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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Controllable Thin‐Film Approaches for Doping and Alloying Transition Metal Dichalcogenides Monolayers

Abstract Two‐dimensional (2D) transition metal dichalcogenides (TMDs) exhibit exciting properties and versatile material chemistry that are promising for device miniaturization, energy, quantum information science, and optoelectronics. Their outstanding structural stability permits the introduction of various foreign dopants that can modulate their optical and electronic properties and induce phase transitions, thereby adding new functionalities such as magnetism, ferroelectricity, and quantum states. To accelerate their technological readiness, it is essential to develop controllable synthesis and processing techniques to precisely engineer the compositions and phases of 2D TMDs. While most reviews emphasize properties and applications of doped TMDs, here, recent progress on thin‐film synthesis and processing techniques that show excellent controllability for substitutional doping of 2D TMDs are reported. These techniques are categorized into bottom–up methods that grow doped samples on substrates directly and top–down methods that use energetic sources to implant dopants into existing 2D crystals. The doped and alloyed variants from Group VI TMDs will be at the center of technical discussions, as they are expected to play essential roles in next‐generation optoelectronic applications. Theoretical backgrounds based on first principles calculations will precede the technical discussions to help the reader understand each element's likelihood of substitutional doping and the expected impact on the material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Frontiers of Ionic Liquids in Carbon Dioxide Separation and Valorization

Ionic liquids (ILs) have emerged as highly tunable sorbents and membranes for gas separation, especially in the purification of CO 2 -containing gas streams such as air, natural gas, biogas, and syngas. Their negligible volatility, high thermal stability, and chemical versatility position them as promising alternatives to conventional amine and alkaline metal derivative-based systems, effectively addressing key challenges such as volatility, stability, and high regeneration energy. Here, this Review explores IL-derived systems for CO 2 -related gas separation across dense, porous, and supported categories. At the dense liquid level, we discuss strategies for tailoring IL properties to optimize CO 2 sorption, focusing on the correlation between IL-CO 2 interaction strength, uptake capacity, and regeneration energy. Key advancements in carbon capture, including amino-functionalized (AILs) and superbase-derived ILs (SILs), are highlighted, along with strategies such as chemical structure engineering, multiple binding site integration, alternative driving force exploration, and stability enhancement. Then, the porous liquids (PLs) scale focuses on the emerging field integrating IL properties with permanent porosity engineering, spanning ultramicropores (<5 Å) to macropores (around 100 nm). These innovations improve gas uptake capacity, accelerate transport kinetics, introduce the gating effect, and enable the coexistence of active sites with antagonistic properties within a single IL medium. At the supported IL scale, the discussion shifts to IL- and ionic pair-modified sorbents and membranes, emphasizing the modulation of cations and anions, confinement effects from porous supports, and the IL–interface interaction to enhance CO 2 separation performance, particularly in diluted gas streams. Beyond separation, this Review highlights IL-based integrated processes for CO 2 capture and conversion into value-added chemicals via thermocatalytic, electrocatalytic, and photocatalytic pathways. At each scale, advanced computational and experimental tools for IL design are also discussed, providing insights into stability enhancement, sorption efficiency, and process integration. The Review concludes by addressing existing challenges and outlining future directions for IL-driven innovations in gas separation technologies.

Qiu, Liqi [Univ. of Tennessee, Knoxville, TN (Unit↗
DOE OSTI2024

Pairing a Global Optimization Algorithm with EXAFS to Characterize Lanthanide Structure in Solution

Ensemble-average sampling of structures from ab initio molecular dynamics (AIMD) simulations can be used to predict theoretical extended X-ray absorption fine structure (EXAFS) signals that closely match experimental spectra. However, AIMD simulations are time-consuming and resource-intensive, particularly for solvated lanthanide ions, which often form multiple nonrigid geometries with high coordination numbers. Here, to accelerate the characterization of lanthanide structures in solution, we employed the Northwest Potential Energy Surface Search Engine (NWPEsSe), an adaptive-learning global optimization algorithm, to efficiently screen first-shell structures. As case studies, we examine two systems: Eu(NO 3 ) 3 dissolved in acetonitrile with a terpyridine ligand (terpyNO 2 ), and Nd(NO 3 ) 3 dissolved in acetonitrile. The theoretical spectra for structures identified by NWPEsSe were compared to both experimental and AIMD-derived EXAFS spectra. The NWPEsSe algorithm successfully identified the proper solvation structure for both Eu(NO 3 ) 3 (terpyNO 2 ) and Nd(NO 3 )(acetonitrile) 3 , with the calculated EXAFS signals closely matching the experimental spectra for the Eu-ligand complex and showing good similarity for the Nd salt; the better agreement with the ligand-containing structure is attributed to a less dynamic coordination environment due to the rigid ligand. The key advantage of the global optimization algorithm lies in its ability to sample the coordination environment across the potential energy surface and reduce the time required to identify structures from generally a month to within a week. Additionally, this approach is versatile and can be adapted to characterize main-group metal complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Energy and physical resource impacts of quantum computing merit greater attention

