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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 OSTI2014

SU-E-T-211: Induced Release of Nanocarrier Encapsulated Chemotherapeutic Drugs Using Proton Radiotherapy Beams

Purpose: The purpose of this work was to develop and validate an open source independent MU dose calculation software for S and S IMRT based in the algorithm proposed by Kung et.al. Methods: Treatment plans were done using Iplan v4.5 BrainLAB TPS and S and S IMRT modality. A 6MV photon beam produced by a Primus linear accelerator equipped with an Optifocus MLC was used. TPS dose calculation algorithms were pencil beam and Monte Carlo. 230 IMRT treatments plans were selected for the study. The software was written under MALTLAB environment. Treatment plans were imported by the software using RTP format. Field fluences were reconstructed adding all segments.The algorithm implemented in the software calculates the dose at a reference point as the sum of primary and scatter dose. The primary dose is obtained by masking the fluence map with a circle of radius 1cm. The scatter dose is obtained through a shaped ring mask around the previous circle with a thickness of 0.5cm; the rings are increased one after another with constant thickness until cover the entire map of influence. The dosimetric parameters Sc, Sp and TPR vary depending on radio, the transmission effect of the MLC, inverse square law and dose profile are used for the calculation. Results: The average difference between measured and independent calculated dose was 0.4% ± 2.2% [−6.8%, 6.4%]. For 91% of the studied plans the difference was less than 3%. The difference between the measured and TPS dose with pencilbeam algorithm was 2.6% ± 1.41% [−2.0%, 5.6%] and Monte Carlo algorithm was 0.4% ± 1.5% [−4.9%, 3.7%]. The differences obtained are comparable to that obtained with the ionization chamber and TPS. Conclusion: The developed software is suitable for use in S and S IMRT dose calculation. This application is open and can be downloading under request.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Node-red Software Architecture For Soec System Control

The software workflows that have been developed are open-source and therefore can be accessed and utilized by researchers and students all around the world for free of cost. The software is flexible and easily modifiable to suit the needs for testing bench-scale to system-level setups, and is not limited to just hydrogen generation facilities. The web-interface of the code allows for easy remote access and management, which is especially useful for distributed systems. This is more challenging with traditional PLCs, which often require direct connections or specialized software, making remote troubleshooting more cumbersome. Additionally, since the underlying interface is open-source, with an active community contributing to its development, regular updates, new features, and a wealth of community support and shared solutions will keep improving the overall architecture without excessive fees for upgrades.

Shigrekar, Amey [Idaho National Laboratory (INL), ↗
DOE OSTI2021

Open source implementation of glued sphere discrete element method and nonspherical biomass fast pyrolysis simulation

Here, in this research, a glued-sphere Discrete Element Method (DEM) method was implemented in the open-source, Computational Fluid Dynamics (CFD) software MFiX. The implementation was verified using a cylinder-wall collision and then validated by simulating the packing and fluidization of non-spherical particles. The validated code was applied to simulate fast pyrolysis of non-spherical biomass particles in a bubbling fluidized bed. The glued sphere occupancy ratio was proposed to quantify the quality of shape resolution using glued sphere. Shape resolution showed significant influence on the packing height in the simulation of particle packing and an occupancy ratio of 80 % was recommended. Its influence is minor in fully fluidized bed but can be 8 times higher in fixed fluidized bed. Three tested heat transfer models predicted similar yields of elongated biomass fast pyrolysis. The solver developed in this research can be used to simulate other multiphase reacting flows involving non-spherical particles.

42 ENGINEERING↗
DOE OSTI2022

MAPPRAISER: A massively parallel map-making framework for multi-kilo pixel CMB experiments

Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however distributed over voluminous data sets which these experiments will collect. These data sets will need to be efficiently processed and unwanted contributions due to astrophysical, environmental, and instrumental effects characterized and efficiently mitigated in order to uncover the signatures. This poses a significant challenge to data analysis methods, techniques, and software tools which will not only have to be able to cope with huge volumes of data but to do so with unprecedented precision driven by the demanding science goals posed for the new experiments. A keystone of efficient CMB data analysis is solvers of very large linear systems of equations. Such systems appear in very diverse contexts throughout CMB data analysis pipelines, however they typically display similar algebraic structures and can therefore be solved using similar numerical techniques. Linear systems arising in the so-called map-making problem are one of the most prominent and common ones. In this work we present a massively parallel, flexible and extensible framework, comprised of a numerical library, MIDAPACK, and a high level code, MAPPRAISER, which provide tools for solving efficiently such systems. Here, the framework implements iterative solvers based on conjugate gradient techniques: enlarged and preconditioned using different preconditioners. We demonstrate the framework on simulated examples reflecting basic characteristics of the forthcoming data sets issued by ground-based and satellite-borne instruments, executing it on as many as 16,384 compute cores. The software is developed as an open source project freely available to the community at: https://github.com/B3Dcmb/midapack.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Automatically generated model for light alkene combustion

