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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 397 records · Page 22
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DOE OSTI2024

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Many physical phenomena in liquids and soft matter are multiscale by nature and can involve processes with quantum and classical degrees of freedom occurring over a vast range of length- and timescales. Examples range from structure formation processes of complex polymers or even polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energy transport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore, quantum information. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides multiscale frameworks built on a comprehensive set of methods for the development of classical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited state electronic structure methods based on density-functional and many-body Green’s function theories, coupled in mixed quantum-classical models and used in kinetic network models (VOTCA-XTP).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Chemical Recommender System: Replacement Suggestions for Small Molecules

The Chemical Recommender System (CRS) is an open-source, high-performance toolkit that enables real-time similarity searches across the complete PubChem database (over 50 million molecules) using commodity hardware. The CRS addresses critical limitations in existing chemical informatics platforms through a novel vector database infrastructure, extensible model integration capabilities, and complete algorithmic transparency. The system implements a vector database deployment with partitioned indexing that achieves a ~60x speedup over traditional approaches. A containerized model integration framework allows researchers to seamlessly incorporate custom predictive models into the full-scale search and scoring pipeline, while complete configurability of search parameters, filtering logic, and scoring functions provides capabilities not available in existing black-box solutions. Beyond structural similarity, the CRS integrates OPERA QSAR models for thermophysical and toxicity predictions, RDKit synthetic accessibility scoring, and user-defined models to compute weighted final replacement scores. The complete system is accessible through an interactive web application supporting real-time progress monitoring, post-processing score re-weighting, automated PDF reporting, and batch processing capabilities.

Nair, Parthiv Anand [Sandia National Laboratories ↗
DOE OSTI2024

Application of quantitative risk assessment to address stakeholder questions in geologic carbon storage

Ambitious international greenhouse gas emissions reduction targets demand a rapid transformation to a low-carbon economy. This transformation includes the accelerated adoption of carbon dioxide (CO2) capture and storage (CCS) technology. However, as with any large-scale engineering enterprise, the widespread commercial-scale deployment of geologic carbon storage (GCS) raises important questions about technology and cost-effectiveness, safety, environmental risk, and long-term liability. Effectively assessing and managing risks and liability associated with GCS projects is a key technical need throughout the project life cycle-from site selection and permitting to monitoring design, operational risk management, and post-operational site closure. This presentation highlights recent advancements in tools for quantitative risk assessment, being developed by the National Risk Assessment Partnership (NRAP). NRAP is a multi-year, multinational laboratory research collaboration sponsored by the U.S. Department of Energy's Office of Fossil Energy and Carbon Management. Our focus will be on these tools' applications in addressing critical stakeholder questions related to supporting permitting to ensure secure and environmentally protective storage; designing effective and efficient monitoring plans; evaluating the effectiveness of remedial actions and risk management alternatives; and informing liability assessment and investment decisions. This paper will detail the key functionality of NRAP’s Open-Source Integrated Assessment Model (NRAP-Open-IAM), a computational framework for assessing leakage risk and containment assurance. This model features streamlined workflows for calculating leakage risk profiles, delineating risk-based area of review, and assessing contingency plans and post-injection site care requirements. ORION is an open-source, observation-based ensemble forecasting toolkit to help operators assess the seismic hazard at a carbon storage site. The State of Stress Analysis Tool (SOSAT), designed to assess subsurface stress conditions and evaluate geomechanical risk resulting from CO2 injection in an area of interest will also be presented. We will also introduce a prototype model to evaluate storage project costs and liability associated with risk management. The Technoeconomic and Liability Evaluation for Storage (TALES) model uses results from forecasts of leakage and induced seismicity risk to estimate the lifecycle cost of managing risk. Finally, a preliminary example of how the NRAP Risk-based Adaptive Monitoring Plan (RAMP) tool can be used to design efficient and effective site monitoring plans and estimate the detectability of fluid leakage will be provided. The relevance of these tools for addressing key stakeholder questions amidst uncertainty will be emphasized.

decision support↗
DOE OSTI2024

Reduce, reuse, reinterpret: An end-to-end pipeline for recycling particle physics results

Searches for new physics at the Large Hadron Collider have constrained many models of physics beyond the Standard Model. Many searches also provide resources that allow them to be reinterpreted in the context of other models. We describe a reinterpretation pipeline that examines previously untested models of new physics using supplementary information from ATLAS Supersymmetry (SUSY) searches in a way that provides accurate constraints even for models that differ meaningfully from the benchmark models of the original analysis. The public analysis information, such as public analysis routines and serialized probability models, is combined with common event generation and simulation toolkits MADGRAPH, PYTHIA8, and DELPHES into workflows steered by TOML configuration files, and bundled into the mapyde Python package. The use of mapyde is demonstrated by constraining previously untested SUSY models with compressed sleptons and electroweakinos using ATLAS results.

