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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 163 records · Page 9

All sources NASA NTRS DOE OSTI

DOE OSTI2015

A Study of Strain Rate Effects for Turbulent Premixed Flames with Application to LES of a Gas Turbine Combustor Model

Large-scale strain rate field, a resolved quantity which is easily computable in large-eddy simulations (LES), could have profound effects on the premixed flame properties by altering the turbulent flame speed and inducing local extinction. The role of the resolved strain rate has been investigated in a posterior LES study of GE lean premixed dry low NOx emissions LM6000 gas turbine combustor model. A novel approach which is based on the coupling of the lineareddy model with a one-dimensional counter-flow solver has been applied to obtain the parameterizations of the resolved premixed flame properties in terms of the reactive progress variable, the local strain rate measure, and local Reynolds and Karlovitz numbers. The strain rate effects have been analyzed by comparing LES statistics for several models of the turbulent flame speed, i.e, with and without accounting for the local strain rate effects, with available experimental data. The sensitivity of the simulation results to the inflow velocity conditions as well as the grid resolution have been also studied. Overall, the results suggest the necessity to represent the strain rate effects accurately in order to improve LES modeling of the turbulent flame speed.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2016

Biochemical and biophysical understanding of metal ion selectivity of DNAzymes

This review summarizes research on the metal-binding properties of catalytic DNAzymes, towards the goal of understanding the structural properties leading to metal ion specificity. Progress made and insight gained from a range of biochemical and biophysical techniques are covered, and promising directions for future investigations are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Structure-Guided Lead Optimization of Triazolopyrimidine-Ring Substituents Identifies Potent Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors with Clinical Candidate Potential

Drug therapy is the mainstay of antimalarial therapy, yet current drugs are threatened by the development of resistance. In an effort to identify new potential antimalarials, we have undertaken a lead optimization program around our previously identified triazolopyrimidine-based series of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) inhibitors. The X-ray structure of PfDHODH was used to inform the medicinal chemistry program allowing the identification of a potent and selective inhibitor (DSM265) that acts through DHODH inhibition to kill both sensitive and drug resistant strains of the parasite. This compound has similar potency to chloroquine in the humanized SCID mouse P. falciparum model, can be synthesized by a simple route, and rodent pharmacokinetic studies demonstrated it has excellent oral bioavailability, a long half-life and low clearance. These studies have identified the first candidate in the triazolopyrimidine series to meet previously established progression criteria for efficacy and ADME properties, justifying further development of this compound toward clinical candidate status.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Spin-polarized current injection induced magnetic reconstruction at oxide interface

Electrical manipulation of magnetism presents a promising way towards using the spin degree of freedom in very fast, low-power electronic devices. Though there has been tremendous progress in electrical control of magnetic properties using ferromagnetic (FM) nanostructures, an opportunity of manipulating antiferromagnetic (AFM) states should offer another route for creating a broad range of new enabling technologies. Here we selectively probe the interface magnetization of SrTiO 3 /La 0.5 Ca 0.5 MnO 3 /La 0.7 Sr 0.3 MnO 3 heterojunctions and discover a new spin-polarized current injection induced interface magnetoelectric (ME) effect. The accumulation of majority spins at the interface causes a sudden, reversible transition of the spin alignment of interfacial Mn ions from AFM to FM exchange-coupled, while the injection of minority electron spins alters the interface magnetization from C-type to A-type AFM state. In contrast, the bulk magnetization remains unchanged. We attribute the current-induced interface ME effect to modulations of the strong double-exchange interaction between conducting electron spins and local magnetic moments. As a result, the effect is robust and may serve as a viable route for electronic and spintronic applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Modeling electric charge distribution on insulator under electron bombardment: Case of rectangular surface implantation

Despite progress in the study of dielectric properties and the formation of secondary electrons images and especially in the understanding of their mirror curve shape, since the first models for mirror equation were developed, an exact quantitative prediction of the mirror curve for most materials has remained an unsolved problem. In this paper, recent development in the characterization of charge trapping ability of insulators using the scanning electron microscope mirror method (SEMMM) is reviewed. All this work has resulted in unprecedented insights into the early stage of dielectric study and it is also relevant for a deeper understanding of this anomalous effect (mirror effect) as well as for discussion of the factors affecting it. So the dependency of elliptic mirror and the anisotropic effect in the trapping phenomena of charge is highlighted.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Ferroelectric materials toward next-generation electromechanical technologies

Ferroelectric materials have been widely used in various electromechanical devices, from ultrasonic transducers and actuators to mechanical energy harvesters. The key performance metrics of these devices, such as sensitivity, efficiency, and bandwidth of ultrasonic transducers, are largely determined by the piezoelectric properties. This Review highlights recent research progress in improving the piezoelectricity of ferroelectric materials and offers potential strategies for further enhancement to meet the ever-increasing demands for high-performance piezoelectric devices and systems. Here, it provides insights into the future development of ferroelectrics to address the increasing demands of emerging applications, including photoacoustic imaging and piezoelectric fans and motors in integrated circuit–enabled electronic devices. Additionally, it emphasizes the need to consider environmental impacts across the entire life cycle of ferroelectrics, from sourcing and manufacturing to usage and disposal.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Two lectures on Yang-Lee edge singularity and analytic structure of QCD equation of state

These lecture notes, prepared for the 2024 XQCD PhD, provide an introduction to the analytic structure of an equation of state near a second-order phase transition and its most prominent landmark: the Yang-Lee edge singularity. In addition to discussing general properties, the notes review recent theoretical progress in locating the QCD critical point by tracking the trajectory of the Yang-Lee edge singularity.

