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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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DOE OSTI2021

Desert Peak Geodatabase for Geothermal Exploration Artificial Intelligence

These files contain the geodatabases related to the Desert Peak Geothermal Field. It includes all input and output files used in the project. The files include data categories of raw data, pre-processed data, and analysis (post-processed data). In each of these categories there are six additional types of raster catalogs including Radar, SWIR, Thermal, Geophysics, Geology, and Wells. The files for the Desert Peak Geothermal Site are used with the Geothermal Exploration Artificial Intelligence to identify indicators of blind geothermal systems. The included zip file is a geodatabase to be used with ArcGIS and the tar file is an inclusive database that encompasses the inputs and outputs for the Desert Peak Geothermal Field.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Salton Sea Geodatabase for Geothermal Exploration Artificial Intelligence

These files contain the geodatabases related to Salton Sea Geothermal Field. It includes all input and output files used with the Geothermal Exploration Artificial Intelligence. Input and output files are sorted into three categories: raw data, pre-processed data, and analysis (post-processed data). In each of these categories there are six additional types of raster catalogs which are titled Radar, SWIR, Thermal, Geophysics, Geology, and Wells. The files are used with the Geothermal Exploration Artificial Intelligence for the Salton Sea Geothermal Site to identify indicators of blind geothermal systems. The included zip file is a geodatabase to be used with ArcGIS and the tar file is an inclusive database that encompasses the inputs and outputs for the Salton Sea Geothermal Site.

15 GEOTHERMAL ENERGY↗

DOE OSTI2017

Stochastic modeling of catalytic processes in nanoporous materials: Beyond mean-field approach

Transport and reaction in zeolites and other porous materials, such as mesoporous silica particles, has been a focus of interest in recent years. This is in part due to the possibility of anomalous transport effects (e.g. single-file diffusion) and its impact in the reaction yield in catalytic processes. Computational simulations are often used to study these complex nonequilibrium systems. Computer simulations using Molecular Dynamics (MD) techniques are prohibitive, so instead coarse grained one-dimensional models with the aid of Kinetic Monte Carlo (KMC) simulations are used. Both techniques can be computationally expensive, both time and resource wise. These coarse-grained systems can be exactly described by a set of coupled stochastic master equations, that describe the reaction-diffusion kinetics of the system. The equations can be written exactly, however, coupling between the equations and terms within the equations make it impossible to solve them exactly; approximations must be made. One of the most common methods to obtain approximate solutions is to use Mean Field (MF) theory. MF treatments yield reasonable results at high ratios of reaction rate k to hop rate h of the particles, but fail completely at low k=h due to the over-estimation of fluxes of particles within the pore. We develop a method to estimate fluxes and intrapore diffusivity in simple one- dimensional reaction-diffusion models at high and low k=h, where the pores are coupled to an equilibrated three-dimensional fluid. We thus successfully describe analytically these simple reaction-diffusion one-dimensional systems. Extensions to models considering behavior with long range steric interactions and wider pores require determination of multiple boundary conditions. We give a prescription to estimate the required parameters for these simulations. For one dimensional systems, if single-file diffusion is relaxed, additional parameters to describe particle exchange have to be introduced. We use Langevin Molecular Dynamics (MD) simulations to assess these parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Electric Grid Simulator For Human Factor Research

The developed code simulates real-time monitor and control for west area of IEEE 118-bus system. The 24-hour load profile for each bus is derived by scaling the system’s rated load in the PSSE sav file according to the California Independent System Operator’s Day-ahead load forecast for May 1, 2024. This simulator performs several critical functions: (1) Calculating time-series power flow every 4 seconds; (2) Updating and dispatching AGC signals every minute; (3) Conducting N-1 contingency analysis every 5 minutes. Additionally, the simulator can trip lines and subsequently update and dispatch AGC signals, running power flow analysis after each tripping event.

