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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes [Structural Relaxation and Dynamics of Ionic-Neutral Block Copolymer Surfactant Complexes]

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this paper, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species and the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Light induced electron spin resonance properties of van der Waals CrX 3 (X = Cl, I) crystals

The research on layered van der Waals (vdW) magnets is rapidly progressing owing to exciting fundamental science and potential applications. In bulk crystal form, CrCl 3 is a vdW antiferromagnet with in-plane ferromagnetic ordering below 17 K, and CrI 3 is a vdW ferromagnet below 61 K. In this paper, we report on the electron spin resonance (ESR) properties of CrCl 3 and CrI 3 single crystals upon photo-excitation in the visible range. We noticed remarkable changes in the ESR spectra upon illumination. In the case of CrCl 3 , at 10 K, the ESR signal is shifted from g = 1.492 (dark) to 1.661 (light), the linewidth increased from 376 to 506 Oe, and the signal intensity is reduced by 1.5 times. Most interestingly, the observed change in the signal intensity is reversible when the light is cycled on/off. We observed almost no change in the ESR spectral parameters in the paramagnetic phase (>20 K) upon illumination. Upon photo-excitation of CrI 3 , the ESR signal intensity is reduced by 1.9 times; the g-value increased from 1.956 to 1.990; the linewidth increased from 1170 to 1260 Oe at 60 K. These findings are discussed by taking into account the skin depth, the slow relaxation mechanism, and the appearance of low-symmetry fields at the photo-generated Cr 2+ Jahn–Teller centers. Such an increase in the g-value as a result of photo-generated Cr 2+ ions is further supported by our many-body wavefunction calculations. This work has the potential to extend to monolayer vdWs magnets by combining ESR spectroscopy with optical excitation and detection.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Disruption of a key ligand-H-bond network drives dissociative properties in vamorolone for Duchenne muscular dystrophy treatment

Duchenne muscular dystrophy is a genetic disorder that shows chronic and progressive damage to skeletal and cardiac muscle leading to premature death. Antiinflammatory corticosteroids targeting the glucocorticoid receptor (GR) are the current standard of care but drive adverse side effects such as deleterious bone loss. Through subtle modification to a steroidal backbone, a recently developed drug, vamorolone, appears to preserve beneficial efficacy but with significantly reduced side effects. We use combined structural, biophysical, and biochemical approaches to show that loss of a receptor-ligand hydrogen bond drives these remarkable therapeutic effects. Moreover, vamorolone uniformly weakens coactivator associations but not corepressor associations, implicating partial agonism as the main driver of its dissociative properties. Additionally, we identify a critical and evolutionarily conserved intramolecular network connecting the ligand to the coregulator binding surface. Interruption of this allosteric network by vamorolone selectively reduces GR-driven transactivation while leaving transrepression intact. Our results establish a mechanistic understanding of how vamorolone reduces side effects, guiding the future design of partial agonists as selective GR modulators with an improved therapeutic index.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Study Magnetic Excitations in Doped Transition Metal Oxides Using Inelastic Neutron Scattering

Understanding the interplay between magnetism and superconductivity continues to be a “hot” topic in modern condensed matter physics. The discovery of high-temperature superconductivity in iron-based materials in 2008 provided an unique opportunity to compare and contrast these materials with traditional high-T c copper oxide superconductors. Neutron scattering plays an important role in determining the dynamical spin properties in these materials. This proposal is a continuation of previous DOE supported proposal. This report summarizes the final progress we have made over from May 2005 till Aug. 2013. Overall, we continue to carry out extensive neutron scattering experiments on Fe-based materials, focusing on understanding their magnetic properties. In addition, we have established a materials laboratory at UT that has allowed us to grow these superconductors. Because neutron scattering typically demands a large amount of samples, by growing these materials in our own laboratory, we can now pursuit neutron scattering experiments over the entire electronic phase diagram, focusing on regions of interests. The material synthesis laboratory at UT was established entirely with the support of DOE funding. This not only allowed us to carry out neutron scattering experiments, but also permit us to provide samples to other US/International collaborators for studying these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Controlling Structure and Properties of Vapor-Deposited Glasses of Organic Semiconductors: Recent Advances and Challenges

The past decade has seen great progress in manipulating the structure of vapor-deposited glasses of organic semiconductors. Upon varying the substrate temperature during deposition, glasses with a wide range of density and molecular orientation can be prepared from a given molecule. Here, we review recent studies that show the structure of vapor-deposited glasses can be tuned to significantly improve the external quantum efficiency and lifetime of organic light-emitting diodes (OLEDs). We highlight the ability of molecular simulations to reproduce experimentally observed structures, setting the stage for in silico design of vapor-deposited glasses in the coming decade. Finally, we identify research opportunities for improving the properties of organic semiconductors by controlling the structure of vapor-deposited glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Surface and grain boundary carbon heterogeneity in CH 3 NH 3 PbI 3 perovskites and its impact on optoelectronic properties

