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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

IK-Frag: Frag data generator for the PHITS simulation with the inverse kinematic reaction producing a focused neutron beam

IK-Frag has been developed for the creation of the nuclear cross-section data format, which is named frag data and can be used in PHITS, a Monte Carlo simulation code. IK-Frag focuses on the inverse kinematic reactions between a lithium or beryllium ion and a proton target. These reactions achieve naturally collimated neutrons and potentially reduce the necessity of radiation shielding. IK-Frag enables PHITS users to conduct simulations for the inverse kinematic reactions. The present software aims to contribute to future development of the neutron source system using the inverse kinematic reactions.

43 PARTICLE ACCELERATORS↗

Yeast Transformation on Hamilton Vantage (YT Vantage) v1

Our software program is designed for the Hamilton Vantage liquid handling robot, automating the Build step in the Design-Build-Test-Learn (DBTL) cycle for Saccharomyces cerevisiae. This program minimizes human intervention, enabling rapid identification of pathway bottlenecks and genes that enhance verazine production. The program takes competent yeast and plasmid DNA as input and generates an output library of engineered strains compatible with automated colony picking, high-throughput culturing, and chemical extraction for downstream LC-MS analysis. A user-friendly interface, developed using the Hamilton Method Editor software, allows for on-demand parameter customization. By automating this process, our program streamlines the construction of Saccharomyces cerevisiae, reducing manual labor and increasing efficiency. While the manual process is well-documented, integration with robotic automation is less common, making our program a valuable tool for researchers. With this software, we achieved 2-5 fold increases in verazine production, demonstrating its potential to accelerate research in this field.

Louie, Randy [Lawrence Berkeley National Laborator↗

A Refined Method to Translate Solar Data Quality Assessment Flags to Estimated Measurement Uncertainty

Integrating solar resource uncertainties due to radiometer measurement performance and operational data quality assessment can provide improved estimates of economic bankability, system design performance, and compliance of solar energy conversion systems. Estimating radiometer measurement uncertainty is an established procedure consistent with recognized best practices and international guidelines. SERI QC is a robust solar data quality assessment software tool that has been in continuous use for more than three decades. This report, the fourth of six for the Data Quality and Uncertainty Integration Project, presents a refined algorithm description for software to translate solar resource data quality assessment results into estimated uncertainty values in a Solar Resource Operational Uncertainty Integrator (SROUI) application. This algorithm requires three-component solar irradiance measurements - global horizontal irradiance, direct normal irradiance, and diffuse horizontal irradiance - collected at 1- to 60-minute intervals, as described in the previous deliverables. The development of this report as Deliverable 6.4 was an iterative process that included reviews and feedback from the project team on initial drafts designed to refine how the new software could best support determining solar resource data uncertainty. The results of this effort will contribute to the final software system development by National Renewable Energy Laboratory staff.

14 SOLAR ENERGY↗

Final Technical Report for Solar Prize Round 6

Solar Prize Round 6 had the primary goal to accelerate the development, validation, and commercialization of innovative solar software solutions that will increase the competitiveness of the U.S. solar industry. This is accomplished with three escalating challenges, called the Ready!, Set!, and Go! Contests, where teams work to develop their concept from idea to potentially marketable product in less than one year. Competitors also have the option to compete in a Justice, Equity, Diversity, and Inclusion (JEDI) Contest, which recognizes solutions that enable underserved communities in the United States to overcome systemic solar barriers and share equitably in the societal benefits of solar deployment. The Prize concluded by awarding 2 final winners the Go! Contest prize and 1 of those same winners the Go! Contest JEDI prize after competing in the prize for a year and demonstrating their success through each phase.

