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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Simulations of vortex generators

We are interested in the study, via direct numerical simulations, of active vortex generators. Vortex generators may be used to modify the inner part of the boundary layer or to control separation thus enhancing the performance and maneuverability of aerodynamic configurations. We consider generators that consist of a surface cavity elongated in the stream direction and partially covered with a moving lid that at rest lies flush with the boundary. Streamwise vorticity is generated and ejected due to the oscillatory motion of the lid. The present simulations complement relevant experimental investigations of active vortex generators at NASA Ames and Stanford University (Saddoughi, 1994, and Jacobson and Reynolds, 1993). Jacobson and Reynolds (1993) used a piezoelectric device in water, allowing for small amplitude high frequency oscillations. They placed the lid asymmetrically on the cavity and observed a strong outward velocity at the small gap of the cavity. Saddoughi used a larger mechanically driven device in air to investigate this flow and he observed a jet emerging from the wide gap of the configuration, contrary to the findings of Jacobson and Reynolds. Our task is to simulate the flows generated by these devices and to conduct a parametric study that would help us elucidate the physical mechanisms present in the flow. Conventional computational schemes encounter difficulties when simulating flows around complex configurations undergoing arbitrary motions. Here we present a formulation that achieves this task on a purely Lagrangian frame by extending the formulation presented by Koumoutsakos, Leonard and Pepin (1994). The viscous effects are taken into account by modifying the strength of the particles, whereas fast multipole schemes employing hundreds of thousands of particles allow for high resolution simulations. The results of the present simulations would help us assess some of the effects of three-dimensionality in experiments and investigate the role of two-dimensional vortex generation due to an oscillating lid.

Koumoutsakos, P.↗
DOE OSTI2025

Harnessing emergent multiple scattering resonances in a photonic glass structure for photoelectrochemical energy conversion

Light trapping nanostructures are often necessary to improve carrier collection yields in semiconductor photoelectrodes with intrinsically poor electron transport. Photonic crystal templates can generate tailorable light trapping via periodic and precise nanostructure, though this is not a scalable strategy for photoelectrochemical (PEC) applications. It is therefore critical to identify alternative mechanisms for light trapping that tolerate disorder. Light trapping in disordered media is generated by the diffusive transport caused by multiple scattering. In some cases, multiple scattering can generate resonances that resemble those observed in photonic crystals. While resonant multiple scattering is a disorder tolerant light trapping mechanism, it is unclear if the effect is sufficiently adaptable, or even useful, for PEC applications. Here, we describe a photonic omission glass, a nanostructure that can controllably induce resonances in multiple scattering transport. We characterized the emergence of these resonances after coating a disordered SiO 2 colloidal structure with a layer of TiO 2 , which functions both as dielectric contrast and as a light absorbing semiconductor. We show in finite element simulations and spectroscopic characterization that the resonant multiple scattering effect improves light trapping near the interface between the structure and the bulk electrolyte. This effect, coupled with the increased electrochemically active surface area, results in a hierarchically structured TiO 2 photoanode with orders of magnitude higher photocurrents compared to an equivalent planar photoanode for PEC reactions such as alkaline water oxidation. We show that controlling this resonant multiple scattering effect can be advantageous for improving PEC energy conversion in disordered photoelectrodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2024

Experimentally Modeling the Emergence of Prebiotically Plausible Phospholipid Vesicles

The prebiotic emergence of protocells is an important part of any origins of life scenario. Although fatty-acid-based vesicles are well studied, how they transitioned to phospholipid vesicles is uncertain. Herein, we show that cyclic-phospholipids formed from fatty acids and glycerol could have played a role by generating a heterogeneous library of vesicles with diverse morphologies and tolerance to a range of metal ions, temperature, and pH. The cyclic phosphate moiety facilitates the natural emergence of vesicles composed of diacyl-phospholipids to become part of the chemical evolutionary process. Competing emergent properties of the various systems (facilitated by additives) could have led to an early preference of the sn-1,2-acyl-substitution on the glycerol backbone coincidental with extant biology. Thus, cyclic-phospholipids could have played a significant role not only in early prebiotic protocellular chemistry but also in facilitating the chemical evolution of protocells from the structurally simple to the functionally more complex.

