. The output data were then used to determine doseaveraged quantities for the RMF model based on equivalently binned proton energy spectra. The method was applied to calculate RBE at 50% survival for experimental cell survival data. Experimental data were obtained using a system which allowed for the accumulation of cell survival data at known values of dose-averaged proton LETs at a range of doses. RBE was calculated based directly on a Cs-137 reference experiment and, additionally, according to fitted values of the θ and κ terms of the RMF model. Results: Dose-averaged RMF model quantities were calculated using the HPC system. Compared to experimental RBE determined using a Cs-137 irradiation as a reference, the RBE from the model differed by at most 49%. RBE based on the fitted values of θ and κ differed by at most 18% for the highest LET. Conclusion: A system for rapidly generating data necessary to calculate RBE with the RMF model has been developed. For the H460 cell line, the RMF model could not reproduce the experimentally determined RBE based solely on the photon reference data. Fitting of the θ and κ terms of the RMF model indicates that their values increase for proton LET exceeding approximately 10 keV/µm. NIH Program Project Grant P01CA021239.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Guideline 36 Savings Calculator v0.1

This software package contains a simple calculator that can be used to estimate savings from implementing a retrofit of HVAC controls to ASHRAE Guideline 36 in a multi-zone office building. Implemented in Excel, the calculator has a user-interface front-end to configure parameters of the case study, such as location, building size, and existing control strategies, and a back-end containing results from a large number of pre-run annual energy simulations. The software package also contains the simulation models and associated pre- and post-processing scripts to generate these results.

Blum, David↗
DOE OSTI2011

Proposed Methodology for LEED Baseline Refrigeration Modeling (Presentation)

This PowerPoint presentation summarizes a proposed methodology for LEED baseline refrigeration modeling. The presentation discusses why refrigeration modeling is important, the inputs of energy models, resources, reference building model cases, baseline model highlights, example savings calculations and results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials

In this paper, we present CTRAMER (Charge-Transfer RAtes from Molecular dynamics, Electronic structure, and Rate theory)—an opensource software package for calculating interfacial charge-transfer (CT) rate constants in organic photovoltaic (OPV) materials based on ab initio calculations and molecular dynamics simulations. The software is based on identifying representative donor/acceptor geometries within interfacial structures obtained from molecular dynamics simulation of donor/acceptor blends and calculating the corresponding Fermi’s golden rule CT rate constants within the framework of the linearized-semiclassical approximation. While the methods used are well established, the integration of these state-of-the-art tools originating from different disciplines to study photoinduced CT processes with explicit treatment of the environment, in our opinion, makes this package unique and innovative. The software also provides tools for investigating other observables of interest. After outlining the features and implementation details, the usage and performance of the software are demonstrated with results from an example OPV system.

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

Cascade Models in Simulation of Extended Heavy Targets Irradiated by Accelerated Proton and Deuteron Beams

The paper presents a survey of the main numerical models used for simulation of interaction of accelerated particle beams with target nuclei. These models form the core of the software for simulation of various experiments and experimental facilities both for scientific and applied purposes. The beam and target parameters considered in detail in this study (protons and deuterons with energies from 0.66 to 4 AGeV and bulk U targets) cover the range of interest in development of new concepts of nuclear power production aided by accelerated particle beams.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

The Coal-Seq III Consortium. Advancing the Science of CO 2 Sequestration in Coal Seam and Gas Shale Reservoirs

