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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 451 records · Page 25

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

The implementation of the GPU support in DFTB+, as described in Sec. III C of the original publication,1 was developed based on a previous unpublished implementation by Jacek Jakowski. In order to acknowledge his work on this first implementation, the authors of the original publication wish to include J. Jakowski as co-author. The scientific content of the original publication is not affected.

42 ENGINEERING↗

Monte Carlo simulations of neutrino and charged lepton propagation in the Earth with nuPyProp

An accurate modeling of neutrino flux attenuation and the distribution of leptons they produce in transit through the Earth is an essential component to determine neutrino flux sensitivities of underground, sub-orbital and space-based detectors. Through neutrino oscillations over cosmic distances, astrophysical neutrino sources are expected to produce nearly equal fluxes of electron, muon and tau neutrinos. Of particular interest are tau neutrinos that interact in the Earth at modest slant depths to produce leptons. Some leptons emerge from the Earth and decay in the atmosphere to produce extensive air showers. Future balloon-borne and satellite-based opticalCherenkov neutrino telescopes will be sensitive to upward air showers from tau neutrino induced lepton decays. We present nuPyProp, a python code that is part of the nuSpaceSim package. nuPyProp generates look-up tables for exit probabilities and energy distributions for (see paper for proper equation) propagation in the Earth. This flexible code runs with either stochastic or continuous electromagnetic energy losses for the lepton transit through the Earth. Current neutrino cross section models and energy loss models are included along with templates for user input of other models. Results from nuPyProp are compared with other recent simulation packages for neutrino and charged lepton propagation. Sources of modeling uncertainties are described and quantified.

Yosui Akaike↗

NY TBO Research: Integrated Demand Management (IDM): IDM Concept, Tools, and Training Package

A series of human-in-the-loop simulation sessions were conducted in the Airspace Operations Laboratory (AOL) to evaluate a new traffic management concept called Integrated Demand Management (IDM). The simulation explored how to address chronic equity, throughput and delay issues associated with New Yorks high-volume airports by operationally integrating three current and NextGen capabilities the Collaborative Trajectory Options Program (CTOP), Time-Based Flow Management (TBFM) and Required Time of Arrival (RTA) in order to better manage traffic demand within the National Air Traffic System. A package of presentation slides was developed to describe the concept, tools, and training materials used in the simulation sessions. The package will be used to outbrief our stakeholders by both presenting orally and disseminating of the materials via email.

trajectory-based operations↗

Data for NB6 HBRR Science Design ORNL/TM-2025/3807

Data for the report (ORNL/TM-2025/3807) that describes the calculations and the Monte Carlo Ray Tracing simulations performed using the McStas package to determine the coatings and geometry for the NB-6 guide. It provides the information to inform the mechanical design, validation tests and verification that it meets the science requirements.

47 OTHER INSTRUMENTATION↗

Vortex-Blob Simulation Of Two-Dimensional Flows

Software package includes two programs: KPD12 and KPD12P. Both programs use vortex-blob method to simulate flow around solid bodies. KPD12 treats unbounded domain, while KPD12P treats domain having periodicity in one direction. Main advantage, ability to handle situations involving arbitrary shapes, including multiple bodies. User supplies only points on solid boundaries; no grid. Source code in Cray FORTRAN.

Spalart, Philippe↗

Data and scripts associated with the manuscript "A Hydrogeophysical Framework to Assess Infiltration During a Simulated Ecosystem-Scale Flooding Experiment”

This package contains the data and scripts used in "A hydrogeophysical framework to assess infiltration during a simulated ecosystem-scale flooding experiment" (Adebayo et al., 2023). The Geophysics folder contains two subfolders containing Ground Penetrating Radar (GPR) and Electrical Resistivity Imaging (ERI) datasets acquired between August 23 and August 26, 2021. The GPR subfolder contains raw data (Tempest_Project.GPZ) and processed results using the Sensors and Software EKKO Project software. The ERI subfolder contains two additional subfolders named Static and Timelapse. The Static subfolder contains background resistivity datasets acquired before infiltration, both raw and inverted results using the ResIpy code. The Timelapse subfolder contains repeated resistivity datasets acquired during infiltration on two profiles, along with raw and inverted results using the ResIpy code. The Flow model folder contains ATS model simulation files. The Geophysics-informed subfolder contains simulation datasets for two profiles generated using information from the geophysics data. The National_database-informed subfolder contains simulation datasets for two profiles generated using information from a national soil database. Each subfolder contains initial simulation results, multiple ensembles, and final simulation files. The Sensitivity_analysis folder contains the observation files exported from the flow model, notebooks used in running the code, and sensitivity analysis results showing the sensitivity of different parameters over a 48-hour period. We used mutual information-based global sensitivity analysis for the sensitivity analysis, following Jiang et al., 2022. This study shows a novel approach that integrates geophysical data with hydrological modeling to understand subsurface flow during coastal flooding.