14 SOLAR ENERGY↗

Multiscale and Machine Learning Modeling for Process-informed Microstructure Prediction in Additively Manufactured Materials using MALAMUTE

The Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy aims to develop and qualify additively manufactured materials for nuclear applications. One key challenge to this is the microstructural variability observed in the additively manufactured products and their impact on the properties and performance of the material in extreme environments. AMMT is using a combination of high-throughput experimental and modeling techniques to accelerate qualification. Conventionally, in-situ and ex-situ characterizations and testing are performed to correlate different aspects of the additive manufacturing process to the final product and its performance. However, adopting a trial-and-error approach to experimentally evaluate the vast range of process parameters required to capture microstructural variability is cost-prohibitive. Modeling and simulation provide a comparatively inexpensive way to understand and correlate the microstructural evolution to the processing conditions. The modeling and simulation work-packages within the AMMT program aims to use physics-based and machine learning models to develop a digital twin for additive manufacturing that can correlate the process conditions to the final product and establish a process-structure-property-performance (PSPP) correlation. The melting and subsequent solidification that occurs during the additive process is a complex phenomenon that requires multiscale multiphysics analysis. This work package focuses on understanding the role of process variabilities on the unique microstructural characteristics of additively manufactured materials. Microstructural features at the subgrain level, such as compositional micro-heterogeneity and dislocation cells, are of particular interest here since they can influence the creep properties and radiation performance. Idaho National Laboratory’s Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) software, provides an ideal platform for developing the multiphysics multiscale model to explore the intricacies of the microstructural evolution during the AM processes within a single framework. Furthermore, given that such full-fidelity simulations can be computationally intensive, reduced order models are necessary to explore the PSPP space for additively manufactured materials in an efficient, reliable, and cost-effective way. This work focuses on capturing the microstructural variabilities at the subgrain level that are often missing in the part-scale models. In fiscal year 2025, we significantly advanced upon our work in the last fiscal year, in terms of the predictive capabilities of the physics-based and ML models, by adding the capabilities to capture subgrain-level micro-segregation during solidification using phase-field model and to predict the time-dependent dynamics of the AM process through the MOGPAR model. The alloy solidification model in MOOSE incorporates the thermodynamic properties and free energy relevant to 316 stainless steel. The model demonstrates the Cr and Ni segregation that occurs during solidification, including that the rate of solidification. The microstructural evolution model is connected to the process conditions via the surrogate model developed in this work. This enables predictions of the final microstructure in conjunctions with the manufacturing process. This work supports AMMT's rapid qualification goals by laying the foundation for an efficient and cost-effective model establishing the PSPP correlation for AM. The generated microstructures and predicted micro-segregation can be used by other work packages under AMMT to evaluate the properties and environmental response of the material at the mesoscale. Thus, this work helps to identify the key microstructural features at the subgrain level that are significant in property and performance predictions of additively manufactured components. This work will also provide inputs to the large-scale process variability models to reevaluate and validate assumptions and simplifications made in the part-scale models. Furthermore, through active learning this work can help identify the data need from both modeling and experimental sides for development of a robust digital twin for additive manufacturing and accelerate the AMMT's qualification efforts.

36 - MATERIALS SCIENCE↗

Report of the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science

This report summarizes insights from the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science, which convened more than 40 experts from national laboratories, academia, industry, and community organizations to chart a path toward more powerful, sustainable, and collaborative scientific software ecosystems. To address urgent challenges at the intersection of high-performance computing (HPC), AI, and scientific software, participants envisioned agile, robust ecosystems built through socio-technical co-design—the intentional integration of social and technical components as interdependent parts of a unified strategy. This approach combines advances in AI, HPC, and software with new models for cross-disciplinary collaboration, training, and workforce development. Key recommendations include building modular, trustworthy AI-enabled scientific software systems; enabling scientific teams to integrate AI systems into their workflows while preserving human creativity, trust, and scientific rigor; and creating innovative training pipelines that keep pace with rapid technological change. Pilot projects were identified as near-term catalysts, with initial priorities focused on hybrid AI/HPC infrastructure, cross-disciplinary collaboration and pedagogy, responsible AI guidelines, and prototyping of public-private partnerships. This report presents a vision of next-generation ecosystems for scientific computing where AI, software, hardware, and human expertise are interwoven to drive discovery, expand access, strengthen the workforce, and accelerate scientific progress.