Sunil Pulletikurti↗
DOE OSTI2022

Quantum machine learning for chemistry and physics

Machine learning (ML) has emerged as a formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In recent years, it is safe to conclude that ML and its close cousin, deep learning (DL), have ushered in unprecedented developments in all areas of physical sciences, especially chemistry. Not only classical variants of ML, even those trainable on near-term quantum hardwares have been developed with promising outcomes. Such algorithms have revolutionized materials design and performance of photovoltaics, electronic structure calculations of ground and excited states of correlated matter, computation of force-fields and potential energy surfaces informing chemical reaction dynamics, reactivity inspired rational strategies of drug designing and even classification of phases of matter with accurate identification of emergent criticality. In this review we shall explicate a subset of such topics and delineate the contributions made by both classical and quantum computing enhanced machine learning algorithms over the past few years. We shall not only present a brief overview of the well-known techniques but also highlight their learning strategies using statistical physical insight. The objective of the review is not only to foster exposition of the aforesaid techniques but also to empower and promote cross-pollination among future research in all areas of chemistry which can benefit from ML and in turn can potentially accelerate the growth of such algorithms.

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

Epitaxy of Emerging Materials and Advanced Heterostructures for Microelectronics and Quantum Sciences

Abstract Epitaxy, a process to prepare crystalline materials in nanostructures and thin films, is the core technology for preparing high‐quality materials as a key enabler of next‐generation microelectronics and quantum information system. Progress in epitaxy has been expanding the choice of materials and their heterostructures beyond the combinations limited by materials compatibility. However, the improvement of material quality, physical implementation of materials with unique properties, and integration of incommensurate materials in an architecture have been the challenging issues. Emerging materials, including 2D materials and quantum materials, have opened opportunities to study epitaxy mechanisms and realize various functional devices. Acceleration of discovery and progress in epitaxy research should be accomplished by “understanding of epitaxy under various circumstances at multiple length scales” and “integration of experiments and models.” In the perspective, a basic summary of the status of epitaxially grown materials, the challenges in epitaxy research, and integration of modeling epitaxy and ultimate control of the epitaxy process with advanced characterization techniques are discussed.

Materials Science↗
DOE OSTI2022

Photo- and Electrocouplings of Nucleon Resonances

Advances in the exploration of the spectrum and structure of the excited states of the nucleon from experiments with electromagnetic probes on proton targets are presented here. Impressive progress has been achieved in the studies of exclusive meson photoproduction in experiments with continuous electron beams and with detectors of almost 4π acceptance. The high-quality data, coupled with the advances in the amplitude analyses of exclusive photo- and hadroproduction data, allow for the observation of several long-awaited new baryon states known previously as the “missing” resonances. Studies of exclusive meson electroproduction in the resonance region with the CLAS detector at JLab have provided the dominant part of the available world information on exclusive meson electroproduction observables. These data offer unique information on the structure of most well-established excited nucleon states in the mass region up to 1.8 GeV in terms of the evolution of their electroexcitation amplitudes with momentum transfer of the virtual photon. We discuss the impact of these results on the insight into the strong interaction dynamics that underlie the generation of the full spectrum of nucleon resonances of distinctively different structure. These results shed light on the emergence of hadron mass, which is one of the most important and still open problems in the Standard Model. The extension of the nucleon resonance stud

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Origin of Chirality Induced Spin Selectivity in Photoinduced Electron Transfer