Light alkenes are common combustion intermediates for a variety of fuels. Therefore, understanding their oxidation and pyrolysis chemistry is key to building detailed mechanisms for heavier fuels. This work was focused on the development and evaluation of a detailed kinetic mechanism suitable for the combustion of light alkenes up to C 4 without the use of tuned parameters, instead, the parameter values come from first principles or direct measurements. The generated mechanism accurately estimates the laminar burning velocity (S u ) and ignition delay time (IDT) of light alkenes available in the literature, which represent fundamental combustion properties at a wide range of conditions. Because each parameter is thought to have a physically realistic value, not tuned to these measurements, the new model could be used as a sub-mechanism in models for other applications. The reaction network was generated with the open-source Reaction Mechanism Generator (RMG) software. Sensitivity analyses were performed under wide ranges of temperatures and pressures, allowing for the identification of the most impactful species and reactions. Based on these, a comprehensive thermochemistry database, including calculations on 550 molecules performed in this work at the CBS-QB3 level of theory, and a kinetic library, including theoretically-derived reaction rates retrieved from the literature, were built and used in the mechanism generation. The developed mechanism was compared against several existing detailed kinetic mechanisms for ethene, propene, 1-butene, 2-butene, and isobutene. Here, the newly generated model is the most accurate among the ones analyzed, in terms of fractional bias and normalized mean square error. Hence, this new model was used to analyze the chemistry of alkene combustion. Key rate coefficients were compared, to identify the cause of deviations between the models and possible areas for further improvements.

09 BIOMASS FUELS↗
DOE OSTI2025

On the optimal sizing of power take-off systems for wave energy converters

The power take-off (PTO) system in a wave energy converter (WEC) is the means by which the energy in an ocean wave is converted into useful energy. There has been a general lack of technology convergence in the wave energy industry and PTO design has been largely device-specific with the design process determined by the WEC developer. An optimized PTO design can significantly affect the efficiency, reliability, performance, and overall cost and viability of a device. There remains a need in the marine energy industry for best practices and efficient design processes to be identified as it could greatly benefit developers and researchers in designing an optimal WEC PTO. This research utilizes the open-source Matlab-Simulink based software, WEC-Sim, which was developed by the National Renewable Energy Laboratory, and the Eagle, a high-performance computing system, to model and optimize two WECs of different archetypes and then investigates if any trends exist that can be exploited for greater efficiency in optimal PTO design. The results from this research indicate that there may be an optimal sizing for WEC PTOs for both power and PTO force rating and that substantial reductions can be made in the cost of a device without significant loss in the energy produced. Furthermore this optimal sizing may be independent of WEC type and deployment location. With an optimal, or near optimal, approach to WEC PTO sizing demonstrated, a methodology is proposed to address the challenge of nameplate ratings in the wave energy industry.

13 HYDRO ENERGY↗
DOE OSTI2025

Tutorial: Machine-Learning-Based CREASE-2D Analysis of 2D SAXS Profiles to Characterize Anisotropic Nanostructures in Soft Materials

We present a tutorial to guide users on how to extend the Computational Reverse Engineering Analysis of Scattering Experiments-2D (CREASE-2D) framework to interpret their experimental two-dimensional small-angle scattering (SAS) data from soft materials (e.g., polymers, peptide amphiphiles, biomolecular fibrils). Unlike most traditional SAS analysis approaches, which typically rely on azimuthally averaged onedimensional (1D) profiles, CREASE-2D utilizes the complete 2D scattering profile to reveal information about anisotropy in the structure. In past applications, CREASE has provided insights into complex structural features, including the cross-sectional shapes of assembled nanostructures and dispersity in these features, which are difficult to discern with existing analytical models. While (1D- ) CREASE has been applied to SANS and SAXS data, this tutorial shares the steps for implementing CREASE-2D using an example of a dipeptide solution system, for which we have SAXS data. We present details for these steps involved in using CREASE-2D to interpret SAXS profiles: how to preprocess SAXS data, define relevant structural features, generate three-dimensional real-space structures for specific values of these features, train a machine learning (ML) surrogate model to predict scattering profiles for given structural features, and optimize these features using genetic algorithms (GA). Then, we use these steps to interpret complex 2DSAXS data collected from dipeptide solutions that, in microscopy images, exhibit nanoscale structures that could be elliptical tubes/ flat tapes/cylinders or a combination of these cross sections. Open-source codes, computational hardware, and software requirements, as well as the strengths and limitations of this protocol, are also presented. We expect researchers working with (soft) biomaterials, peptide amphiphiles, amphiphilic polymer solutions, polymer nanocomposites, and blends of particles/polymers will find this CREASE-2D method and this tutorial of use.