97 MATHEMATICS AND COMPUTING↗

TEAMER - Field Demonstration of MarineSitu’s Marine Energy Monitoring Tools - CRADA 664 (Abstract)

In order to effectively monitor for marine life around marine energy devices and thus minimize the risk of collision, multiple sensors working in coordination and augmented with around-the-clock automated monitoring algorithms need to be installed in challenging high-energy tidal and wave environments. Such systems are often too expensive for widespread adoption, or lack sufficient sensors or smarts to enable around-the-clock, real-time monitoring without human involvement. MarineSitu has been working to tackle this problem by developing a low-cost, combined sonar and stereo camera sensor array with connected real-time AI-based algorithms for automatically detecting marine life in these marine energy suitable environments. In this TEAMER project with Pacific Northwest National Lab (PNNL), MarineSitu will be testing this novel sensor system for the first time in the high-energy tidal channel environment at PNNL’s Marine and Coastal Research Lab. Throughout this deployment, MarineSitu will be monitoring their system and running analytics on the sensor’s data in real-time. Meanwhile, PNNL Data Scientists and Ocean Engineers, will be evaluating the system’s effectiveness and ease of use both as a tool for plug-and-play environmental monitoring and novel environmental monitoring research. In doing so, the team will improve MarineSitu’s system and software, produce insightful data products, and develop novel visualizations and AI algorithms for combining and analyzing the data produced by systems like MarineSitu’s.

16 TIDAL AND WAVE POWER↗

TEAMER – Field Demonstration of MarineSitu’s Marine Energy Monitoring (Abstract)

In order to effectively monitor for marine life around marine energy devices and thus minimize the risk of collision, multiple sensors working in coordination and augmented with around-the-clock automated monitoring algorithms need to be installed in challenging high-energy tidal and wave environments. Such systems are often too expensive for widespread adoption, or lack sufficient sensors or smarts to enable around-the-clock, real-time monitoring without human involvement. MarineSitu has been working to tackle this problem by developing a low-cost, combined sonar and stereo camera sensor array with connected real-time AI-based algorithms for automatically detecting marine life in these marine energy suitable environments. In this TEAMER project with Pacific Northwest National Lab (PNNL), MarineSitu will be testing this novel sensor system for the first time in the high-energy tidal channel environment at PNNL’s Marine and Coastal Research Lab. Throughout this deployment, MarineSitu will be monitoring their system and running analytics on the sensor’s data in real-time. Meanwhile, PNNL Data Scientists and Ocean Engineers, will be evaluating the system’s effectiveness and ease of use both as a tool for plug-and-play environmental monitoring and novel environmental monitoring research. In doing so, the team will improve MarineSitu’s system and software, produce insightful data products, and develop novel visualizations and AI algorithms for combining and analyzing the data produced by systems like MarineSitu’s.

16 TIDAL AND WAVE POWER↗

Electron Microscopy Studies of Soft Nanomaterials

This review highlights recent efforts on applying electron microscopy (EM) to soft (including biological) nanomaterials. We will show how developments of both the hardware and software of EM have enabled new insights into the formation, assembly, and functioning (e.g., energy conversion and storage, phonon/photon modulation) of these materials by providing shape, size, phase, structural, and chemical information at the nanometer or higher spatial resolution. Specifically, we first discuss standard real-space two-dimensional imaging and analytical techniques which are offered conveniently by microscopes without special holders or advanced beam technology. The discussion is then extended to recent advancements, including visualizing three-dimensional morphology of soft nanomaterials using electron tomography and its variations, identifying local structure and strain by electron diffraction, and recording motions and transformation by in situ EM. On these advancements, we cover state-of-the-art technologies designed for overcoming the technical barriers for EM to characterize soft materials as well as representative application examples. Here, the even more recent integration of machine learning and its impacts on EM are also discussed in detail. With our perspectives of future opportunities offered at the end, we expect this review to inspire and stimulate more efforts in developing and utilizing EM-based characterization methods for soft nanomaterials at the atomic to nanometer length scales in academic research and industrial applications.