Quantum computing research and development is growing worldwide; yet the energy and physical resource demands of future quantum-accelerated data centres are unknown. Planning for quantum computing requires strong collaboration between research communities across engineering, physics, environmental sciences, economics, policy, and energy systems and scenario modelling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Quantum theory for 1D X-ray free electron laser

Classical 1D X-ray Free Electron Laser (X-ray FEL) theory has stood the test of time by guiding FEL design and development prior to any full-scale analysis. Future X-ray FELs and inverse-Compton sources, where photon recoil approaches an electron energy spread value, push the classical theory to its limits of applicability. After substantial efforts by the community to find what those limits are, there is no universally agreed upon quantum approach to design and development of future X-ray sources. We offer a new approach to formulate the quantum theory for 1D X-ray FELs that has an obvious connection to the classical theory, which allows for immediate transfer of knowledge between the two regimes. In conclusion, we exploit this connection in order to draw quantum mechanical conclusions about the quantum nature of electrons and generated radiation in terms of FEL variables.

42 ENGINEERING↗
DOE OSTI2024

First considerations on the supporting structures of FCC-ee booster and collider in the arc regions

In 2022, the FCC Feasibility Study management mandated a working group to analyse the best configuration of the FCC-ee tunnel in the arc regions, in view of the construction of a mock-up of the arc half-cell. One of the main and most challenging goals of the study, named FCC-ee Arc Half-Cell Mock-up Project, was to perform a preliminary investigation on the principles of supporting the Short-Straight Sections and dipoles of the half-cells, both for the booster and for the collider machines. This is an important input needed for the choice of the best configuration of the relative placement of the booster with respect to the collider. The structural stiffness, mass and stability of the supporting structures must be optimized to minimize the vibrations transmitted/transferred to the magnetic system of the accelerators by elements such as pumps, water cooling system, beam thermomechanical stresses, powering elements, etc. To perform the study, tools such as CAD software, FEM and analytical techniques were employed. This paper summarizes the preliminary design concepts and the results of the simulations performed.

Accelerator Subsystems and Technologies↗
DOE OSTI2021

Reduced Order Modeling for Accelerating Numerical Simulations (ROMANS)

SAND2021-15064 O ROMANS, or Reduced Order Modeling for Accelerating Numerical Simulations, is an open source software for accelerating numerical simulations. 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.

Martin, Shawn↗
DOE OSTI2026

Goated: goal-oriented tensor decompositions in python

SAND2026-20464O Goated performs goal-oriented tensor decompositions in Python, enabling efficient compression of multi-dimensional simulation data. It extends common tensor decomposition methods by incorporating domain-specific knowledge, such as conservation laws in physics, through a penalty term in the optimization process. This approach improves data compression and modeling accuracy across various applications, including physics simulations, by using specialized algorithms and structure-aware subroutines to accelerate solver performance. 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.

SciDAC↗
DOE OSTI2013

Characterization and Computer Modeling for Brunelleschi's Dome of Santa Maria del Fiore in Florence

In 1420 Brunelleschi began construction on the enormous dome of Santa Maria del Fiore church in Florence Italy. Of special interest was the fact that his design did not require temporary supports from below (the distance from the ground level to the dome was too high to build such scaffolding/centering). Instead he made use of the stabilizing effect of compressive hoop stresses. As the dome went up, it was always in balance since no part extended beyond the other. Thus, the compressive forces were distributed both radially from the apex of the dome, and circumferentially about the center of the dome providing a stable configuration.