Stark, Giordon↗
DOE OSTI2024

Codebase release 0.5 for mapyde

Searches for new physics at the Large Hadron Collider have constrained many models of physics beyond the Standard Model. Many searches also provide resources that allow them to be reinterpreted in the context of other models. We describe a reinterpretation pipeline that examines previously untested models of new physics using supplementary information from ATLAS Supersymmetry (SUSY) searches in a way that provides accurate constraints even for models that differ meaningfully from the benchmark models of the original analysis. The public analysis information, such as public analysis routines and serialized probability models, is combined with common event generation and simulation toolkits MADGRAPH, PYTHIA8, and DELPHES into workflows steered by TOML configuration files, and bundled into the mapyde Python package. The use of mapyde is demonstrated by constraining previously untested SUSY models with compressed sleptons and electroweakinos using ATLAS results.

Stark, Giordon↗
DOE OSTI2025

Identifying the quantum properties of hadronic resonances using machine learning

With the great promise of deep learning, discoveries of new particles at the Large Hadron Collider (LHC) may be imminent. Following the discovery of a new Beyond the Standard model particle in an all-hadronic channel, deep learning can also be used to identify its quantum numbers. Convolutional neural networks (CNNs) using jet-images can significantly improve upon existing techniques to identify the quantum chromodynamic (QCD) (‘color’) as well as the spin of a two-prong resonance using its substructure. Additionally, jet-images are useful in determining what information in the jet radiation pattern is useful for classification, which could inspire future taggers. These techniques improve the categorization of new particles and are an important addition to the growing jet substructure toolkit, for searches and measurements at the LHC now and in the future.

Filipek, Jakub↗
DOE OSTI2024

A comprehensive strategy for stable, high productivity cultivation of microalgae with controllable biomass composition

This project was performed primarily as a partnership between three Universities – The University of Toledo (UToledo), Montana State University (MSU) and The University of North Carolina at Chapel Hill (UNC). North Carolina State University also contributed to the project through a sub-subcontract. The project developed fundamental and applied knowhow for cultivation systems that are not restricted by (i) proximate availability of flue gas or other high concentration CO 2 sources and (ii) the energy and infrastructure burden to deliver CO 2 over long distances. To overcome these constraints, this project focused on cultivation of alkaliphilic algal cultures in high pH, high alkalinity media (pH>10, alkalinity >100mEq) and demonstrated high biomass productivity, improvement of biomass composition for fuel production, and culture stability. The high media alkalinity ensured availability of sufficient HCO 3 - in solution for high rates of carbon fixation while the high pH of the media facilitated rapid scavenging of atmospheric CO 2 . Overall, the direct air capture rates (DAC) in our system were sufficient to achieve high biomass productivities using atmospheric CO 2 alone. The project also developed and validated toolkits related to metabolic flux modeling and microbiome characterization.

09 BIOMASS FUELS↗
DOE OSTI2024

GEANT4 Simulations on Faraday Cup Design for PIP-II Laser Wire Scanner System

The PIP-II accelerator upgrade at Fermilab represents a groundbreaking leap forward in high-energy physics research. This ambitious initiative involves enhancing Fermilab's accelerator complex by replacing the current linear accelerator with a warm front end (WFE) capable of accelerating H- beams up to 2.1 MeV. Subsequently, a superconducting linac further accelerates these beams up to 800 MeV. To precisely measure the transverse beam profile, a combination of traditional wire scanners at the WFE section and Laser wire scanners along the superconducting linac are planned for implementation. This investigation centers on refining the Faraday cup design for the PIP-II Laser wire scanners by utilizing GEANT4, a Monte Carlo simulation toolkit. Leveraging this method enables a comprehensive analysis of particle trajectories, energy deposition, secondary electron emission, backscattering, etc., facilitating optimization through adjustments to cup geometries, materials, and placement to maximize its efficiency.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

DRiFT Current Mode, Trigger Settings and Flexible Detector Specifications Applied to Scintillator Arrays