Huang, Jianqiao [Idaho National Laboratory (INL), ↗

DOE OSTI2026

Model Data Archive Associated with Manuscript "Fire-altered Carbon Pools Create Disturbance Memory in Stream Dissolved Organic Carbon"

This data package supports the publication “Fire-altered Carbon Pools Create Disturbance Memory in Stream Dissolved Organic Carbon” by Li et al. (2026). The package contains processed model inputs, configuration files, restart files, simulation outputs, scripts, and visualization products used to evaluate post-fire dissolved organic carbon (DOC) dynamics in the Naches River Watershed, Washington, USA, following the 2021 Schneider Springs Fire. The modeling workflow couples ELM-BGC, the biogeochemistry-enabled Energy Exascale Earth System Model Land Model; ATS, the Advanced Terrestrial Simulator for integrated surface-subsurface hydrology; and PFLOTRAN, a reactive transport model for multicomponent aqueous geochemistry. Together, these models simulate how wildfire-induced changes in vegetation, litter, coarse woody debris, and soil organic matter influence DOC production, transport, and reaction from burned hillslopes to stream networks. The archive includes preprocessed meteorological, geospatial, hydrologic, and biogeochemical forcing data; ELM-BGC-derived DOC source terms; ATS mesh files; PFLOTRAN reactive-transport inputs; model configuration files; spin-up and transient restart files; watershed-scale diagnostic outputs; stream concentration time series; and figures or visualization files used to inspect and reproduce key results. File types include Hierarchical Data Format 5 (HDF5) files for gridded forcing and model-coupling data, model input and configuration files for ELM-BGC, ATS, and PFLOTRAN, restart and simulation-output files generated by the modeling workflow, tabular or time-series diagnostic outputs, scripts for post-processing and figure generation, and image or visualization products associated with the manuscript. Use of the package depends on the intended task. Re-running the simulations requires the relevant modeling software, including ELM-BGC, ATS, and PFLOTRAN as ATS's geochemical engine. Inspecting outputs and reproducing figures requires Python with scientific plotting libraries such as Matplotlib, and three-dimensional model outputs may be viewed with ParaView. Geographic information system files or maps may be inspected with ArcGIS Pro or comparable GIS software. The data package is intended to enable traceability, reuse, and partial reproduction of the coupled land-to-watershed hydro-biogeochemical modeling workflow used to test how wildfire disturbance affects terrestrial carbon pools and downstream DOC dynamics.

ATS↗

DOE OSTI2023

The use of price-based demand response as a resource in electricity system planning

Utilities have conducted IRP for decades to consider both supply- and demand-side resources to meet bulk power system needs. More recently, an increasing number of states are requiring regulated utilities to file plans that identify distribution system needs, including DERs that can avoid or defer certain types of traditional utility investments cost-effectively. Price-based demand response (DR) is an underutilized resource that could substantially contribute to load flexibility. We find that evaluation of price-based DR as a solution to meet identified electricity system needs is uncommon at both planning processes. Where price-based DR is considered as a solution, methodologies are often deficient in the characterization and treatment of this resource. Based on our analysis of utility filings and state requirements, this brief provides recommendations for improving consideration of price-based DR in the context of long-term planning for bulk power and distribution systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2018

Register files for I/O packet compression

Systems, apparatuses, and methods for reducing inter-node bandwidth are contemplated. A computer system includes requesting nodes sending transactions to target nodes. A requesting node sends a packet that includes a register identifier (ID) in place of a data value in the packet. The register ID indicates a register in the target node storing the data value. The register ID uses fewer bits in the packet than the data value. The data value may be a memory address referencing a memory location in the target node. The received packet may also include an opcode indicating an operation to perform on the targeted data value.