Rivaling state-of-the-art crystalline silicon, organic-inorganic hybrid perovskites have been intensely studied in recent years. Surface and interfacial engineering have been a focus for performance improvement. Even though significant progress has been made during the last decade in terms of the diversity and capability of perovskite-based devices, the structure-property relationship, particularly at the surface, which governs the real-world performance of these applications, is still unresolved. In the article, this issue was addressed by employing synchrotron-related experimental measurements, and a mechanism that correlates microstructure with surface chemistry was resolved. As a powerful and highly sensitive spectromicroscopy, soft x ray photoemission electron microscopy (X-PEEM) was used to probe the surface of perovskite films varying in post solvent annealing. Furthermore, static and in situ grazing incidence hard x ray diffraction (GIXD) was used to track the grain growth dynamics during the film formation process. It was found that the nature of the surfaces was dictated by the local chemistry that varied due to mass flow during the development of the microstructure. Combining optical and electronic characterizations, it was confirmed that a more homogenous chemistry, i.e., uniform chemical components and properties, along with reduced strain and grain boundary energies, yielded more defect-tolerant films. Grain boundaries were more favorable for screening carriers than those in the control film. Our findings underscore the importance of the uniformity in the surface for developing a chemistry-structure-property relationship in perovskite materials, as well as engineering local chemistry toward high-performance and stable devices.

42 ENGINEERING↗
DOE OSTI2020

Water Structure and Properties at Hydrophilic and Hydrophobic Surfaces

The properties of water on both molecular and macroscopic surfaces critically influence a wide range of physical behaviors, with applications spanning from membrane science to catalysis to protein engineering. Yet, our current understanding of water interfacing molecular and material surfaces is incomplete, in part because measurement of water structure and molecular-scale properties challenges even the most advanced experimental characterization techniques and computational approaches. This review highlights progress in the ongoing development of tools working to answer fundamental questions on the principles that govern the interactions between water and surfaces. One outstanding and critical question is what universal molecular signatures capture the hydrophobicity of different surfaces in an operationally meaningful way, since traditional macroscopic hydrophobicity measures like contact angles fail to capture even basic properties of molecular or extended surfaces with any heterogeneity at the nanometer length scale. Resolving this grand challenge will require close interactions between state-of-the-art experiments, simulations, and theory, spanning research groups and using agreed-upon model systems, to synthesize an integrated knowledge of solvation water structure, dynamics, and thermodynamics.

catalysis (heterogeneous)↗
DOE OSTI2015

Evaluation of cloud-resolving model simulations of midlatitude cirrus with ARM and A-train observations

Cirrus clouds are ubiquitous in the upper troposphere and still constitute one of the largest uncertainties in climate predictions. Our paper evaluates cloud-resolving model (CRM) and cloud system-resolving model (CSRM) simulations of a midlatitude cirrus case with comprehensive observations collected under the auspices of the Atmospheric Radiation Measurements (ARM) program and with spaceborne observations from the National Aeronautics and Space Administration A-train satellites. The CRM simulations are driven with periodic boundary conditions and ARM forcing data, whereas the CSRM simulations are driven by the ERA-Interim product. Vertical profiles of temperature, relative humidity, and wind speeds are reasonably well simulated by the CSRM and CRM, but there are remaining biases in the temperature, wind speeds, and relative humidity, which can be mitigated through nudging the model simulations toward the observed radiosonde profiles. Simulated vertical velocities are underestimated in all simulations except in the CRM simulations with grid spacings of 500 m or finer, which suggests that turbulent vertical air motions in cirrus clouds need to be parameterized in general circulation models and in CSRM simulations with horizontal grid spacings on the order of 1 km. The simulated ice water content and ice number concentrations agree with the observations in the CSRM but are underestimated in the CRM simulations. The underestimation of ice number concentrations is consistent with the overestimation of radar reflectivity in the CRM simulations and suggests that the model produces too many large ice particles especially toward the cloud base. Simulated cloud profiles are rather insensitive to perturbations in the initial conditions or the dimensionality of the model domain, but the treatment of the forcing data has a considerable effect on the outcome of the model simulations. Despite considerable progress in observations and microphysical parameterizations, simulating the microphysical, macrophysical, and radiative properties of cirrus remains challenging. Comparing model simulations with observations from multiple instruments and observational platforms is important for revealing model deficiencies and for providing rigorous benchmarks. But, there still is considerable need for reducing observational uncertainties and providing better observations especially for relative humidity and for the size distribution and chemical composition of aerosols in the upper troposphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Phase stability, physical properties and strengthening mechanisms of concentrated solid solution alloys