MCNP radiation transport output is post-processed by DRiFT, a Detector Response Function Toolkit to simulate detailed nuclear instrumentation response. DRiFT can be used to assess the performance and potential limitations of scintillator, gas, and semiconductor detectors under a variety of simulated conditions not easily achievable in a laboratory setting. This work describes new updates in DRiFT for scintillator simulations which focus on the capability to simulate scintillators in current mode, an expansion of trigger options, and the ability to customize individual detector properties in a simulation. These improvements are designed to facilitate the ability to model large arrays of scintillator detectors with higher fidelity than was previously possible and are demonstrated in three examples. The first shows the difference between operating DRiFT in current and pulse mode. In the second example, which is intended to demonstrate deviations in individual detector performance, each detector has properties (PMT gain, optical transport, scintillation yield, etc.) that vary between detectors and are specified in DRiFT. A final example examines how DRiFT could be used to optimize digitizer settings in high rate measurements with split signals using the new common trigger option.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Powered by dsgrid [Slides]

NREL's demand-side grid (dsgrid) toolkit harnesses decades of sector-specific energy modeling expertise to understand current and future U.S. electricity load for power systems analyses. The primary purpose of dsgrid is to create comprehensive electricity load data sets at high temporal, geographic, sectoral, and end-use resolution. These data sets enable detailed analyses of current patterns and future projections of end-use loads. This presentation will include NREL power grid researcher Elaine Hale.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Python UQ Workflows Progress [Poster]

Project Overview and Goal: Create a Python Toolkit for UQ (PyTUQ) to facilitate the interoperability of FASTMath UQ tools (Dakota, UQTk, KLPC), as well as other ASCR funded capabilities for UQ workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Geant4-based Analysis of Faraday Cup Performance for PIP-II Laser Wire Scanner System

The Proton Improvement Plan-II (PIP-II) accelerator upgrade at Fermilab marks a significant advancement in high-energy physics research. This initiative aims to enhance Fermilab's accelerator complex by replacing the existing linear accelerator (linac) with a warm front end (WFE) capable of accelerating H- beams up to 2.1 MeV. Subsequently, a superconducting linac (SCL), that further accelerates these beams up to 800 MeV. To accurately measure the transverse beam profile, traditional wire scanners will be utilized in the WFE section, while Laser wire scanners will be implemented along the SCL. The Faraday cup for the Laser wire scanners has been designed using the GEANT4 simulation toolkit. This poster presents a detailed analysis of its performance along the SCL, focusing on electron absorption, secondary electron emission, backscattering, etc.

Wijethunga, S. A.K.↗
DOE OSTI2024

The VTK-m User's Guide (V. 2.2)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created VTK-m: the visualization toolkit for multi-/many-core architectures. VTK-m supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. VTK-m also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although VTK-m provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Hazards and Probabilistic Risk Assessments of a Light-Water Reactor Coupled with Industrial Facilities

This report provides a roadmap and toolkit for site-specific risk assessments across a broad range of industrial customers co-located with nuclear power plants (NPPs). This report builds upon the body of work sponsored by the Department of Energy (DOE) Light-Water Reactor Sustainability (LWRS) Flexible Plant Operation and Generation Pathway that presented hazards assessment and generic probabilistic risk assessments (PRAs) for the addition of a heat extraction system (HES) to light-water reactors co-located with hydrogen production facilities. The report expands the hazards assessments to include other industrial facilities: an oil refinery, a methanol plant, a synthetic fuel (synfuel) plant, the production of synthetic gas (syngas) as part of the methanol and synfuel plants, and wood pulp and paper mills. All these facilities are specified through industrial process and requirements research performed by national laboratories, universities, and interaction with industry. Many of the processes used in this report are pre-conceptual designs to use for decarbonization of the current technology facilities. A process of failure modes and effects analysis (what can go wrong) and accidentology (what has historically gone wrong) was used to determine the hazards presented to the NPP by the addition of the HES and the industrial customer. Chemical properties of feedstocks and products are summarized as part of the hazards assessment. Example analysis procedures are provided for each of the hazard types identified. These deterministic analyses can be used to assess adherence to licensing criteria. They can also be used to meet other safety goals like protection of the public, workers, or industrial facility equipment. The probabilistic analysis consisted of three sizes of HESs modeled in a PRA to assess the impact on the initiating events (IE) and results of the PRA. The PRA results conclude that the resulting increases in IE frequencies are below the limits required for small changes to existing NPPs under 10 CFR 50.59.