Roberts, David A.↗

DOE OSTI2024

THM: the MOOSE thermal hydraulics module

The MOOSE Thermal Hydraulics Module (THM) is designed to facilitate the development of thermal hydraulic system models. It provides the capability to assemble networks of coupled components such as pipes, junctions, valves, turbomachinery, and heat exchangers. Its library of components supports a single-phase, compressible flow model based on a variable-area formulation of the Euler equations of gas dynamics and discretized using a finite volume scheme. THM offers a flexible system for specifying closures such as friction factors or heat transfer coefficients, allowing the user to choose from built-in correlations or define their own in the input file. A control logic system can be used to control input parameters, necessary for implementing transient scenarios and mirroring real control systems in thermal hydraulic systems. THM can be coupled with other MOOSE-based applications for multiphysics calculations. This talk will give an introduction to the capabilities of THM and provide some examples of its usage and validation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

MOOSE Thermal-Hydraulics Module - MOOSE workshop

The MOOSE Thermal Hydraulics Module (THM) is designed to facilitate the development of thermal hydraulic system models. It provides the capability to assemble networks of coupled components such as pipes, junctions, valves, turbomachinery, and heat exchangers. Its library of components supports a single-phase, compressible flow model based on a variable-area formulation of the Euler equations of gas dynamics and discretized using a finite volume scheme. THM offers a flexible system for specifying closures such as friction factors or heat transfer coefficients, allowing the user to choose from built-in correlations or define their own in the input file. A control logic system can be used to control input parameters, necessary for implementing transient scenarios and mirroring real control systems in thermal hydraulic systems. THM can be coupled with other MOOSE-based applications for multiphysics calculations. This training will give an introduction to the capabilities of THM and provide some examples of its usage and validation.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2016

ROSSTEP v1.3

ROSSTEP is a system for sequentially running roslaunch, rosnode, and bash scripts automatically, for use in Robot Operating System (ROS) applications. The system consists of YAML files which define actions and conditions. A python file parses the code and runs actions sequentially using the sys and subprocess python modules. Between actions, it uses various ROS-based code to check conditions required to proceed, and only moves on to the next action when all the necessary conditions have been met. Included is rosstep-creator, a QT application designed to create the YAML files required for ROSSTEP. It has a nearly one-to-one mapping from interface elements to YAML output, and serves as a convenient GUI for working with the ROSSTEP system.

Allevato, Adam↗

DOE OSTI2016

ROSSTEP v1.3

Allevato, Adam↗

DOE OSTI2015

SU-E-T-644: QuAArC: A 3D VMAT QA System Based On Radiochromic Film and Monte Carlo Simulation of Log Files

Purpose: VMAT involves two main sources of uncertainty: one related to the dose calculation accuracy, and the other linked to the continuous delivery of a discrete calculation. The purpose of this work is to present QuAArC, an alternative VMAT QA system to control and potentially reduce these uncertainties. Methods: An automated MC simulation of log files, recorded during VMAT treatment plans delivery, was implemented in order to simulate the actual treatment parameters. The linac head models and the phase-space data of each Control Point (CP) were simulated using the EGSnrc/BEAMnrc MC code, and the corresponding dose calculation was carried out by means of BEAMDOSE, a DOSXYZnrc code modification. A cylindrical phantom was specifically designed to host films rolled up at different radial distances from the isocenter, for a 3D and continuous dosimetric verification. It also allows axial and/or coronal films and point measurements with several types of ion chambers at different locations. Specific software was developed in MATLAB in order to process and evaluate the dosimetric measurements, which incorporates the analysis of dose distributions, profiles, dose difference maps, and 2D/3D gamma index. It is also possible to obtain the experimental DVH reconstructed on the patient CT, by an optimization method to find the individual contribution corresponding to each CP on the film, taking into account the total measured dose, and the corresponding CP dose calculated by MC. Results: The QuAArC system showed high reproducibility of measurements, and consistency with the results obtained with the commercial system implemented in the verification of the evaluated treatment plans. Conclusion: A VMAT QA system based on MC simulation and high resolution dosimetry with film has been developed for treatment verification. It shows to be useful for the study of the real VMAT capabilities, and also for linac commissioning and evaluation of other verification devices.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2015