Skokov, Vladimir (ORCID:0000000176191796)↗

DOE OSTI2017

Phenomenology and Astrophysics of Gravitationally-Bound Condensates of Axion-Like Particles

Light, spin-0 particles are ubiquitous in theories of physics beyond the Standard Model, and many of these make good candidates for the identity of dark matter. One very well-motivated candidate of this type is the axion. Due to their small mass and adherence to Bose statistics, axions can coalesce into heavy, gravitationally-bound condensates known as boson stars, also known as axion stars (in particular). In this work, we outline our recent progress in attempts to determine the properties of axion stars. We begin with a brief overview of the Standard Model, axions, and bosonic condensates in general. Then, in the context of axion stars, we will present our recent work, which includes: numerical estimates of the macroscopic properties (mass, radius, and particle number) of gravitationally stable axion stars; a calculation of their decay lifetime through number-changing interactions; an analysis of the gravitational collapse process for very heavy states; and an investigation of the implications of axion stars as dark matter. The basic conclusions of our work are that weakly-bound axion stars are only stable up to some calculable maximum mass, whereas states with larger masses collapse to a small radius, but do not form black holes. During collapse, a rapidly increasing binding energy implies a fast rate of decay to relativistic particles, giving rise to a Bosenova. Axion stars that are otherwise stable could be caused to collapse either by accretion of free particles to masses above the maximum, or through astrophysical collisions; in the latter case, we estimate the rate of collisions and the parameter space relevant to induced collapse.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Developing a Coal to Products Technology Portfolio

At Ramaco Carbon we are working to bring into existence a new carbon economy with the mottos “coal is too valuable to burn” and “no molecule left behind.” Our research focus is using coal (carbon ore) as a feedstock for a variety of high-value carbon products. We have developed a process and manufacturing technology portfolio including carbon fiber, porous carbons, nano-structured carbons (bulk graphene), building products, monolayer graphene, and rare earth elements (REEs). A review of these product lines, the associated processes, and economics will provide insight into the value of carbon ore as a feedstock for high-value and specialty products. We will present our current progress in manufacturing and tailoring the properties of porous carbons and nano-structured carbon to enhance existing products and produce novel products. Included is a discussion of the properties of carbon fiber derived from direct liquefaction of sub-bituminous coal, and from pitches produced by pyrolysis and solvation by supercritical CO2. New processes for converting carbon ore into structural building materials and monolayer graphene and the evaluation of REE deposits in a Powder River Basin thermal coal reserve will also be described. The presentation will provide a review of our carbon ore to products technology portfolio and the economic advantages of using carbon ore as a feedstock for advanced carbon products and several associated end use applications.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Developing a Coal to Products Technology Portfolio

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Megawatt upgrade of NuMI target system

Fermilab operates the world’s highest power neutrino target system, called the Neutrinos at the Main Injector (NuMI) to provide intense neutrino flux to the NuMI Off-axis $\nu_{\mu}$ Appearance (NOvA) near and far neutrino detectors to reveal mysterious property of neutrinos. We report a progress of the NuMI beam power upgrade plan at Fermilab to transport a 1-Mega Watt (MW) proton beam to the high power neutrino target. The latest beam power record is 870 kW in Fall 2021.

Yonehara, Katsuya↗

DOE OSTI2022

Designing Secure and Resilient Cyber-Physical Systems Using Formal Models

This work-in-progress paper proposes a design methodology that addresses the complexity and heterogeneity of cyber-physical systems (CPS) while simultaneously proving resilient control logic and security properties. The design methodology involves a formal methods-based approach by translating the complex control logic and security properties of a water flow CPS into timed automata. Timed automata are a formal model that describes system behaviors and properties using mathematics-based logic languages with precision. Due to the semantics that are used in developing the formal models, verification techniques, such as theorem proving and model checking, are used to mathematically prove the specifications and security properties of the CPS. This work-in-progress paper aims to highlight the need for formalizing plant models by creating a timed automata of the physical portions of the water flow CPS. Extending the time automata with control logic, network security, and privacy control processes is investigated. The final model will be formally verified to prove the design specifications of the water flow CPS to ensure efficacy and security.