Accelerator Design, Technology, and Operations↗
DOE OSTI2015

Aquantis C-Plane Ocean Current Turbine Project

The Aquantis 2.5 MW Ocean Current Generation Device technology developed by Dehlsen Associates, LLC (DA) is a derivation of wind power generating technology (a means of harnessing a slow moving fluid) adapted to the ocean environment. The Aquantis Project provides an opportunity for accelerated technological development and early commercialization, since it involves the joining of two mature disciplines: ocean engineering and wind turbine design. The Aquantis Current Plane (C-Plane) technology is an ocean current turbine designed to extract kinetic energy from a current flow. The technology is capable of achieving competitively priced, continuous, base-load, and reliable power generation from a source of renewable energy not before possible in this scale or form.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

COMSOL Simulation of Optical Whispering Gallery Mode (WGM) Resonator

We simulate whispering-gallery mode coupling in a Si$_3$N$_4$--LiNbO$_3$ waveguide--resonator system using 2D and 3D COMSOL models. Results show that the TM$_{00}$ mode couples far more efficiently than TE$_{00}$ due to weaker confinement and stronger evanescent overlap, with critical coupling reached near a 0.20~µm gap. The study highlights polarization dependence, geometric sensitivity, and birefringence as key factors shaping resonant behavior.

42 ENGINEERING↗
DOE OSTI2018

Faster, Cheaper, Better Way to Make DNA

Two graduate students at the Department of Energy’s Joint BioEnergy Institute (JBEI) based at Berkeley Lab have pioneered a new way to synthesize DNA sequences through a creative use of enzymes that promises to be faster, cheaper, and more accurate. DNA synthesis is a fundamental tool in the rapidly growing field of synthetic biology, in which organisms can be engineered to do things like decompose plastic and manufacture biofuels and medicines. This discovery could dramatically accelerate the pace of scientific discovery.

LBNL, Berkeley Lab↗
DOE OSTI2018

Faster, Cheaper, Better Way to Make DNA

Two graduate students at the Department of Energy’s Joint BioEnergy Institute (JBEI) based at Berkeley Lab have pioneered a new way to synthesize DNA sequences through a creative use of enzymes that promises to be faster, cheaper, and more accurate. DNA synthesis is a fundamental tool in the rapidly growing field of synthetic biology, in which organisms can be engineered to do things like decompose plastic and manufacture biofuels and medicines. This discovery could dramatically accelerate the pace of scientific discovery. Joint BioEnergy Institute -- https://www.jbei.org/

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Highly accelerated life testing (HALT): A review from a statistical perspective

Despite its use in one form or another for at least four decades, HALT and related techniques [e.g., highly accelerated-stress screening (HASS) and stress audits (HASA)] are not well understood within the statistical community and remain controversial. This largely reflects a conflict in motivation between engineers, testing under harsh conditions to discover and eliminate failure modes, and statisticians, taking a more cautious approach to develop quantitative estimates of parameters such as mean time between failures (MTBF). Here, this review article will clarify HALT concepts and methods and explain where it fits within the universe of methods that involve the application of accelerating factors to compress the time required to evaluate or enhance product reliability. A major distinction is between methods such as HALT, a high-stress test-analyze-fix-test iterative process directed at improving reliability by discovering and fixing weak points in a design, and quantitative accelerated life testing (QALT), whose goal is the estimation of product life for a fixed design. We discuss methods such as physics of failure that offer some hope of bridging the gap between the qualitative nature of HALT, and purely quantitative statistical methods. We present a variety of engineering applications of HALT including metal fatigue, piping and pressure vessels, structural damage, radiation damage, and rotating machinery. We also discuss potential synergies between HALT and QALT, such as rapid identification, through HALT, of failure modes requiring quantitative analysis. For further study, extensive references to the applicable literature are provided as well as an appendix that describes related methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Evaluating Probability of Containment Effectiveness at a GCS Sites using integrated assessment modeling approach with Bayesian decision Networks