Imaging↗

Coupling Microstructural Evolution Simulations to Material Property Degradation Predictions for Plasma-Facing Materials

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500 C to 1500 C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 D/m^2-s. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗

Connect microstructure evolution to property degradation with validated simulation

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500$^o$C to 1500$^o$C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 $\frac{D}{m^2s}$. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗

dCache: The Storage System of Choice for Data-Intensive Applications

The ever-increasing volumes of data produced by modern scientific facilities like EuXFEL and LHC put significant stress on data management infrastructure operated by laboratories and research centers. The challenges to be addressed span the entire data life cycle, from ingest and efficient data analysis to long-term preservation, typically involving large tape libraries. dCache, a storage system developed in collaboration between the Deutsches Elektronen-Synchrotron (DESY), Fermi National Accelerator Laboratory, and Nordic e-Infrastructure Collaboration (NeIC), is designed to manage a large number of disk servers and to facilitate transparent data migration to and from archival storage. Its multifaceted approach offers a unified method to support a variety of scientific use cases with the same storage infrastructure, including high-throughput data ingest, data sharing over wide area networks, efficient access from HPC clusters, and long-term data preservation on tertiary storage. Initially developed for high energy physics (HEP) experiments, dCache is now used by various scientific communities, including astrophysics, biomedical research, and life sciences, each having specific requirements. This paper presents architecture, deployment strategies, performance and scalability enhancements, and recent advancements in dCache addressing the needs of scientific communities. Finally, we touch on the development and release process, ensuring the software’s high quality.

DCache↗

Thermodynamic modeling of countercurrent chemical looping reverse water gas shift process for redox material screening

The reverse water gas shift (RWGS) reaction is a key pathway for CO 2 utilization, particularly within Power-to-X process chains aimed at sustainable fuel and chemical production. Countercurrent chemical looping (CL-RWGS) using non-stoichiometric oxides can overcome equilibrium limitations of conventional RWGS reactors, enabling significantly higher CO 2 conversions. However, modeling the limiting performance of such systems is challenging due to their multiphase nature and coupled spatial and temporal variation in chemical composition. In this work, we present a discretized batch equilibrium model that simulates CL-RWGS reactors as a series of localized equilibrium exchanges between gas and solid elements. The model is numerically stable, computationally efficient, and free of kinetic source terms, making it well-suited for parametric studies and system-level integration. It is validated against established convection–diffusion models and shown to predict reasonable upper bounds on experimental results. Application of the model to a range of oxygen carrier materials identifies cerium–zirconium solid solutions, particularly Ce 0.80 Zr 0.20 O 2 , as a promising class offering superior oxygen storage characteristics compared to state-of-the-art La 0.6 Sr 0.4 FeO 3 . This framework provides a robust platform for materials screening, reactor sizing, and performance optimization in chemical looping systems. The model implementation is available as open-source software to support further research and development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comparability of Liquid Chromatography Tandem Mass Spectrometry Analysis of Dissolved Organic Matter across Laboratories

Non-targeted liquid chromatography tandem highresolution mass spectrometry (LC−MS/MS) is increasingly applied for the structure-resolved chemical analysis of dissolved organic matter (DOM). With new developments in MS instrumentation and analysis software, the approach has gained substantial momentum over the past decade. However, achieving high-quality analytical data that is reproducible and comparable across laboratories can be a bottleneck in non-targeted metabolomics and organic matter chemical analysis, especially for data reuse in repository-scale analyses. Understanding the capabilities as well as challenges of comparing LC−MS/MS data from different laboratories is necessary for inferring global trends from public data sets. To illuminate instrumentation factors that drive differences and variability, we used a standardized data analysis pipeline, including classical (CMN) and featurebased molecular networking (FBMN), to analyze data from a ring trial by 24 laboratories on identical sample sets of algal and DOM extracts that were mixed in predefined concentrations and spiked with standards. Our results showed that data sets from similar mass spectrometer types with unified instrument parameters were qualitatively comparable, resolving the same general trends and shared mass spectral features. Interlaboratory comparability was best for high-intensity features, while low-intensity features showed greater detection variability. Our analysis also highlights challenges when comparing data from instruments with different acquisition rates or operating with less standardized methods. Lastly, we provide recommendations for data integration, public data sharing, standardization, and best practices for standardized LC−MS/MS data acquisition, which will be critical for long-term time series and intercomparability of DOM chemical analyses.