Here we propose a mechanism by which spin-polarization can be generated dynamically in chiral molecular systems undergoing photoinduced electron transfer. The proposed mechanism explains how spin-polarization emerges in systems where charge transport is dominated by incoherent hopping, mediated by spin-orbit and electronic exchange couplings through an intermediate charge transfer state. We derive a simple expression for the spin-polarization that predicts a nonmonotonic temperature dependence, consistent with recent experiments, and a maximum spin-polarization that is independent of the magnitude of the spin-orbit coupling. We validate this theory using approximate quantum master equations and the numerically exact hierarchical equations of motion. The proposed mechanism of chirality induced spin selectivity should apply to many chiral systems, and the ideas presented here have implications for the study of spin transport at temperatures relevant to biology and provide simple principles for the molecular control of spins in fluctuating environments.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Optimization of transformer ratio and beam loading in a plasma wakefield accelerator with a structure-exploiting algorithm

Plasma-based acceleration has emerged as a promising candidate as an accelerator technology for a future linear collider or a next-generation light source. We consider the plasma wakefield accelerator (PWFA) concept where a plasma wave wake is excited by a particle beam and a trailing beam surfs on the wake. For a linear collider, the energy transfer efficiency from the drive beam to the wake and from the wake to the trailing beam must be large, while the emittance and energy spread of the trailing bunch must be preserved. One way to simultaneously achieve this when accelerating electrons is to use longitudinally shaped bunches and nonlinear wakes. In the linear regime, there is an analytical formalism to obtain the optimal shapes. In the nonlinear regime, however, the optimal shape of the driver to maximize the energy transfer efficiency cannot be precisely obtained because currently no theory describes the wake structure and excitation process for all degrees of nonlinearity. In addition, the ion channel radius is not well defined at the front of the wake where the plasma electrons are not fully blown out by the drive beam. We present results using a novel optimization method to effectively determine a current profile for the drive and trailing beam in PWFA that provides low energy spread, low emittance, and high acceleration efficiency. We parameterize the longitudinal beam current profile as a piecewise-linear function and define optimization objectives. For the trailing beam, the algorithm converges quickly to a nearly inverse trapezoidal trailing beam current profile similar to that predicted by the ultrarelativistic limit of the nonlinear wakefield theory. For the drive beam, the beam profile found by the optimization in the nonlinear regime that maximizes the transformer ratio also resembles that predicted by linear theory. Furthermore, the current profiles found from the optimization method provide higher transformer ratios compared with the linear ramp predicted by the relativistic limit of the nonlinear theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Regeneration of critical-sized defects, in a goat model, using a dextrin-based hydrogel associated with granular synthetic bone substitute

Abstract The development of injectable bone substitutes (IBS) have obtained great importance in the bone regeneration field, as a strategy to reach hardly accessible defects using minimally invasive techniques and able to fit to irregular topographies. In this scenario, the association of injectable hydrogels and bone graft granules is emerging as a well-established trend. Particularly, in situ forming hydrogels have arisen as a new IBS generation. An in situ forming and injectable dextrin-based hydrogel (HG) was developed, aiming to act as a carrier of granular bone substitutes and bioactive agents. In this work, the HG was associated to a granular bone substitute (Bonelike®) and implanted in goat critical-sized calvarial defects (14 mm) for 3, 6 and 12 weeks. The results showed that HG improved the handling properties of the Bonelike® granules and did not affect its osteoconductive features, neither impairing the bone regeneration process. Human multipotent mesenchymal stromal cells from the umbilical cord, extracellular matrix hydrolysates and the pro-angiogenic peptide LLKKK18 were also combined with the IBS. These bioactive agents did not enhance the new bone formation significantly under the conditions tested, according to micro-computed tomography and histological analysis.

Pereira, Isabel↗
DOE OSTI2020

Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights into enzyme mechanism and drug design

The emergence of the novel coronavirus SARS-CoV-2 has resulted in a worldwide pandemic not seen in generations. Creating treatments and vaccines to battle COVID-19, the disease caused by the virus, is of paramount importance in order to stop its spread and save lives. The viral main protease, 3CL M pro , is indispensable for the replication of SARS-CoV-2 and is therefore an important target for the design of specific protease inhibitors. Detailed knowledge of the structure and function of 3CL M pro is crucial to guide structure-aided and computational drug-design efforts. Here, the oxidation and reactivity of the cysteine residues of the protease are reported using room-temperature X-ray crystallography, revealing that the catalytic Cys145 can be trapped in the peroxysulfenic acid oxidation state at physiological pH, while the other surface cysteines remain reduced. Only Cys145 and Cys156 react with the alkylating agent N -ethylmaleimide. It is suggested that the zwitterionic Cys145–His45 catalytic dyad is the reactive species that initiates catalysis, rather than Cys145-to-His41 proton transfer via the general acid–base mechanism upon substrate binding. The structures also provide insight into the design of improved 3CL M pro inhibitors.