Here, we review recent research developments in a special class of multicomponent concentrated solid solution alloys (CSAs) – of which the recently discovered high entropy alloys (HEAs) are exemplars – that offer a new paradigm for the development of next generation structural materials. This review focuses on the role of inherent extreme chemical complexity on the phase stability, electronic, transport, and mechanical properties of this remarkable class of disordered solid solution alloys. Both experimental observations and theoretical models indicate that the phase stability of HEAs goes beyond the original conjecture that these alloys are stabilized by configurational/mixing entropy; rather, it results from competition between the homogeneously disordered phase and phase separation/intermetallic compound formation. Although the number of single-phase HEAs with equiatomic composition is limited, those that do exist often exhibit remarkable electronic, magnetic, transport, and mechanical properties. For the mechanical response, we discuss the solution strengthening mechanism which governs the strength and deformation behaviors of the CSAs, as well as the increasing evidence that low stacking fault energies (deformation twinning) plays an important role in the low temperature strength and ductility of CrMnFeCoNi related alloys. We also review the current understanding of the role of the number and type of alloy elements in determining the electronic, magnetic, and transport properties, in particular the dominant role of magnetic interactions in the properties of 3d-transition metal based alloys. Finally, we emphasize that, despite rapid progress in characterization and understanding of the phase stability and physical/mechanical responses of CSAs, there remain significant challenges to fully exploring the new paradigm that these alloys represent.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The electronic structure, crystal fields, and magnetic anisotropy in RECo 5 magnets

The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that define the physics of RECo 5 (RE = rare earth atom) materials. The magnetic moments and magnetic anisotropy of 4f atoms are obtained using several approaches, including anisotropic 4f-charge density-constrained DFT and DFT+HI methods. We also suggest the introduction of "penalty" functional for obtaining correct variational total energy in the traditional Hund's rule-constrained DFT-based techniques. The applicability and future extensions are discussed. The proposed combination of methods is potentially suitable for high-throughput computational searches of new rare-earth-containing magnetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Regulating off-centering distortion maximizes photoluminescence in halide perovskites

Abstract Metal halide perovskites possess unique atomic and electronic configurations that endow them with high defect tolerance and enable high-performance photovoltaics and optoelectronics. Perovskite light-emitting diodes have achieved an external quantum efficiency of over 20%. Despite tremendous progress, fundamental questions remain, such as how structural distortion affects the optical properties. Addressing their relationships is considerably challenging due to the scarcity of effective diagnostic tools during structural and property tuning as well as the limited tunability achievable by conventional methods. Here, using pressure and chemical methods to regulate the metal off-centering distortion, we demonstrate the giant tunability of photoluminescence (PL) in both the intensity (>20 times) and wavelength (>180 nm/GPa) in the highly distorted halide perovskites [CH3NH3GeI3, HC(NH2)2GeI3, and CsGeI3]. Using advanced in situ high-pressure probes and first-principles calculations, we quantitatively reveal a universal relationship whereby regulating the level of off-centering distortion towards 0.2 leads to the best PL performance in the halide perovskites. By applying this principle, intense PL can still be induced by substituting CH3NH3+ with Cs+ to control the distortion in (CH3NH3)1-xCsxGeI3, where the chemical substitution plays a similar role as external pressure. The compression of a fully substituted sample of CsGeI3 further tunes the distortion to the optimal value at 0.7 GPa, which maximizes the emission with a 10-fold enhancement. This work not only demonstrates a quantitative relationship between structural distortion and PL property of the halide perovskites but also illustrates the use of knowledge gained from high-pressure research to achieve the desired properties by ambient methods.