54 ENVIRONMENTAL SCIENCES↗

Hydrologic Model Data for the East Fork Poplar Creek Watershed Simulated with the Advanced Terrestrial Simulator (ATS): Streamflow and Network Expansion–Contraction Dynamics

This dataset supports hydrologic modeling and stream network expansion–contraction analysis for the East Fork Poplar Creek (EFPC) Watershed in Tennessee. It includes a Jupyter notebook for model setup, model configuration files, simulation outputs, and derived products used to evaluate model performance and investigate stream dynamics under varying hydrologic conditions. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations using a stream-aligned mesh. Outputs include high-resolution time series of streamflow, active network length, water table depth, and related hydrologic variables. Also included are spatially explicit stream persistency indices and classifications of reaches as perennial or non-perennial. These data facilitate reproducibility and support further research on stream intermittency and variability in network extent.The model data archive is organized in following directories:1) model_setup_inputsContains the Watershed Workflow Jupyter notebooks (accessed through any open source code editor), selected input datasets, and resulting ATS input files, including XML files (access through any open source code editor), computational mesh (.exo files can be viewed using Paraview), and meteorological forcing files (.h5 files can be accessed through h5py python package and HDFView open source software). 2) model_outputsIncludes ATS simulation outputs relevant to this study. Time series of spatially integrated or averaged variables (e.g., streamflow, water table depth) are provided as CSV files. Select spatial fields (e.g., ponded depth and water table depth) are saved as pickled Python objects to reduce file size, and can be accessed through pickle package in Python. Key geometry objects from Watershed Workflow—such as the surface mesh and river tree—are also included to support analysis of streamflow persistency and expansion–contraction dynamics. These files can also be accessed through Watershed Workflow Python package.3) model_evaluationProvides observed streamflow time series and field survey-based flow regime classifications used to evaluate model performance. Jupyter notebooks for processing ATS outputs and comparing model predictions with observations to build confidence in the model prior to scientific analysis are also included.4) Q_L_relationshipsContains workflows for generating time series of discharge, active network length, and related hydrologic variables used in the stream network expansion–contraction analysis. Includes routines for delineating baseflow-dominated periods. For each catchment, notebooks and processed data (as pickled DataFrames accessed through Pandas Python package) are provided. 5) figure_scriptsProvides the Jupyter notebooks used to generate the figures presented in the paper.

54 ENVIRONMENTAL SCIENCES↗

Overview of Transonic to Hypersonic Stage Separation Tool Development for Multi-Stage-to-Orbit Concepts

An overview of research efforts at NASA in support of the stage separation and ascent aerothermodynamics research program is presented. The objective of this work is to develop a synergistic suite of experimental, computational, and engineering tools and methods to apply to vehicle separation across the transonic to hypersonic speed regimes. Proximity testing of a generic bimese wing-body configuration is on-going in the transonic (Mach numbers 0.6, 1.05, and 1.1), supersonic (Mach numbers 2.3, 3.0, and 4.5) and hypersonic (Mach numbers 6 and 10) speed regimes in four wind tunnel facilities at the NASA Langley Research Center. An overset grid, Navier-Stokes flow solver has been enhanced and demonstrated on a matrix of proximity cases and on a dynamic separation simulation of the bimese configuration. Steady-state predictions with this solver were in excellent agreement with wind tunnel data at Mach 3 as were predictions via a Cartesian-grid Euler solver. Experimental and computational data have been used to evaluate multi-body enhancements to the widely-used Aerodynamic Preliminary Analysis System, an engineering methodology, and to develop a new software package, SepSim, for the simulation and visualization of vehicle motions in a stage separation scenario. Web-based software will be used for archiving information generated from this research program into a database accessible to the user community. Thus, a framework has been established to study stage separation problems using coordinated experimental, computational, and engineering tools.