SU-E-J-45: The Correlation Between CBCT Flat Panel Misalignment and 3D Image Guidance Accuracy

Purpose To simulate the impact of CBCT flat panel misalignment on the image quality, the calculated correction vectors in 3D image guided proton therapy and to determine if these calibration errors can be caught in our QA process. Methods The X-ray source and detector geometrical calibration (flexmap) file of the CBCT system in the AdaPTinsight software (IBA proton therapy) was edited to induce known changes in the rotational and translational calibrations of the imaging panel. Translations of up to ±10 mm in the x, y and z directions (see supplemental) and rotational errors of up to ±3° were induced. The calibration files were then used to reconstruct the CBCT image of a pancreatic patient and CatPhan phantom. Correction vectors were calculated for the patient using the software’s auto match system and compared to baseline values. The CatPhan CBCT images were used for quantitative evaluation of image quality for each type of induced error. Results Translations of 1 to 3 mm in the x and y calibration resulted in corresponding correction vector errors of equal magnitude. Similar 10mm shifts were seen in the y-direction; however, in the x-direction, the image quality was too degraded for a match. These translational errors can be identified through differences in isocenter from orthogonal kV images taken during routine QA. Errors in the z-direction had no effect on the correction vector and image quality.Rotations of the imaging panel calibration resulted in corresponding correction vector rotations of the patient images. These rotations also resulted in degraded image quality which can be identified through quantitative image quality metrics. Conclusion Misalignment of CBCT geometry can lead to incorrect translational and rotational patient correction vectors. These errors can be identified through QA of the imaging isocenter as compared to orthogonal images combined with monitoring of CBCT image quality.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

SU-E-T-465: Implementation of An Automated Collision Detection Program Using Open Source Software for the Pinnacle Treatment Planning System

Purpose: Potential collisions between the gantry head and the patient or table assembly are difficult to detect in most treatment planning systems. We have developed and implemented a novel software package for the representation of potential gantry collisions with the couch assembly at the time of treatment planning. Methods: Physical dimensions of the Varian Edge linear accelerator treatment head were measured and reproduced using the Visual Python display package. A script was developed for the Pinnacle treatment planning system to generate a file with the relevant couch, gantry, and isocenter positions for each beam in a planning trial. A python program was developed to parse the information from the TPS and produce a representative model of the couch/gantry system. Using the model and the Visual Python libraries, a rendering window is generated for each beam that allows the planner to evaluate the possibility of a collision. Results: Comparison against heuristic methods and direct verification on the machine validated the collision model generated by the software. Encounters of <1 cm between the gantry treatment head and table were visualized as collisions in our virtual model. Visual windows were created depicting the angle of collision for each beam, including the anticipated table coordinates. Visual rendering of a 6 arc trial with multiple couch positions was completed in under 1 minute, with network bandwidth being the primary bottleneck. Conclusion: The developed software allows for quick examination of possible collisions during the treatment planning process and helps to prevent major collisions prior to plan approval. The software can easily be implemented on future planning systems due to the versatility and platform independence of the Python programming language. Further integration of the software with the treatment planning system will allow the possibility of patient-gantry collision detection for a range of treatment machines.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

PDQ Users Manual Version 1 for PDQ Code Version 1.12

PDQ is a tool for the management of the input and execution of batch jobs for simulation codes that use a text based input system. It accomplishes this goal by operating at two levels. First, it takes input file templates (commonly known at LANL as input deck templates) and creates multiple instantiations by performing substitutions of data from table files into symbols (variables) found in the template. Second, it provides commands to submit the created files to the SLURM batch system for execution. These two activities taken together produce a whole that is greater than the sum of its parts and provides an elegant way of executing studies across multiple similar simulations while minimizing the risk of typographical errors in the input files.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Data transfer between scientific facilities – bottleneck analysis, insights, and optimizations

