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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

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↗
DOE OSTI2025

Catalytic Difunctionalization of Cyclic Dienes: Direct Entry to Novel ROMP Monomers

We developed a catalytic platform to convert simple hydrocarbon feedstocks into valuable, tunable materials by leveraging nickel-catalyzed difunctionalization of cyclic dienes to access a novel class of cyclic alkene monomers. These monomers undergo ring-opening metathesis polymerization (ROMP) to yield sequence-controlled polymers with defined stereochemistry. Through mechanistic studies and catalyst optimization, we established a scalable, gram-level synthesis for selective diarylation, and expanded the reaction scope to include arylalkylation through rationally tuning the organoboron coupling partner. The resulting polymers were systematically studied to understand how steric, electronic, and stereochemical features influence polymerization behavior and bulk material properties. Functionalized derivatives bearing sulfonated groups were explored as proton-exchange membranes, and chemical recycling pathways were developed to recover monomers from the final materials. This work bridges small-molecule catalysis and macromolecular design, enabling access to tunable, recyclable polymers from abundant hydrocarbon starting materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

PETSc/TAO Users Manual Revision 3.24

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Ionization of Free and Confined Atoms and Ions (Final Technical Report)

Over the almost 22-year duration of this theoretical research project, a great deal of progress has been made in the understanding of the ionization of free and confined atomic and molecular systems along with a recent particular emphasis upon studies of the ultrafast time-delay phenomenon in the photoemission process. Our methods have emphasized the role of many-body interactions and relativistic effects in the various processes we have studied. The advances that we have made over the course of this project have been in the areas nondipole effects in the photoionization process, inner-shell photoemission from negative atomic ions, excited state photoionization of neutral atoms and positive atomic ions, Cooper minima in quadrupole photoionization, relativistic interaction in the photoionization of atoms and negative atomic ions, photoionization of the fullerene molecule C 60 along with the photoionization of atomic and molecular systems confined in the C 60 molecule, confinement resonances in endohedral atom photoemission, interchannel coupling effects in photoionization, Wigner time delay in free and confined atoms and ions, angular effects in Wigner time delay in atomic photoionization, photoionization of superheavy atoms and the influence of core relaxation on the photoionization of atomic systems, among others. In the course of this project, we have had extensive collaboration with experimentalists where we have explained the physics of numerous measurements and pointed the way to new laboratory investigations with our calculations. We have also collaborated with a number of theorists as well. Thus, owing to these many collaborations with scientists not funded by DOE, we have leveraged the DOE support rather considerably. To illustrate the depth and breadth of the theoretical investigations, listed below are the 138 refereed and invited publications that cite DOE support. These publications detail the many contributions made over the period of this project.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Neutron Scattering in High Magnetic Fields: Community Recommendations to Seize the Moment for Scientific Breakthroughs

Oak Ridge National Laboratory (ORNL) operates the world’s two most powerful neutron sources: the High Flux Isotope Reactor (HFIR) and the Spallation Neutron Source (SNS). These form a national user facility that provides neutron scattering instruments to probe and image static and dynamic properties of materials down to the atomic scale. Because the neutron carries a magnetic moment and the energies and wavelengths of neutrons match energy and length scales associated with magnetic materials, these facilities provide unique sensitivity to magnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fuel Cell Hybrid Electric Medium Duty Trucks, Rooftop Backup Power, and Advanced Hydrogen Refueling Components

The Fuel Cell Hybrid Electric Delivery Van final project report describes the vehicle development, build, and demonstration of 15 hydrogen fuel cell hybrid electric delivery vans (FCHEDVs) sponsored, in part, by the DOE. This report provides background for the project including goals and objectives, project implementation details, technical results and lessons learned, and recommendations for relevant technologies going forward.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Exploring Large Language Model Agents in Cybersecurity: A Literature Review with Experiments

The accelerated development and integration of large language model (LLM) agents have led researchers and developers to explore their effectiveness in cybersecurity, specifically with penetration testing (pentesting). Recent research efforts have attempted to use LLM agents to automate the process of pentesting because of the cost and time requirements that are required to perform a manual review. However, not all of the tools perform as expected. This paper reviews some of the newest and most popular autonomous pentesting frameworks, highlighting the capabilities and limitations of each one with the goal of providing the components needed to successfully and effectively build an autonomous pentesting agent in the future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Microbial Design for a Developing Bioeconomy: Frontier Science for the Bioeconomy Workshop Series