Murphy, Kelly J.↗

An Inviscid Computational Study of an X-33 Configuration at Hypersonic Speeds

This report documents the results of a study conducted to compute the inviscid longitudinal aerodynamic characteristics of a simplified X-33 configuration. The major components of the X-33 vehicle, namely the body, the canted fin, the vertical fin, and the body-flap, were simulated in the CFD (Computational Fluid Dynamic) model. The rear-ward facing surfaces at the base including the aerospike engine surfaces were not simulated. The FELISA software package consisting of an unstructured surface and volume grid generator and two inviscid flow solvers was used for this study. Computations were made for Mach 4.96, 6.0, and 10.0 with perfect gas air option, and for Mach 10 with equilibrium air option with flow condition of a typical point on the X-33 flight trajectory. Computations were also made with CF4 gas option at Mach 6.0 to simulate the CF4 tunnel flow condition. An angle of attack range of 12 to 48 deg was covered. The CFD results were compared with available wind tunnel data. Comparison was good at low angles of attack; at higher angles of attack (beyond 25 deg) some differences were found in the pitching moment. These differences progressively increased with increase in angle of attack, and are attributed to the viscous effects. However, the computed results showed the trends exhibited by the wind tunnel data.

Prabhu, Ramadas K.↗

Hydrogen Transport in a Model 9979 Shipping Package with Inner Convenience Cans

Radiolytic hydrogen production and accumulation inside containment packages is a concern at any facility responsible for their packaging, storage, transportation, and/or disposal. When hydrogen gas accumulates to concentrations above the Lower Flammability Limit (LFL) which is 4% or 40,000 ppm in air, the possibility of a deflagration or explosion increases. This concern persists over the course of the package lifetime which is unlimited when disposed of by burial or in permanent repositories. Here, we report on a numerical model used to predict the concentration of hydrogen within each layer of a Model 9979 package containing a convenience can assembly. Simulations show the hydrogen concentration to always be highest in the inner convenience can containing the radioactive source. When the radioactive source is within the Los Alamos National Laboratory (LANL) Packaging Limits, the hydrogen concentration is shown to remain well below the LFL at all times including packaging, storage, transportation, and disposal. A hydrogen transport model is presented for a Model 9979 package system containing a nested arrangement of convenience cans, which are tin oxide coated steel cans of various sizes with a slip-lid assembly. The inner convenience can contains the radioactive source material along with an unknown quantity of incidental water acquired from humid air or processing. While visible organic materials such as paper and plastics were purposely excluded from the inner can, it is not possible to claim the wastes are entirely organic free. The inner convenience can is tape sealed and placed into a plastic bag which is horsetail closed (i.e., twisted and taped). The bagged can is placed into an outer convenience can that is also tape sealed. The can assembly is then placed into the 30 gallon drum and subsequently placed inside the 55 gallon drum in the 9979 package. Here we assume hydrogen gas is produced in the inner convenience can from alpha radiolysis of water at a rate dependent on the quantity of uranium isotopes and water present. The hydrogen transport model was used to calculate hydrogen accumulations within the package’s five layers at different times and conditions. These simulations serve two purposes; (i) to build confidence in the model by comparing predicted values to measured values, and (ii) to check the steady state hydrogen concentrations that are approached at long times in the package’s lifetime. Model simulations were compared to gas samples taken from the 30 gallon drum after storage at LANL’s Chemistry and Metallurgy Research (CMR) building for around 500 days. Hydrogen concentration calculations over much longer periods (i.e., more than 270 years) included extreme storage durations, transportation at extreme cold temperatures, and disposal of packages assuming different average temperatures.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Results of intravehicular manned cargo-transfer studies in simulated weightlessness

A parametric investigation was conducted in a water immersion simulator to determine the effect of package mass, moment of inertia, and size on the ability of man to transfer cargo in simulated weightlessness. Results from this study indicate that packages with masses of at least 744 kg and moments of inertia of at least 386 kg-m2 can be manually handled and transferred satisfactorily under intravehicular conditions using either one- or two-rail motion aids. Data leading to the conclusions and discussions of test procedures and equipment are presented.