CREASE↗
DOE OSTI2014

Extending particle tracking capability with Delaunay triangulation

Here, particle tracking, the analysis of individual moving elements in time series of microscopic images, enables burgeoning new applications, but there is need to better resolve conformation and dynamics. Here we describe the advantages of Delaunay triangulation to extend the capabilities of particle tracking in three areas: (1) discriminating irregularly shaped objects, which allows one to track items other than point features; (2) combining time and space to better connect missing frames in trajectories; and (3) identifying shape backbone. To demonstrate the method, specific examples are given, involving analyzing the time-dependent molecular conformations of actin filaments and λ-DNA. The main limitation of this method, shared by all other clustering techniques, is the difficulty to separate objects when they are very close. This can be mitigated by inspecting locally to remove edges that are longer than their neighbors and also edges that link two objects, using methods described here, so that the combination of Delaunay triangulation with edge removal can be robustly applied to processing large data sets. As common software packages, both commercial and open source, can construct Delaunay triangulation on command, the methods described in this paper are both computationally efficient and easy to implement.

36 MATERIALS SCIENCE↗
DOE OSTI2019

GRACC: GRid ACcounting Collector

The OSG has long maintained a central accounting system called Gratia. It uses small probes on each computing and storage resource in order to collect resource usage. The probes report to a central collector which stores the usage in a database. The database is then queried to generate reports. As the OSG aged, the size of the database grew very large. It became too large for the database technology to efficiently query to generate detailed reports. The design of a replacement requires data storage that could be queried efficiently to generate multi-year reports. Additionally, it requires flexibilityto add new attributes to the collected data.In this paper we will describe updates to the GRACC architecture in the last 18 months. GRACC uses modern web technologies that were designed for large data storage, query, and visualization. That includes the open source database Elasticsearch, message broker software RabbitMQ, and Grafana and Kibana as data visualization platforms. It uses multiple agents that perform operations on the data to transform it for easier querying and summarization.

Weitzel, Derek↗
DOE OSTI2014

SU-E-T-64: CG-Based Radiation Therapy Simulator with Physical Modeling for Avoidance of Collisions Between Gantry and Couch Or Patient

Purpose: It is time-consuming and might cause re-planning to check couch-gantry and patient-gantry collisions on a radiotherapy machine when using couch rotations for non-coplanar beam angles. The aim of this study was to develop a computer-graphics (CG)-based radiation therapy simulator with physical modeling for avoidance of collisions between gantry and couch or patient on a radiotherapy machine. Methods: The radiation therapy simulator was three-dimensionally constructed including a radiotherapy machine (Clinac iX, Varian Medical Systems), couch, and radiation treatment room according to their designs by using a physical-modeling-based computer graphics software (Blender, free and open-source). Each patient was modeled by applying a surface rendering technique to their planning computed tomography (CT) images acquired from 16-slice CT scanner (BrightSpeed, GE Healthcare). Immobilization devices for patients were scanned by the CT equipment, and were rendered as the patient planning CT images. The errors in the collision angle of the gantry with the couch or patient between gold standards and the estimated values were obtained by fixing the gantry angle for the evaluation of the proposed simulator. Results: The average error of estimated collision angles to the couch head side was -8.5% for gantry angles of 60 to 135 degree, and -5.5% for gantry angles of 225 to 300 degree. Moreover, the average error of estimated collision angles to the couch foot side was -1.1% for gantry angles of 60 to 135 degree, and 1.4% for gantry angles of 225 to 300 degree. Conclusion: The CG-based radiation therapy simulator could make it possible to estimate the collision angle between gantry and couch or patient on the radiotherapy machine without verifying the collision angles in the radiation treatment room.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Axom

Axom is an open-source library of "building block" software components that provide core infrastructure capabilities for HPC applications. Such capabilities include: input file parsing and verification for various file formats, format specification for material shape input to multi-material simulations and tools for placing those shapes on meshes, parallel distributed coordination of diagnostic messages, geometric primitives, spatial queries and spatial search acceleration data structures, in memory key-value data store for managing simulation data and parallel file I/O. Axom components are used widely across LLNL Advanced Simulation and Computing program applications. It is also part of the LLNL institutionally-supported RADIUSS project, which promotes and funds its adoption by projects across LLNL.