DOM↗

nrelWattileExt (SkySpark Wattile Extension) [SWR-24-73]

The NREL Wattile extension, nrelWattileExt, provides an interface between SkySpark, an energy management and analytics software, and Wattile, an NREL-developed Python package for probabilistic prediction of building energy consumption. Wattile models predict discrete quantiles of the probability distribution of a target quantity (typically energy consumption) using the historical time series data from one or more predictors (typically weather data). Within SkySpark, predictions from Wattile models can be used for measurement & verification of building performance, detection of energy anomalies, and fault detection. Related to: https://github.com/NREL/Wattile

Frank, Stephen↗

Packets Design System (Packets) v2.0

A Design System is a comprehensive framework of reusable components, standards, and guidelines. Packets is the design system created by developers at ESnet to give our software suite a common look and feel, as well as speed up production time. We would like to integrate it across all our software platforms, including some that are already or are in the process of being open sourced. In order to do this, we would also need to open source a version of Packets.

Kafader, James [Lawrence Berkeley National Laborat↗

Technical Learning and Integration of Interns in Advanced Protection Lab Space: Enhancements to Testbed and Experiments to Improve Workflows for Producing Datasets

This report presents a successful technical learning integration of student interns in the Advanced Protection Laboratory space, located in the Grid Research Integration and Deployment Center (GRID-C) at the Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL). The Advanced Protection Laboratory was created for the primary goal of supporting DOE’s research projects and technical staff at ORNL. As a secondary goal, the space was used for collaborating with ORNL’s intern programs, providing support to the lab’s mentors and student interns. In 2024, three student interns spent a summer in the Advanced Protection lab space and were involved in the DarkNet Distributed Ledger Technology (DLT) project. The students had a great opportunity to gain hands-on experience with communication and protective relay equipment focused on information technology, data analytics, and cybersecurity. Experiences in the lab space with real equipment and software integration offer education and professional development for students, which is especially important because of a need in the energy industry to recruit highly skilled power and communication engineers.

42 ENGINEERING↗

Improving the Capabilities and Computational Efficiency of the RTE+RRTMGP Radiation Code (Final Report)

This report details progress on the RTE+RRTMGP radiation codes made during the period of performance. RTE+RRTMGP is a set of codes for computing radiative fluxes in planetary atmospheres. RRTMGP uses a k-distribution to provide an optical description (absorption and possibly Rayleigh optical depth) of the gaseous atmosphere, along with the relevant source functions, on a pre-determined spectral grid given temperatures, pressures, and gas concentration. RTE computes fluxes given spectrally-resolved optical descriptions and source functions. Spectrally-resolved fluxes are summarized (“reduced”) via a user extensible class. The initial release of the code and the design choices are described in Pincus et al. 2019; the codes are available on Github. Although RRTMGP was based on current (at the time) empirical spectroscopic data, RTE and RRTMGP were developed in large part to modernize software practices. The design focused on flexibility broadly interpreted: by separating code from data and allowing data to drive computation; in coupling to the host model (e.g. the coupling of clouds to radiative fluxes is user-controlled); with respect to programming languages (computational tasks are accessed via widely-compatible C interfaces); and with respect to hardware (the codes run on a range of CPU and GPU architectures). The code also puts an emphasis on modularity and clarity. RTE+RRTMGP v1.0 was released in September 20219. This award supported the evolution of the RTE+RRTMGP code base to support greater flexibility, accuracy, and efficiency.

54 ENVIRONMENTAL SCIENCES↗