The Coal-Seq consortium is a government-industry collaborative that was initially launched in 2000 as a U.S. Department of Energy sponsored investigation into CO2 sequestration in deep, unmineable coal seams. The consortium’s objective aimed to advancing industry’s understanding of complex coalbed methane and gas shale reservoir behavior in the presence of multi-component gases via laboratory experiments, theoretical model development and field validation studies. Research from this collaborative effort was utilized to produce modules to enhance reservoir simulation and modeling capabilities to assess the technical and economic potential for CO2 storage and enhanced coalbed methane recovery in coal basins. Coal-Seq Phase 3 expands upon the learnings garnered from Phase 1 & 2, which has led to further investigation into refined model development related to multicomponent equations-of-state, sorption and diffusion behavior, geomechanical and permeability studies, technical and economic feasibility studies for major international coal basins the extension of the work to gas shale reservoirs, and continued global technology exchange. The first research objective assesses changes in coal and shale properties with exposure to CO2 under field replicated conditions. Results indicate that no significant weakening occurs when coal and shale were exposed to CO2, therefore, there was no need to account for mechanical weakening of coal due to the injection of CO2 for modeling. The second major research objective evaluates cleat, Cp, and matrix, Cm, swelling/shrinkage compressibility under field replicated conditions. The experimental studies found that both Cp and Cm vary due to changes in reservoir pressure during injection and depletion under field replicated conditions. Using laboratory data from this study, a compressibility model was developed to predict the pore-volume compressibility, Cp, and the matrix compressibility, Cm, of coal and shale, which was applied to modeling software to enhance model robustness. Research was also conducted to improve algorithms and generalized adsorption models to facilitate realistic simulation of CO2 sequestration in coal seams and shale gas reservoirs. The interaction among water and the adsorbed gases, carbon dioxide (CO2), methane (CH4), and nitrogen (N2) in coalbeds is examined using experimental in situ laboratory techniques to comprehensively model CBM production and CO2 sequestration in coals. An equation of state (EOS) module was developed which is capable of predicting the density of pure components and mixtures involving the wet CBM gases CH4, CO2, and N2 at typical reservoir condition, and is used to inform CO2 injection models. The final research objective examined the effects adsorbed CO2 has on coal strength and permeability. This research studied the weakening or failure of coal by the adsorption of CO2 from empirically derived gas production data to develop models for advanced modeling of permeability changes during CO2 sequestration. The results of this research effort have been used to construct a new and improved model for assessing changes in permeability of coal reservoirs due CO2 injection. The modules developed from these studies and knowledge learned are applied to field validation and basin assessment studies. These data were used to assess the flow and storage of CO2 in a shale reservoir, test newly developed code against large-scale projects, and conduct a basin-oriented review of coal storage potential in the San Juan Basin. The storage potential and flow of CO2 was modeled for shale sequestration of a proprietary Marcellus Shale horizontal gas production well using COMET3 simulation software. Simulation results from five model runs indicate that stored CO2 quantities are linked to the duration of primary production preceding injection. Matrix CO2 saturation is observed to increase in each shale zone after injection with an increase in primary production, and the size of the CO2 plume is also observed to increase in size the longer initial production is sustained. The simulation modules developed around the Coal-Seq experimental work are also incorporated into a pre-existing large-scale numerical simulation model of the Pump Canyon CO2-ECBM pilot in the San Juan Basin. The new model was applied to re-history match the data set to explore the improvements made in permeability prediction against previously published data sets and to validate this module. The assessment of the new data, however, indicates that the impact of the variable Cp is negligible on the overall behavior of the coal for CO2 storage purposes. Applying these new modules, the San Juan Basin and the Marcellus Shale are assessed for their technical ECBM/AGR and CO2 storage potential and the economic potential of these operations. The San Juan Basin was divided into 4 unique geographic zones based on production history, and the Marcellus was divided into nine. Each was assessed based upon each zone’s properties, and simulations were run to assess the potential of full Basin development. Models of a fully developed San Juan Basin suggest the potential for up to 104 Tcf of CO2 storage, and 12.3 Tcf of methane recovery. The Marcellus models suggest 1,248 Tcf of CO2 storage and 924 Tcf of AGR. The economics are deemed favorable where credits cover the cost of CO2 in the San Juan Basin, and in many cases in the Marcellus, but to maximize storage potential, credits need to extend to pay the operator to store CO2.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2019

Prediction of good glass forming ability in amorphous soft magnetic alloys by thermocalc simulation with experimental validation

Alloys in a (Fe 70 Ni 30 ) 80 (BeSieNb) 20 system, with good glass forming ability (GFA), were identified using Thermocalc software to simulate liquidus temperatures (T's) and solidification ranges (areas between the liquidus and solidus in a binary phase diagram,a line at fixed T). Here, a region with excellent GFA was identified at 14-18% B and 0-7% Si with the balance Nb, showing minima in liquidus and solidification range. A region with a solidification range minimum, but no corresponding liquidus minimum was identified at 3-8% B and 5-10% Si but had lower GFA. A shallow liquidus minimum, with no minimum in solidification range, at 3-5% B and 1-3% Si had the lowest GFA and did not produce amorphous material. Measured GFA was ranked using parameters T rg , DT xg , and γ m , defined herein. Only the reduced glass transition temperature, T rg , was predictive for the alloys. Differential Scanning Calorimetry (DSC) data showed liquidus T's to agree. Curie temperatures, T c 's were observed to increase with B/Nb ratio. Simulations of liquidus and solidification range for alloys with 18 and 15% glass formers do not show regions with minima in both, indicating good GFA is not expected.