Zagaris, George↗
DOE OSTI2024

Probabilistic Grid Reliability Analysis with Energy Storage Systems

SAND2025-12025O The Probabilistic Grid Reliability Analysis with Energy Storage Systems (ProGRESS) software tool is an open-source tool for assessing the resource adequacy of the evolving electric power grid integrated with energy storage systems (ESS). This tool uses a simulation engine to create diverse scenarios that test the limits of the modern power grid consisting of a high-volume ESS and variable energy resources (VER). 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.

Nguyen, Tu↗
DOE OSTI2026

SolVap_StarTer (Solvent Evaporation Graphical User Interface) [SWR-26-029]

SolVap_StarTer is an open-source solvent evaporation GUI. The software combines previously published (peer-reviewed scientific journals) evaporation and crystallization physics into an easy-to-use graphical interface. The software will allow the user to specify a coating composition and drying environment, and then predict the evolution of the film as it dries. Potential applications include tracking the change in multi-solvent composition and solute concentration in solution-processed perovskites films, predicting the point of crystallization, and calculating equivalent processing parameters for transferring a process between different coating and drying methods. Github repo: https://github.com/NatLabRockies/SolVap Streamlit app: https://solvap.streamlit.app/

Starger, Jesse [National Laboratory of the Rockies↗
DOE OSTI2024

A graphics processing unit accelerated sparse direct solver and preconditioner with block low rank compression

We present the GPU implementation efforts and challenges of the sparse solver package STRUMPACK. The code is made publicly available on github with a permissive BSD license. STRUMPACK implements an approximate multifrontal solver, a sparse LU factorization which makes use of compression methods to accelerate time to solution and reduce memory usage. Multiple compression schemes based on rank-structured and hierarchical matrix approximations are supported, including hierarchically semi-separable, hierarchically off-diagonal butterfly, and block low rank. Here, in this paper, we present the GPU implementation of the block low rank (BLR) compression method within a multifrontal solver. Our GPU implementation relies on highly optimized vendor libraries such as cuBLAS and cuSOLVER for NVIDIA GPUs, rocBLAS and rocSOLVER for AMD GPUs and the Intel oneAPI Math Kernel Library (oneMKL) for Intel GPUs. Additionally, we rely on external open source libraries such as SLATE (Software for Linear Algebra Targeting Exascale), MAGMA (Matrix Algebra on GPU and Multi-core Architectures), and KBLAS (KAUST BLAS). SLATE is used as a GPU-capable ScaLAPACK replacement. From MAGMA we use variable sized batched dense linear algebra operations such as GEMM, TRSM and LU with partial pivoting. KBLAS provides efficient (batched) low rank matrix compression for NVIDIA GPUs using an adaptive randomized sampling scheme. The resulting sparse solver and preconditioner runs on NVIDIA, AMD and Intel GPUs. Interfaces are available from PETSc, Trilinos and MFEM, or the solver can be used directly in user code. We report results for a range of benchmark applications, using the Perlmutter system from NERSC, Frontier from ORNL, and Aurora from ALCF. For a high frequency wave equation on a regular mesh, using 32 Perlmutter compute nodes, the factorization phase of the exact GPU solver is about 6.5× faster compared to the CPU-only solver. The BLR-enabled GPU solver is about 13.8× faster than the CPU exact solver. For a collection of SuiteSparse matrices, the STRUMPACK exact factorization on a single GPU is on average 1.9× faster than NVIDIA’s cuDSS solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Implementation of a Grid Connected Battery-Inverter Fleet Model

Batteries are designed to store electrical energy. The increasing variation in time value of energy has driven the use of batteries as controllable distributed energy resources (DER). This is enabled though low-cost power electronic inverters that are able to precisely control charge and discharge. This paper describes the software implementation of an open-source battery inverter fleet models in python. The Sandia BatterylnverterFleet class model can be used by scientists, researchers, and engineers to perform simulations of one or more fleets of similar battery-inverter systems connected to the grid. The program tracks the state- of-charge of the simulated batteries and ensures that they stay within their limits while responding to separately generated service requests to charge or discharge. This can be used to analyze control and coordination, placement and sizing, and many other problems associated with the integration of batteries on the power grid. The development of these models along with their python implementation was funded by the Grid Modernization Laboratory Consortium (GMLC) project 1.4.2. Definitions, Standards and Test Procedures for Grid Services from Devices.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Elevating SolTrace's Capabilities for the Next Generation of Concentrating Solar Analysis