08 HYDROGEN↗
DOE OSTI2024

Enhanced PDV waveform search and analysis method using parallel circular-convolution / cross-correlation for improved dynamic surface velocity extraction [Poster]

Previous work on exhaustive search methodologies for extracting best-match parameters pertaining to dynamic surface quantities from PDV was done by cross-correlating synthetically generated PDV waveforms with observed counterparts using the circular-convolution theorem. This work was further developed into an open-source PDV analysis toolkit called CCPDVANALYSIS which expands upon and enhances the previously tested methods by parallelizing serial algorithmic components and incorporating a comprehensive script library for different flavors of instantaneous frequency functions utilized in generating synthetic PDV waveforms. Results of these enhancements have been shown to markedly decrease execution times of exhaustive search and extraction algorithms and produce improved velocity recoveries for low-velocity and dynamically varying velocity signals. The CCPDVANALYSIS script library demonstrates an advanced method for extracting velocities from low-velocity and non-constant velocity signals further extending and improving the methods beyond capabilities of traditional frequency domain tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A guide on modeling electrostatics of semiconductor detectors in COMSOL Multiphysics ® for DRiFT

Adding a new semiconductor detector into the detector response function toolkit (DRiFT) requires a model of the electric potential and the electric field. To get an accurate electrostatics model, the geometry of the detector should be modeled as closely to the real geometry as feasible, including the semiconductor materials, doping layers and concentrations, and contacts. Since the electric field and potential are used to calculate the induced signal, the results of the detector response functions are largely influenced by the electrostatics models. Initial electrostatics models were completed using Silvaco, however, this document provides guidance on using COMSOL Mulitphysics ® (COMSOL) to model the detectors to give users additional flexibility. Guidance on using COMSOL and its user interface are mostly left out of this document, but best practices for geometry, modeling methods, and data format/exporting are included to help users generate models that are compatible with DRiFT, prevents bugs, issues, and inaccuracies during charge collection calculations. The following summary provides an overview of the document.

42 ENGINEERING↗
DOE OSTI2024

Bias Correcting NOAA's High-Resolution Rapid Refresh (HRRR) Wind Resource Data for Grid Integration Applications [Slides]

Many weather years of high-quality wind data are widely accepted in the grid integration community to be important for studying wind energy technical potential, energy system operations, and grid resilience. NREL makes high-quality wind and solar resource data available. NREL's Grid-Atmosphere workshop (March 2024) identified NREL National Solar Radiation Database as widely used in grid integration modeling, but there is less agreement on commonly used wind datasets. One important factor identified by ESIG's 2023 report 'Weather Dataset Needs for Planning and Analyzing Modern Power Systems' for gold standard wind data is regular updates. To address the need for regular updates, NREL's team can now process all currently available and regularly updated High-Resolution Rapid Refresh (HRRR) outputs. HRRR is an hourly-updated operational forecast product produced by the National Oceanic and Atmospheric Administration (NOAA) (Dowell et al., 2022). One barrier to NREL using HRRR is systematic bias and consistency with NREL's existing wind datasets (e.g. WIND Toolkit, 'WTK') across weather years. To address this barrier, we show that the HRRR can be interpolated and bias-corrected to be consistent with NRE's existing datasets. We call the new dataset BC-HRRR (bias-corrected HRRR). As with historical datasets like the WTK, BC-HRRR is intended for use in grid integration modeling (e.g., capacity expansion, production cost, and resource adequacy modeling). BC-HRRR's (2015-present) consistency with WTK (2007-2013) allows NREL to extend internal grid integration tooling with 15+ weather years of wind data with low-overhead extensibility to future years as they are made available by NOAA. The rest of this slide deck documents the BC-HRRR processing methods, validation, and its implications for intended use.

17 WIND ENERGY↗
DOE OSTI2024

Near Repository Unsaturated Alluvium Disposal Modeling with Improved Geological Realism

The Disposal Research and Development (R&D) Program of the US Department of Energy (DOE) office of Nuclear Energy (NE-8) Spent Fuel and Waste Science and Technology (SFWST) Campaign is to conduct R&D on disposal of spent nuclear fuel (SNF) and high-level waste (HLW). The goal of the Geologic Disposal Safety Assessment (GDSA) within this project is to develop a disposal system modeling and analysis capability that supports the integrated modeling of coupled processes controlling disposal system performance of deep geologic repositories, including uncertainty. This report describes a specific activity in the Fiscal Year 2024 (FY24) associated with the GDSA Repository Systems Analysis (RSA) work package in collaboration with the GDSA Geologic Modeling work package at Los Alamos National Laboratory (LANL). The overall objective of the GDSA RSA work package is to develop generic deep geologic repository concepts and repository system performance models in crystalline, argillite, salt, and unsaturated alluvium potential host-rock environments, and to simulate and analyze these generic repository concepts and models using GDSA Framework toolkit, and other tools as needed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