halide perovskites↗
DOE OSTI2015

Ultra-secure RF Tags for Safeguards and Security - SBIR Phase II Final Report

This is the Final Report for the DOE Phase II SBIR project “Ultra-secure RF Tags for Safeguards and Security.” The topics covered herein include technical progress made, progress against the planned milestones and deliverables, project outcomes (results, collaborations, intellectual property, etc.), and a discussion on future expectations of deployment and impacts of the results of this work. In brief, all planned work for the project was successfully completed, on or ahead of schedule and on budget. The major accomplishment was the successful development of a very advanced passive ultra-secure RFID tag system with combined security features unmatched by any commercially available ones. These tags have high-level dynamic encrypted authentication, a novel tamper-proofing mechanism, system software including graphical user interfaces and networking, and integration with a fiber-optic seal mechanism. This is all accomplished passively (with no battery) by incorporating sophisticated hardware in the tag which harvests the energy from the RFID readers that are interrogating the tag. Based on initial feedback (and deployments) at DOE’s Lawrence Livermore National Laboratory (LLNL), it is anticipated these tags and their offspring will meet DOE and international community needs for highly secure RFID systems. Beyond the accomplishment of those original objectives for the ultra-secure RF tags, major new spin-off thrusts from the original work were identified and successfully pursued with the cognizance of the DOE sponsor office. In particular, new classes of less sophisticated RFID tags were developed whose lineage derives from the core R&D thrusts of this SBIR. These RF “tag variants” have some, but not necessarily all, of the advanced characteristics described above and can therefore be less expensive and meet far wider markets. With customer pull from the DOE and its national laboratories, new RFID tags and systems (including custom readers and software) for government needs in asset management and tracking were developed. These were tested at a national laboratory and other government facilities, and resulted in immediate procurement actions by the government and deployment of these new systems. Thus, commercialization of the results of this Phase II DOE SBIR was already underway before the end of the SBIR itself. More importantly, operations involving asset management at selected DoE and government sites are already being impacted favorably and could have much broader impacts in the near future.

42 ENGINEERING↗
DOE OSTI2016

Transverse beam dynamics in non-linear Fixed Field Alternating Gradient accelerators

In this paper, we present some aspects of the transverse beam dynamics in Fixed Field Ring Accelerators (FFRA): we start from the basic principles in order to derive the linearized transverse particle equations of motion for FFRA, essentially FFAGs and cyclotrons are considered here. This is a simple extension of a previous work valid for linear lattices that we generalized by including the bending terms to ensure its correctness for FFAG lattice. The space charge term (contribution of the internal coulombian forces of the beam) is contained as well, although it is not discussed here. The emphasis is on the scaling FFAG type: a collaboration work is undertaken in view of better understanding the properties of the 150 MeV scaling FFAG at KURRI in Japan, and progress towards high intensity operation. Some results of the benchmarking work between different codes are presented. Analysis of certain type of field imperfections revealed some interesting features about this machine that explain some of the experimental results and generalize the concept of a scaling FFAG to a non-scaling one for which the tune variations obey a well-defined law.

43 PARTICLE ACCELERATORS↗
NASA NTRS1985

Light-induced effects-impacts to module performance measurements and reliability testing: An overview

The stability of solar cells is a key factor in determining the reliability of photovoltaic modules and is of great interest in the case of solar cells having a new technology which has not yet been fully developed. In particular this question arises with hydrogenated amorphous silicon (a-Si) solar cells because a-Si exhibits reversible light induced changes in its electronic properties, commonly referred to as the Staebler-Wronski effect (SWE). Continuous progress is being made in the peak conversion efficiencies of a-Si solar cells and efficiencies in excess of 11% have been achieved. However, stability is still a problem. ARCO Solar reports results on solar cells which, after over a year's exposure to sunlight, under open circuit conditions, still have about 7% conversion efficiency. Other results show a region of fast degradation for about a month, after which the degradation diminishes rapidly.

Wronski, C. R.↗
NASA NTRS1986

Adhesion and wear resistance of materials

Recent studies into the nature of bonding at the interface between two solids in contact or a solid and deposited film have provided a better understanding of those properties important to the adhesive wear resistance of materials. Analytical and experimental progress are reviewed. For simple metal systems the adhesive bond forces are related to electronic wave function overlap. With metals in contact with nonmetals, molecular-orbital energy, and density of states, respectively can provide insight into adhesion and wear. Experimental results are presented which correlate adhesive forces measured between solids and the electronic surface structures. Orientation, surface reconstruction, surface segregation, adsorption are all shown to influence adhesive interfacial strength. The interrelationship between adhesion and the wear of the various materials as well as the life of coatings applied to substrates are discussed. Metallic systems addressed include simple metals and alloys and these materials in contact with themselves, both oxide and nonoxide ceramics, diamond, polymers, and inorganic coating compounds, h as diamondlike carbon.

Buckley, D. H.↗
NASA NTRS1993

Studies of premixed laminar and turbulent flames at microgravity

A two and one-half year experimental and theoretical research program on the properties of laminar and turbulent premixed gas flames at microgravity was conducted. Progress during this program is identified and avenues for future studies are discussed.

Ronney, Paul D.↗