36 MATERIALS SCIENCE↗
DOE OSTI2020

H2Fills™ [SWR-19-67]

H2FillS: Hydrogen Filling Simulation The Hydrogen Filling Simulation (H2FillS) software is a thermodynamic model designed to track and report on the transient change in hydrogen temperature, pressure, and mass flow when filling a fuel cell electric vehicle (FCEV). H2FillS simulates gas flow from the hydrogen station to the FCEV storage system. Using empirical fueling data sets, the model has been validated over a range of fueling conditions to match common light-duty FCEV fill profiles. Overall, it provides significant benefits to the light-duty fueling market and fill knowledge gaps of the interaction between a hydrogen station and an FCEV. Capabilities Use the comprehensive H2FillS model to: Safely design and operate a hydrogen fueling station Support code refinement with readily available data Develop system and operational improvements to reduce capital or operating costs at hydrogen stations or on-board FCEVs. How It Works H2FillS uses a "drag-and-drop" graphical user interface to simulate station and vehicle systems with preset parameters for common hydrogen station components as default values. When needed, users can define their own parameters to create their own station or vehicle components. Download H2FillS in Two Steps Read the terms of the end user software license agreement. Register to download the software. There are two versions of the model: A full-station model starts the simulation at high-pressure ground storage, runs through a dispenser, and ends at a vehicle storage system. A partial-station model starts at the dispenser breakaway and consists solely of the dispenser components and the vehicle storage system. H2FillS will automatically output fill performance data from the vehicle by tracking pressure and temperature throughout the fill. Users can input their own fill profiles into the model to run a variety of simulations.

Peters, Michael↗
DOE OSTI2025

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.

36 MATERIALS SCIENCE↗
DOE OSTI2018

An agent-based hardware-in-the-loop simulation framework for building controls

In general, a hardware-in-the-loop (HIL) building simulation has lower cost and fewer practical limitations (e.g., scheduling issues) than field tests in occupied buildings, while also overcoming limitations of simulations alone by capturing the full behavior of some physical systems, equipment, and components. However, the implementation of an HIL can be difficult due to the scarcity of appropriate tools. Here, this paper presents an agent-based framework for HIL simulation. It can be used for investigation of controller performance via controller-in-the-loop simulations and also HIL for system synthesis. In the latter case, both controllers and major equipment participate in tests to ensure that dynamics of equipment operation are correctly captured in addition to controller performance. The HIL simulation framework presented allows such actual physical parts to be included in the framework while representing others for which behaviors are better known and modeled in simulation models. The mechanism implemented in the framework to synchronize simulations in software with real-time operation of physical equipment is described. Lastly, as an example, use of the HIL simulation framework is illustrated through a brief study of speed control of the supply fan in the air handling unit of a variable-air-volume building heating, ventilating and air-conditioning system.

42 ENGINEERING↗
DOE OSTI2022

Experimental Setup for Grid Control Device Software Updates in Supply Chain Cyber-Security

Supply chain cyberattacks that exploit insecure third-party software are a growing concern for the security of the electric power grid. These attacks seek to deploy malicious software in grid control devices during the fabrication, shipment, installation, and maintenance stages, or as part of routine software updates. Malicious software on grid control devices may inject bad data or execute bad commands, which can cause blackouts and damage power equipment. This paper describes an experimental setup to simulate the software update process of a commercial power relay as part of a hardware-in-the-loop simulation for grid supply chain cyber-security assessment. The laboratory setup was successfully utilized to study three supply chain cyber-security use cases.

Keller, Joseph↗
DOE OSTI2024

Evaluating Cryo–TEM Reconstruction Accuracy of Self–Assembled Polymer Nanostructures

Cryogenic transmission electron microscopy (cryo–TEM) combined with single particle analysis (SPA) is an emerging imaging approach for soft materials. However, the accuracy of SPA–reconstructed nanostructures, particularly those formed by synthetic polymers, remains uncertain due to potential packing heterogeneity of the nanostructures. In this study, the combination of molecular dynamics (MD) simulations and image simulations is utilized to validate the accuracy of cryo–TEM 3D reconstructions of self–assembled polypeptoid fibril nanostructures. Using CryoSPARC software, image simulations, 2D classifications, ab initio reconstructions, and homogenous refinements are performed. By comparing the results with atomic models, the recovery of molecular details is assessed, heterogeneous structures are identified, and the influence of extraction location on the reconstructions is evaluated. In conclusion, these findings confirm the fidelity of single particle analysis in accurately resolving complex structural characteristics and heterogeneous structures, exhibiting its potential as a valuable tool for detailed structural analysis of synthetic polymers and soft materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Simulating, visualizing, and searching traffic in a software defined network

The present disclosure pertains to systems and methods for simulating data packet routing within a software defined network (“SDN”), visualizing the results of the simulation, and permitting a user to search the resulting simulation. In one specified embodiment, a system may receive from a user a simulation parameter associated with a packet to be simulated in the SDN. A packet based on the at least one simulation parameter may be generated. A response of the SDN to the packet may be simulated by identifying applicable traffic routing rules and identifying a subsequent destination based on the applicable traffic routing rules. A record of the subsequent destination may be added to the simulation result, and the process may continue until a terminating condition is satisfied.

42 ENGINEERING↗