42 ENGINEERING↗

DOE OSTI2019

Controlling Nanoparticle Orientations in the Self-Assembly of ‘Patchy’ Quantum Dot-Gold Heterostructural Nanocrystals

Self-assembly of nanocrystals is a promising route for creating macroscale materials that derive function from the properties of their nanoscale building blocks. While much progress has been made assembling nanocrystals into different superlattices, controlling the relative orientations of nanocrystals in those lattices remains a challenge. Here, we combine experiments with computer simulations to study the self-assembly of patchy heterostructural nanocrystals (HNCs), consisting of near-spherical quantum dots decorated with regular arrangements of small gold satellites, into close-packed superlattices with pronounced orientational alignment of HNCs. Our simulations indicate that the orientational alignment is caused by van der Waals interactions between gold patches and is sensitive to the interparticle distance in the superlattice. We demonstrate experimentally that the degree and type of orientational alignment can be controlled by changing ligand populations on HNCs. This study provides guidance for the design and fabrication of nanocrystal superlattices with enhanced structural control.

ZHu, Hua↗

DOE OSTI2016

Pressure-Induced Bandgap Optimization in Lead-Based Perovskites with Prolonged Carrier Lifetime and Ambient Retainability

Bond length and bond angle exhibited by valence electrons is essential to the core of chemistry. Using lead-based organic–inorganic perovskite compounds as an exploratory platform, it is demonstrated that the modulation of valence electrons by compression can lead to discovery of new properties of known compounds. Yet, despite its unprecedented progress, further efficiency boost of lead-based organic–inorganic perovskite solar cells is hampered by their wider bandgap than the optimum value according to the Shockley–Queisser limit. By modulating the valence electron wavefunction with modest hydraulic pressure up to 2.1 GPa, the optimized bandgap for single-junction solar cells in lead-based perovskites, for the first time, is achieved by narrowing the bandgap of formamidinium lead triiodide (HC(NH 2 ) 2 PbI 3 ) from 1.489 to 1.337 eV. Strikingly, such bandgap narrowing is partially retained after the release of pressure to ambient, and the bandgap narrowing is also accompanied with double-prolonged carrier lifetime. With First-principles simulation, this work opens a new dimension in basic chemical understanding of structural photonics and electronics and paves an alternative pathway toward better photovoltaic materials-by-design.

14 SOLAR ENERGY↗

DOE OSTI2021

Nanoscale properties of lead halide perovskites by scanning tunneling microscopy

Since the introduction of lead halide perovskites, tremendous progress has been made regarding their stability, reproducibility and durability. However, one of the issues that remains is related to the interfacial atomic structure arrangement and structure-property relationship under optical and electrical stimuli. In this critical review, we highlight the recent progress using scanning tunneling microscopy (STM) to understand the nanoscale properties and dynamic processes occurring in these halide perovskite materials. STM is known to be a very challenging technique, which is reflected by the low number of relevant publications in the last years. These initial reports mirror the unique potential of STM to give Ångstrom-scale insight into the (opto)-electronic properties, morphology and underlying electronic structure and provide a path toward harnessing the full potential of these materials. However, care must be taken to understand the effects of the perturbations caused by STM and tailor the measurement conditions accordingly.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Topology and geometry under the nonlinear electromagnetic spotlight

For many materials, a precise knowledge of their dispersion spectra is insufficient to predict their ordered phases and physical responses. Instead, these materials are classified by the geometrical and topological properties of their wavefunctions. A key challenge is to identify and implement experiments that probe or control these quantum properties. In this Review, we describe recent progress in this direction, focusing on nonlinear electromagnetic responses that arise directly from quantum geometry and topology. Furthermore, we give an overview of the field by discussing theoretical ideas, experiments and the materials that drive them. We conclude by discussing how these techniques can be combined with device architectures to uncover, probe and ultimately control quantum phases with emergent topological and correlated properties.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Recent progress in microscale modeling of RF sheaths

The microscale properties of RF sheaths in the ion cyclotron range of frequencies (ICRF) are investigated by means of analytical theory, nonlinear fluid and particle-in-cell (PIC) code modeling. Previous work that parametrized RF sheath properties, specifically the RF sheath impedance and the rectified (DC) sheath potential, is generalized to include the effect of net DC current flow through the sheath. Analytical results are presented in the low frequency limit where the displacement current is negligible, and tested against results from a fluid numerical model. Here, it is shown that when the sheath draws DC electron current, the voltage rectification is reduced from the zero current case, and the electron admittance is increased. In separate but related work on the microscale model, selected cases have been simulated with PIC codes to validate, further illuminate and extend fluid model results and their parametrizations. Quantitative agreement in trends for voltage rectification and sheath admittance vs. RF driving voltage is found.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Toroidal resonance: Relation to pygmy mode, vortical properties, and anomalous deformation splitting

We review a recent progress in investigation of the isoscalar toroidal dipole resonance (TDR). A possible relation of the TDR and low-energy dipole excitations (also called a pygmy resonance) is analyzed. It is shown that the dipole strength in the pygmy region can be understood as a local manifestation of the collective vortical toroidalmotion at the nuclear surface. Application of the TDR as a measure of the nuclear dipole vorticity is discussed. An anomalous splitting of the TDR in deformed nuclei is inspected.

74 ATOMIC AND MOLECULAR PHYSICS↗