SolTrace is an open-source Monte Carlo ray tracing software developed at NREL. SolTrace can characterize concentrating solar thermal (CST) collector optical performance and is CST technology agnostic. Shown in Fig. 1, SolTrace is a foundational tool in NREL's CST system and component modeling suite. SolTrace's generic surface elements can flexibly model novel collector and receiver designs to predict spatial and temporal flux distributions - critical to understand for CST component design, performance prediction, and system integration. Since its initial development, SolTrace has over 1,650 references on Google Scholar, over 9,800 downloads since 2017, and has served the CST research and development community as a benchmark of 3rd party verification. SolTrace provides users with many options for defining surface shape and boundaries. However, SolTrace provides limited documentation which can result in a steep learning curve for new users. Additionally, SolTrace lacks the computational performance required to evaluate optical performance of a CST system over the course of a year and/or iteratively over design parameters in a timely manner. To address this, we are working towards a new release of SolTrace that enables increased computational throughput by implementing ray tracing acceleration structures and enabling GPU parallelization. Additionally, we are working to improve SolTrace's usability, accessibility, and maintainability by (1) automating solar position time-dependent simulation processes, (2) creating general CST collector templates of grouped elements, (3) updating the user interface to better visualize model inputs and outputs, and (4) creating a user support network through forums, "how to" videos, and documentation.

14 SOLAR ENERGY↗
DOE OSTI2023

Towards Quantum Gravity in the Lab on Quantum Processors

The holographic principle and its realization in the AdS/CFT correspondence led to unexpected connections between general relativity and quantum information. This set the stage for studying aspects of quantum gravity models, which are otherwise difficult to access, in table-top quantum-computational experiments. Recent works have designed a special teleportation protocol that realizes a surprising communication phenomenon most naturally explained by the physics of a traversable wormhole. In this work, we have carried out quantum experiments based on this protocol on state-of-the-art quantum computers. The target quantum processing units (QPUs) included the Quantinuum's trapped-ion System Model H1-1 and five IBM superconducting QPUs of various architectures, with public and premium user access. We report the observed teleportation signals from these QPUs with the best one reaching 80% of theoretical predictions. We outline the experimental challenges we have faced in the course of implementation, as well as the new theoretical insights into quantum dynamics the work has led to. We also developed QGLab – an open-source end-to-end software solution that facilitates conducting the wormhole-inspired teleportation experiments on state-of-the-art and emergent generations of QPUs supported by the Q i s k i t and t k e t SDKs. We consider our study and deliverables as an early practical step towards the realization of more complex experiments for the indirect probing of quantum gravity in the lab.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Using Gravitational Lensing to Probe for Candidate Quintessential Galaxies in the Epoch of Reionization

Abstract Understanding the properties of the first generation of galaxies is an ongoing challenge in observational astrophysics. James Webb Space Telescope deep-field observations have led to the identification of large numbers of galaxies within the Epoch of Reionization (EoR); however, it remains observationally challenging to study the detailed properties of the most numerous, faint high- z galaxies without strong gravitational lensing. To this end, we present five m AB ≃ 24 galaxies, all projected behind the cores of massive clusters where high lensing magnifications significantly (≳1.5 mag) boost their observed brightness. These galaxies are each characterized by a drop-off in their spectra between the near-IR and optical wavelengths, suggesting the presence of a Lyman break at z > 6. The bright sources enable precise dropout color constraints. We combine the dropout data with follow-up imaging to constrain continuum slopes redward of their breaks. Using the open-source spectral energy distribution modeling software Prospector , we characterize two of these galaxies as probable high- z ( z ∼ 6.5–7) and three as probable low- z ( z ∼ 2) sources, demonstrating that for very bright ( m AB < 24) dropout candidates even limited photometric data have good power to distinguish between high- z galaxies and red or dusty low- z galaxies. The two candidate high- z dropouts are comparably bright to the brightest galaxies identified at such redshifts in deep fields, but due to lensing magnifications are intrinsically fainter by at least 1.5 mag. If confirmed, these galaxies represent exciting laboratories for performing detailed follow-up studies of galaxy properties within the EoR.

Roberson, Joshua [University of Cincinnati] (ORCID↗