Improved scientific and engineering understanding of the behavior of geologic CO2 storage together with established regulatory framework and incentive structures raise the prospects for accelerated, large-scale deployment of this greenhouse gas emissions reduction approach. Incentive structures call for the establishment of appropriate verification and accounting approaches to support claims of the integrity of a geologic storage complex and to justify taking credit for long-term storage. In this study, we present a framework for assessing the probability of containment effectiveness over the lifetime of a geologic carbon storage site (e.g., after 70 years of injection and post-injection site performance) using forward stochastic model realizations based on site characterization data and using a monitoring-informed Bayesian network based on hypothetical detectability from surface seismic surveys over the site injection and post-injection phases. The National Risk Assessment Partnership’s open-source Integrated Assessment Model (NRAP-Open-IAM) was utilized to develop an ensemble of 10,000 a priori stochastic forecasts of CO2 containment. Those simulations were used to train the Bayesian network model to estimate the prior probabilities of the CO2 leakage mass into overlying, monitorable aquifers considering the uncertainties in the reservoir properties, permeability of potentially leaky wells and the overlying aquifers. The conditional probabilities in the Bayesian network were either learned from the NRAP-Open-IAM simulations or derived from the predefined detection thresholds for the monitoring method. Observations obtained from monitoring, over time during the site operation phases were then used to generate updated posterior probabilities of containment (and any loss from containment) in the Bayesian network by propagating the prior probabilities through the conditional probabilities. We demonstrate how to construct and use the Bayesian network for verifying the long-term storage complex effectiveness informed by monitoring based on the NRAP-Open-IAM simulations previously developed for the FutureGen 2.0 site. This approach may have relevance for stake holders to demonstrate secure geologic storage, provide a defensible, probabilistic approach to claim credit for geologic storage, and to estimate the likelihood that any fraction of the claimed credit may need to be refunded to the creditor based on available monitoring information.

Bayesian network, Risk assessment, Monitoring, car↗
DOE OSTI2011

Decision Point 2 of Statement of Project Objectives (SOPO) “Recovery Act: Development of ITM Oxygen Technology for Integration with Advanced Industrial Systems”

Air Products is carrying out a scope of work under Phase 5 of the ITM Oxygen Cooperative Agreement to design, build, and operate a ceramic membrane fabrication facility (the “CerFab”) to enable production of membrane modules to supply a conceptual 2000 ton per day (TPD) ITM Oxygen facility (the “ITM Oxygen Development Facility”), and to perform supporting development tasks in materials development an engineering development toward industrial, carbon capture and sequestration applications. Air Products is executing this project under the American Recovery and Reinvestment Act (ARRA) with the objective to accelerate the adoption of ITM Oxygen technology to help meet the country’s goals for deploying clean power plants. The objective of this Topical Report is to address the requirements of Decision Point 2, which pertains to progress in Materials Development, Engineering Development, and construction of the CerFab, with an emphasis on establishing the environmental permitting required prior to the next Decision Point. In the area of Materials Development, Air Products has specified a high pressure dilatometer system which will enable measurements of material expansion of ITM ceramic compounds at very high oxygen partial pressures consistent with CCS applications. Also in this area, Ceramatec has made significant progress in developing Advanced Architecture wafers and modules by advancing in parallel with two production methods of the Advanced Architecture components and determining the appropriate equipment required to make these components at high volume in the CerFab. Work in this area continues to refine the CerFab requirements. Under Engineering Development, Air Products has developed various concepts around use of ITM in industrial applications to reduce carbon footprint though process integrations that result in less fuel requirement. Air Products also developed notions around hybrid cryogenic air separation plants with ITM Oxygen plants for scale-up test applications. Toward the CerFab, Air Products and Ceramatec have refined the manufacturing process for ceramic membrane modules and developed an equipment layout in the Tooele, Utah, facility that was leased earlier this year. Based on the refined specification, Air Products determined material flows in the CerFab facility, including emissions calculations that form the basis for seeking the various environmental permits required by the project. The permits and permitting schedule is described. Finally, the Project and Staffing statuses are summarized. Based on the considerable progress at this juncture in the program, Air Products recommends proceeding to develop detailed equipment specifications for the CerFab and to continue the development work in the other tasks, such that a complete and comprehensive assessment of project prior to construction of the CerFab can be made at the next Decision Point.

Armstrong, Phillip↗
DOE OSTI2024

Wind Energy Accomplishments and Year-End Performance Report: Fiscal Year 2024

As the largest source of clean, renewable power generation in the United States and one of the fastest growing sources of new electricity supply, wind energy will play a large role in the nation's energy future. In Fiscal Year (FY) 2024, scientists, engineers, analysts, and support professionals at the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL) worked to accelerate the pace of innovation in wind energy science and technology, advance grid systems integration, and develop sustainable solutions to deployment challenges. Much of NREL's research, development, and deployment work aligns with addressing the Grand Challenges of Wind Energy. Beginning in 2019, DOE's Wind Energy Technologies Office partnered with the International Energy Agency to identify the barriers to greater wind energy deployment and related research gaps. The world's leading wind energy scientists and engineers identified five research areas as critical to advancing wind energy deployment: wind atmospheric science, wind turbine systems, wind plants and grid, environmental co-design, and social science. In FY 2024, NREL's accomplishments helped narrow the research gaps in these critical areas. This report provides details on those accomplishments.

accomplishments↗