The Microbial Design for a Developing Bioeconomy workshop report is one of a four-part Frontier Science for the Bioeconomy series hosted by the DOE Biological and Environmental Research program’s Biological Systems Science Division. The series defines frontiers of plant science, agriculture, synthetic biology, biobased materials, and environmental microbiome science that will unlock the promise of an innovative, resilient U.S. bioeconomy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Position Papers for Inverse Methods for Complex Systems under Uncertainty Workshop

The ability to solve inverse problems – inferring unknown parameters, structures, or states of a system from observed data – is essential for advancing scientific discovery and innovation capabilities for the DOE mission. Basic research needs and challenges are particularly acute in emerging areas such as the interactive, data-driven, modeling and simulation of digital twins; decision support for experiments at DOE scientific user facilities; and for other complex systems and workflows. Inverse problems are at the heart of understanding and controlling complex systems due to factors such as observational data with varying modalities and fidelities, inherent uncertainties in physical measurements and numerical models, and the computational demands of rapid and high-fidelity simulations. The convergence of recent scientific computing trends – scientific machine learning, artificial intelligence, and computing advances such as exascale computing – is creating unprecedented opportunities. These advancements offer the potential to revolutionize how we approach inverse problems to extract actionable insights with the required level of accuracy and computational efficiency. This workshop and the Call for Position Papers are vital steps in bringing together experts to collectively explore and identify the new computational and mathematical directions needed in inverse methods for complex systems under uncertainty.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Process Optimization and Real-Time Control of Synergistic Microalgae Cultivation and Wastewater Treatment (Final Technical Report)

The overarching goal of this work was to accelerate the commercialization of high productivity, mixed community microalgal treatment technologies for the synergistic treatment of wastewater and the production of biofuel feedstocks. This project addressed a critical barrier to the financial viability and energy efficiency of algal wastewater treatment: an inability to design and operate high-rate processes that reliably achieve target effluent qualities, areal productivities, and biochemical compositions (lipid, protein, carbohydrate content) despite fluctuations in wastewater composition, weather, and microbial communities. Key outcomes from this work include an optimized and controlled Advanced Biological Nutrient Recovery (ABNR) design as well as a suite of open-source tools that include a calibrated and validated algae process simulator in QSDsan and a novel low-cost, real-time microbial monitoring tool. These tools can be leveraged by other algal cultivation and wastewater treatment technology developers in future work.

09 BIOMASS FUELS↗
DOE OSTI2026

Ocean physical‐biogeochemical interactions in the CMIP6 and E3SM Earth System Models

The primary objectives of this project are to quantify the spatio‐temporal linkages between physical climate and ocean biogeochemical variables in the U.S. Department of Energy (DOE) Energy Exascale Earth System Model (E3SM), in CMIP6 Earth System Models (ESMs), and in historical observations, to evaluate the E3SM’s ability to reproduce the observations, and to develop a solid diagnostic package to do so. It will revolve around four hypotheses and will focus on key physical and biogeochemical processes that regulate the upper ocean carbon and oxygen cycling: water mass distribution, ventilation, and biological production.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

An In Situ Feed Monitoring System for Molten Salt Reactors with Fast Neutron Energy Spectrum Molten Salt Reactor Applications

Molten salt reactors (MSRs) are one of the six promising advanced reactor technologies selected for further research and development by the Generation IV International Forum. More than twenty MSR designs are actively being developed around the world. Several of these designs are liquid-fueled and intended for operation within the fast neutron energy spectrum.1 National regulations will require liquid-fueled MSRs to control and account for nuclear material within licensed facilities. Additionally, states with comprehensive safeguards agreements with the International Atomic Energy Agency (IAEA) are obligated to declare nuclear material quantities within facilities. In return, the IAEA Department of Safeguards independently verifies these quantities and provides assurance that the nuclear material and facility are being used only for peaceful purposes. One key distinction of liquid-fueled MSRs compared with other types of reactors is that in portions of the facility, the nuclear material is in bulk form rather than discrete items. Traditional nuclear material accounting techniques such as physical item counting and verification of serial numbers on fresh fuel assemblies do not translate directly to all process streams within liquid-fueled reactors. Liquid-fueled MSRs are typically designed with low excess reactivity. This feature provides safety benefits but also means that most MSRs require the addition of makeup fuel salt while a reactor is operational. The nuclear material in the initial fuel salt and in any makeup fuel salt must be quantified. Additionally, distinct nuclear material diversion and reactor misuse scenarios form the basis of the detection methods and monitoring systems developed for liquid-fueled MSRs. For example, the IAEA provides assurance that fuel salt containing nuclear material is not being diverted from the system, that the feed salt matches the reported actinide concentrations and uranium enrichment, and that no additional fertile material is being introduced into the system. Measurement systems currently used for nuclear material control and accounting are not directly applicable to achieving MSR safeguards goals. This paper concerns a system being designed to account for the nuclear material added to liquid-fueled MSRs and monitor for diversion and misuse scenarios related to MSR feed systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