3CL Mpro↗
DOE OSTI2024

Grid Integration of Renewable Energy and Energy Storage

Grid integration of renewable energy and energy storage requires forward-looking planning process, and increased emphasizes on reliability, resilience, and equity. Power-electronics based energy generation including solar, wind, distributed energy resources (DERs), and various types of grid-tied energy storage and emerging loads, are reshaping grid operator's understanding on interconnection level performance and responses. This paper will present the ongoing work at PNNL related to power electronics R&D, energy modeling and analysis, and a wide spectrum of grid stability studies and technologies in support of grid integration of renewable energy and energy storage.

Power Electronics, grid integration of renewable e↗
DOE OSTI2023

Safety-Related Instrumentation and Control Upgrade Pilot Project: NUREG- 0711 Process Development, Planning and Analysis Activities, and Lessons Learned

Constellation Energy and the United States Department of Energy (DOE) have established a public/private partnership to implement a pilot digital upgrade to replace legacy analog, safety-related reactor protection and emergency safety feature actuation systems (RPS/ESFAS) with modern digital systems. This effort is occurring at Constellation’s Limerick Generating Station. This project is being performed in accordance with industry processes that have been adapted to better support digital upgrades. These processes include IP-ENG-001, Standard Design Process, NISP-EN-04, Standard Digital Engineering Process and Electric Power Research Institute Report 3002011816, Digital Engineering Guide. The Light Water Reactor Sustainability (LWRS) Program at the Idaho National Laboratory (INL) has been supporting this effort. Latest INL HFE efforts in support of this project have focused on definition and implementation of the Human Factors Engineering (HFE) Program in support of Constellation design and related licensing efforts. This paper presents the development execution of the HFE Program through completion of the Planning and Analysis Phase as defined by NUREG-0711 as well as HFE lessons learned.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

PR100: Puerto Rico Grid Resilience and Transition to 100% Renewable Energy [Slides]

Puerto Rico has committed to meeting its electricity needs with 100% renewable energy by 2050. The PR100: Puerto Rico Grid Resilience and Transition to 100% Renewable Energy study, led by the National Renewable Energy Laboratory (NREL), will leverage world-class expertise, cross-sector modeling capabilities, and community engagement to generate feasible pathways to affordable and reliable electricity across the archipelago. PR100 is being funded by the Federal Emergency Management Agency through an interagency agreement with DOE's Office of Electricity to support recovery efforts in the island's energy sector leveraging the expertise and capabilities of the National Laboratories including Argonne, Lawrence Berkeley, NREL, Oak Ridge, Pacific Northwest, and Sandia. The public is invited to this virtual launch event to learn more about the scope and benefits of the study and opportunities for engagement. Welcoming remarks will be provided by Jennifer M. Granholm, Secretary of the U.S. Department of Energy; Martin Keller, Director of the National Renewable Energy Laboratory; and Deanne Criswell, Administrator of the Federal Emergency Management Agency.