Wide area file transfers play an important role in many science applications. File transfer tools typically deliver the highest performance for datasets with a small number of large files, but many science datasets consist of many small files. Thus it is important to understand the factors that contribute to the decrease in wide area data transfer performance for datasets with many small files. To this end, we (i) benchmark the performance of subsystems involved in end-to-end file transfer between two HPC facilities for a many-file dataset that is representative of production science transfers; (ii) characterize the per-file overhead introduced by different subsystems; (iii) identify potential dependencies and bottlenecks; (iv) study the effectiveness of transferring many files concurrently as a means of reducing per-file overheads; and (v) prototype a prefetching mechanism as an alternative of concurrency to reduce the per-file overhead on source storage system. We show that both concurrency and prefetching can help reduce the per-file overhead significantly. A reasonable level of concurrency combined with prefetching can bring the per-file overhead down to a negligible level.

Liu, Yuanlai↗

DOE OSTI2025

RE-INTEGRATE EMT Simulation Tool: Input Data Processing Layer for Bulk Power System

This paper introduces an advanced input data processing layer for EMT simulations of large-scale bulk power systems. The paper proposes two versions of the RE-INTEGRATE EMT simulation tool, RE-INTEGRATE Gen-0 and RE-INTEGRATE Gen-1, which are developed to enhance simulation generalizability, scalability, and accuracy. The framework leverages a generic class design for components to incorporate linear equations, which are generated by discretizing the Differential-Algebraic Equations (DAEs) that represent the dynamics of the components. In addition, the framework employs a parsing algorithm that parses a power system’s raw and dyr files to generate a connectivity graph which is then traversed to form the overall system’s dynamics. The proposed input data processing layer is used to simulate the IEEE 39-bus test system. The obtained results demonstrate the framework’s capability to achieve simulation scalability and accuracy. Further, the results indicate that EMT simulations performed using the proposed automations can effectively handle complex grid configurations.

Mishra, Rahul [ORNL] (ORCID:0000000328205932)↗

DOE OSTI2016

An asynchronous traversal engine for graph-based rich metadata management

Rich metadata in high-performance computing (HPC) systems contains extended information about users, jobs, data files, and their relationships. Property graphs are a promising data model to represent heterogeneous rich metadata flexibly. Specifically, a property graph can use vertices to represent different entities and edges to record the relationships between vertices with unique annotations. The high-volume HPC use case, with millions of entities and relationships, naturally requires an out-of-core distributed property graph database, which must support live updates (to ingest production information in real time), low-latency point queries (for frequent metadata operations such as permission checking), and large-scale traversals (for provenance data mining). Among these needs, large-scale property graph traversals are particularly challenging for distributed graph storage systems. Most existing graph systems implement a "level synchronous" breadth-first search algorithm that relies on global synchronization in each traversal step. This performs well in many problem domains; but a rich metadata management system is characterized by imbalanced graphs, long traversal lengths, and concurrent workloads, each of which has the potential to introduce or exacerbate stragglers (i.e., abnormally slow steps or servers in a graph traversal) that lead to low overall throughput for synchronous traversal algorithms. Previous research indicated that the straggler problem can be mitigated by using asynchronous traversal algorithms, and many graph-processing frameworks have successfully demonstrated this approach. Such systems require the graph to be loaded into a separate batch-processing framework instead of being iteratively accessed, however. In this work, we investigate a general asynchronous graph traversal engine that can operate atop a rich metadata graph in its native format. We outline a traversal-aware query language and key optimizations (traversal-affiliate caching and execution merging) necessary for efficient performance. We further explore the effect of different graph partitioning strategies on the traversal performance for both synchronous and asynchronous traversal engines. Our experiments show that the asynchronous graph traversal engine is more efficient than its synchronous counterpart in the case of HPC rich metadata processing, where more servers are involved and larger traversals are needed. Furthermore, the asynchronous traversal engine is more adaptive to different graph partitioning strategies.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