The Role of Cooperative Interactions Among Surfaces, Solvents, and Reactive Intermediates on Catalysis at Liquid–Solid Interfaces (Final Report DE-SC0020224)

This project established quantitative links between inner‑sphere chemistry (active metal identity, coordination, and zeolite topology) and outer‑sphere organization (solvent identity, hydrogen‑bond networks, and pore condensation) that govern rates, activation barriers, and selectivities for alkene epoxidation and epoxide ring‑opening at solid–liquid and quasi‑liquid–solid interfaces. We deconvoluted contributions from covalent interactions at active sites and noncovalent, solvent‑mediated interactions within pores by pairing well‑defined metal substituted zeolites with controlled solvent environments. We then mapped those contributions onto measurable kinetics (ΔH‡, ΔS‡), adsorption thermodynamics (ITC), and in situ spectroscopy. The transferrable outcomes include a set of design rules that include the following understandings. First, tune silanol ((SiOH)x) density and pore topology to organize solvent networks that selectively stabilize transition states. Second, exploit activity‑coefficient‑normalized rates and adsorption– barrier correlations to diagnose when solvent reorganization rather than surface chemistry limits performance. Third, use partial pore condensation (e.g., acetonitrile, water but also generalizable to other solvents) to elicit liquid‑like stabilization effects even in nominally vapor‑phase reactors. Collectively, these results provide strategies to increase epoxidation rates, improve oxidant utilization (i.e., selectivities), and steer regioselectivity in zeolite‑based catalytic processes relevant to sustainable oxidation chemistry. These outcomes should be transferable to other classes of reactions that proceed in microporous materials and under confinement provided by organized solvents (e.g., electrochemical double layers).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Pose Estimation for the Inspecta Project

In this addendum report we take the lessons learned from our initial generic object pose estimation research described in (Smartt, et al., 2025) and apply it to metal cup seals, which are attached to items after an international nuclear safeguards inspection (i.e., metal cup seals may be attached to containers of spent nuclear fuel after an inspector has measured and verified the material). We have also refined our software pipeline and training techniques since the final Inspecta report and will describe that process here. The objective of this task is to allow a robot to acquire images of the engraved seal characters to confirm that the correct seal is attached to the correct container. However, the seal may be attached in any orientation and therefore the robot manipulator arm with a camera needs to align with the normal face of the seal.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2026

Summary Report from the 2025 Interfaces for Energy and the Environment Conference

The inaugural Interfaces for Energy and the Environment Conference (IEEC) took place on May 19-23, 2025, at Pacific Northwest National Laboratory (PNNL), Richland, Washington (USA). The aim of this first-of-its-kind interdisciplinary meeting was to provide a forum for participants to share the latest cutting edge experimental and computational advances in interfacial science across energy and environmental applications. The sessions below (elaborated further in the report summaries) highlighted fundamental and applied collaborative research aimed at understanding the interactions occurring at interfaces in aqueous environments, including, but not limited to, the fields of geochemistry, atmospheric chemistry, agriculture, environmental management, and catalysis. They were organized to stimulate and provide opportunities to create, renew, and deepen collaborations. The conference included activities such as oral and poster presentations, honoree mentoring session, and a team building exercise to support all career stages (detailed summaries of these activities are in the Appendices).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Mass dependence of overshooting beneath convective envelopes

State of the art stellar evolution codes [Paxton et al., 2010, Demarque et al., 2004, Weiss and Schlattl, 2008, Siess et al., 2013, Christensen-Dalsgaard, 2008] evoke a diffusive process to model convective overshooting. The diffusion coefficient [Freytag et al., 1996, Pratt et al., 2017] used in the model can be set to change with the classification of the convective zone as non-burning, H-burning, He-burning, or metal-burning. It can also be set to change at defined evolutionary points, such as the bottom of the asymptotic giant branch, or during the third dredge up [Herwig, 2000, Lugaro et al., 2003]. Aside from these abrupt changes, the diffusion coefficient is typically locked to a percentage of the pressure scale height measured at the convective boundary. However, there is no theoretical reason for convective overshooting, or indeed other convective properties, to change in the same way that the pressure scale height changes as a star evolves.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

PETSc/TAO Users Manual Revision 3.25

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