Spady, A. A., Jr.↗

BioSTEAMDevelopmentGroup/biosteam

BioSTEAM is a fast and flexible package for the design, simulation, and techno-economic analysis of biorefineries under uncertainty. BioSTEAM’s framework is built to streamline and automate early-stage technology evaluations and to enable rigorous sensitivity and uncertainty analyses. Complete biorefinery configurations are available at the Bioindustrial-Park GitHub repository, BioSTEAM’s premier repository for biorefinery models and results. The long-term growth and maintenance of BioSTEAM is supported through both community-led development and the research institutions invested in BioSTEAM. Through the open-source and community-lead platform, BioSTEAM aims to foster communication and transparency within the biorefinery research community for an integrated effort to expedite the evaluation of candidate biofuels and bioproducts. Additionally, an agile life cycle assessment (LCA) platform has been designed to interface with BioSTEAM, BioSTEAM-LCA. This open-source, installable package allows users to perform streamlined LCAs of biorefineries. The focus of BioSTEAM-LCA is to streamline and automate early-stage environmental impact analyses of processes and technologies, and to enable rigorous sensitivity and uncertainty analyses linking process design, performance, economics, and environmental impacts.

Cortes-Peña, Yoel↗

Progress on TRANSCEND Theme 1: Integrated Waste Management - 20194

The management of radioactive waste includes mobilisation, processing, packaging, storage, transport and final disposal. Research in the Integrated Waste Management theme of TRANSCEND focuses on underpinning science and engineering in areas of relevance to hazard reduction and decommissioning and the objectives are to: (1) develop new materials for effluent decontamination; (2) demonstrate predictive modelling of sludge/slurry removal, underpinned by experimental data; (3) transform understanding of radiation-driven processes in nuclear waste sludges; and (4) provide underpinning studies to develop innovative processes and wasteform materials. This paper gives overviews of the 16 research projects that will be done over the next 3 years in this theme. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Data and scripts associated with the manuscript "Estimating soil moisture and salinity response to simulated coastal flooding using time-lapse electrical resistivity and induced polarization monitoring”

This package contains geophysics datasets generated during the simulated ecosystem-flooding experiment – TEMPEST (Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatment). These geophysics data consist of Electrical Resistivity Imaging (ERI) and Induced Polarization (IP) datasets collected to estimate the soil moisture and salinity response to the simulated coastal flooding experiment. In addition to using geophysics datasets to estimate soil moisture and salinity response, petrophysical relationship between the measured resistivity and moisture content and salinity using the multisalinity. This package consists of two folders: “MultiSalinity Experiment” folder and “TEMPEST Experiment and petrophysical conversion” folders. The “MultiSalinity Experiment” folder contains the datasets generated from the multisalinity experiment used to develop the petrophysical reslationship. The “TEMPEST Experiment and petrophysical conversion” folder contains ERI, IP, Ground Penetrating Radar (GPR) and Electromagnetic Induction (EMI) datasets collected during the TEMPEST experiment. This study shows the ability to used geophysical datasets in estimating moisture content and salinity at scale will be useful in calibrating Earth System Models.

54 ENVIRONMENTAL SCIENCES↗

PandExo: A Community Tool for Transiting Exoplanet Science with JWST and HST

As we approach the James Webb Space Telescope (JWST) era, several studies have emerged that aim to (1) characterize how the instruments will perform and (2) determine what atmospheric spectral features could theoretically be detected using transmission and emission spectroscopy. To some degree, all these studies have relied on modeling of JWST's theoretical instrument noise. With under two years left until launch, it is imperative that the exoplanet community begins to digest and integrate these studies into their observing plans, as well as think about how to leverage the Hubble Space Telescope (HST) to optimize JWST observations. To encourage this and to allow all members of the community access to JWST & HST noise simulations, we present here an open-source Python package and online interface for creating observation simulations of all observatory-supported timeseries spectroscopy modes. This noise simulator, called PandExo, relies on some aspects of Space Telescope Science Institute's Exposure Time Calculator, Pandeia. We describe PandExo and the formalism for computing noise sources for JWST. Then we benchmark PandExoʼs performance against each instrument team's independently written noise simulator for JWST, and previous observations for HST. We find that PandExo is within 10% agreement for HST/WFC3 and for all JWST instruments.

Batalha, Natasha E.↗

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The fastVFP code for solution of the Vlasov–Fokker–Planck equation

Abstract We describe the fast VFP code for solution of the Vlasov–Fokker–Planck equation for non-local electron transport and the generation of magnetic field, especially for application to laser-produced plasmas. We describe the essential features of the code that make it fast and robust and suitable for inclusion as a transport package in a fluid simulation. We present a few sample results that demonstrate the abilities of the code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

pnnl/capratTX

Thermoelectric Capacity at Risk Analysis Tool for ERCOT. capratTX is a unique R package, featuring algorithms for simulating water storages that provide cooling water for thermoelectric power plants. The tool may be used to compute long-term "capacity at risk" under a range of future climate projections.

Turner, Sean W D↗