100% renewable energy↗
DOE OSTI2020

Powering the Future: Fusion & Plasmas

This report provides a decade-long vision for the field of fusion energy and plasma science and presents a path to a promising future of new scientific discoveries, industrial applications, and, ultimately, the delivery of fusion energy. We identify critical areas for research and development and prioritize investments to maximize impact. The research community worked for more than a year to develop a wealth of creative ideas designed to accelerate fusion energy and advance plasma science. The effort culminated in the consensus Community Planning Process report. Our work is based heavily on that report, and we extend our sincere gratitude to our colleagues for their efforts. Following the research community’s lead, we worked through consensus to generate this report. Many ideas were heard and were thoughtfully deliberated until a shared view on each issue emerged. This process allowed us to discuss and appreciate our different points of view and come to consensus language. Ultimately, we speak with one voice in conveying a vision for a vibrant program that will bring significant benefit to society.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Alternative Pozzolans for Replacement of Fly Ash in Grout: Literature Review for Continuous Improvement of Cement Waste Forms

The Department of Energy (DOE) is currently responsible for treating radioactive and mixed waste, performing environmental restoration, and closing contaminated tanks and facilities resulting from nuclear weapons production during the Cold War. Cementitious reagents are the most widely used materials for (1) chemically stabilizing and encapsulating radionuclides and hazardous metals and (2) solidifying radioactive wastewater. Cementitious grouts and flowable concretes are also the most widely used materials for tank and facility closures and are used extensively for physical as well as chemical stabilization in environmental restoration projects. Ambient temperature radioactive waste cementation is a widely used technology for producing waste forms for final disposal. The current practice of designing and testing waste forms is based on a mid to late 20th century technology approach (i.e., materials, characterization, and test methods) for generating parameters for risk assessments. DOE technology development is needed to address both current, long-term, and emerging issues in this area as new waste streams come online and as regulations, performance knowledge, and risk assessment methodology continue to evolve. Consequently, the use of cementation as a means of treating chemically challenging radioactive liquid waste streams and reactive debris requires an enduring effort.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Fast, Controllable, and Modular Solid-State Circuit Breaker Design for Battery Management Systems

Electric power grid is experiencing a growing number of distributed and inertia-free generation resources. To facilitate the growing generation and load demands, and ensure stable operation, energy storage systems, especially behind-themeter-storage (BTMS), have emerged as a potential candidate. BTMS plays a vital role in the grid storage sector and supports high power charging for EVs. However, the potential of thermal runaway and associated safety concerns in the batteries can hamper their widespread adoption. In this work, we provide a solution for a fast and controllable discharge of a cell that was identified as a stressful/faulty, in the battery pack, and fast circuit breaking leveraging the Solid-State Circuit Breaker (SSCB) technology which provides active control over the cell connection as opposed to conventional passive solutions. Testing on the simulation platform successfully validated the concept, demonstrating its efficacy. Controlled discharge testing with 20Ah LiFePO4 Lithium Iron Phosphate (LFP) cells from 1C-10C current rate on the hardware prototype corroborated simulation results, demonstrating design feasibility and providing essential data for its performance and thermal characteristics, while also revealing limitations that inform areas for further optimization.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

JUMP Into STEM 2018-2025: Challenge Highlights and Implementation Guidance

Building sciences and technology directly impact human health, productivity, and resource consumption (e.g., energy and critical minerals). Addressing emerging challenges in this field requires skilled building science professionals. JUMP into STEM sought to inspire the next generation of building scientists through a real-world competition that introduced participants to the field and connected them with national laboratory and industry professionals. This report highlights select challenges from past competitions which are tailored for academic and industry professionals who aim to develop or recruit multidisciplinary talent. It also includes additional guidance to support the effective replication of these challenges.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Ecobuoys for Scalable Oceanography

An approach to scalable surface-drifting buoys is needed to enable the high spatial and temporal resolution of oceanographic data that the science and meteorological communities are asking for. With the number of active buoys predicted to increase by a factor of 100 or more, the impact on the environment becomes even more important. Here, we present a pathway to a scalable and sustainable generation of buoys. We identify the main criteria to be used when developing such buoys to be low cost, with reliable data and neutral or even positive environmental impact. For each buoy subsystem—hull, electronics, energy generation and storage, sensors, and communication system—cutting-edge technological solutions are presented, many of them from emerging research in marine or other disciplines. We then assess the potential solutions against the design criteria and plot a path toward small, environmentally friendly, low-cost, and low-power buoys.

54 ENVIRONMENTAL SCIENCES↗