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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Interfaces between hexagonal and cubic oxides and their structure alternatives

Multi-layer structure of functional materials often involves the integration of different crystalline phases. The film growth orientation thus frequently exhibits a transformation, owing to multiple possibilities caused by incompatible in-plane structural symmetry. Nevertheless, the detailed mechanism of the transformation has not yet been fully explored. Here we thoroughly probe the heteroepitaxially grown hexagonal zinc oxide (ZnO) films on cubic (001)-magnesium oxide (MgO) substrates using advanced scanning transition electron microscopy, X-ray diffraction and first principles calculations, revealing two distinct interface models of (001) ZnO/(001) MgO and (100) ZnO/(001) MgO. Here we have found that the structure alternatives are controlled thermodynamically by the nucleation, while kinetically by the enhanced Zn adsorption and O diffusion upon the phase transformation. Finally, this work not only provides a guideline for the interface fabrication with distinct crystalline phases but also shows how polar and non-polar hexagonal ZnO films might be manipulated on the same cubic substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Remediation of heavy metal contaminated soil by asymmetrical alternating current electrochemistry

Soil contamination by heavy metals constitutes an important environmental problem, whereas field applicability of existing remediation technologies has encountered numerous obstacles, such as long operation time, high chemical cost, large energy consumption, secondary pollution, and soil degradation. Here we report the design and demonstration of a remediation method based on a concept of asymmetrical alternating current electrochemistry that achieves high degrees of contaminant removal for different heavy metals (copper, lead, cadmium) at different initial concentrations (from 100 to 10,000 ppm), all reaching corresponding regulation levels for residential scenario after rational treatment time (from 30 min to 6 h). No excessive nutrient loss in treated soil is observed and no secondary toxic product is produced. Long-term experiment and plant assay show the high sustainability of the method and its feasibility for agricultural use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Environmental co-benefits and adverse side-effects of alternative power sector decarbonization strategies

A rapid and deep decarbonization of power supply worldwide is a pivotal element of any strategy for limiting global warming to well below 2 °C. Previous studies have shown substantial flexibility in technology choice for achieving near carbon-free electricity supply. Here we combine scenarios from integrated assessment models with forward-looking life-cycle assessment to explore how alternative power sector decarbonization strategies compare on the system level in terms of non-climate environmental impacts. While all strategies yield major environmental co-benefits, we find that the scale of co-benefits as well as profiles of adverse side-effects depend strongly on technology choice. Mitigation scenarios focusing on wind and solar power are more effective in reducing human health impacts compared to those focusing on nuclear and CCS, while inducing a more pronounced shift away from fossil toward mineral resource depletion. Conversely, an increase in land requirements, chiefly for bioenergy, exacerbates non-climate ecosystem damage from power supply in all decarbonization scenarios.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

In situ microbeam surface X-ray scattering reveals alternating step kinetics during crystal growth

The stacking sequence of hexagonal close-packed and related crystals typically results in steps on vicinal {0001} surfaces that have alternating A and B structures with different growth kinetics. However, because it is difficult to experimentally identify which step has the A or B structure, it has not been possible to determine which has faster adatom attachment kinetics. Here we show that in situ microbeam surface X-ray scattering can determine whether A or B steps have faster kinetics under specific growth conditions. We demonstrate this for organo-metallic vapor phase epitaxy of (0001) GaN. X-ray measurements performed during growth find that the average width of terraces above A steps increases with growth rate, indicating that attachment rate constants are higher for A steps, in contrast to most predictions. Overall, our results have direct implications for understanding the atomic-scale mechanisms of GaN growth and can be applied to a wide variety of related crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A DNA packaging motor inchworms along one strand allowing it to adapt to alternative double-helical structures

Abstract Ring ATPases that translocate disordered polymers possess lock-washer architectures that they impose on their substrates during transport via a hand-over-hand mechanism. Here, we investigate the operation of ring motors that transport ordered, helical substrates, such as the bacteriophage ϕ29 dsDNA packaging motor. This pentameric motor alternates between an ATP loading dwell and a hydrolysis burst wherein it packages one turn of DNA in four steps. When challenged with DNA-RNA hybrids and dsRNA, the motor matches its burst to the shorter helical pitches, keeping three power strokes invariant while shortening the fourth. Intermittently, the motor loses grip on the RNA-containing substrates, indicating that it makes optimal load-bearing contacts with dsDNA. To rationalize these observations, we propose a helical inchworm translocation mechanism in which, during each cycle, the motor increasingly adopts a lock-washer structure during the ATP loading dwell and successively regains its planar form with each power stroke during the burst.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Rare earth metals production using alternative feedstock that eliminates HF

This work reports the successful production of rare earth (RE) metal using Na-RE-F. Presently, RE metals are primarily produced using RE-fluoride due to its higher air and moisture stability compared to RE-chloride. However, its preparation requires the use of corrosive and hazardous chemicals, such as hydrofluoric acid (HF) or ammonium bifluoride (NH 4 HF 2 ). The present study demonstrates that Na-RE-F is an alternative salt to the typically used RE-fluoride. The Na-RE-F for this work is produced via a scalable hydrometallurgical approach using three different RE salts as feedstock, including acetate, nitrate, and chloride. HF is neither used nor generated during the salt preparation process. Furthermore, the Na-RE-F powder dries in air (without dry HF), and only water evolves during the drying process. Analyses of the Na-RE-F show that NaF liberates as a flux during the heating process, which lowers the salt reduction temperature to <900 °C, thus minimizing or eliminating the need for additional flux. Calciothermic reduction of the Na-RE-F salt is successfully employed to obtain RE metal. This work represents a safer, greener, and more widely deployable approach for producing the RE metals needed for permanent magnets which support the transition to a cleaner society through the decarbonization of the transportation industry.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Alternating magnetic fields and antibiotics eradicate biofilm on metal in a synergistic fashion

Abstract Hundreds of thousands of human implant procedures require surgical revision each year due to infection. Infections are difficult to treat with conventional antibiotics due to the formation of biofilm on the implant surface. We have developed a noninvasive method to eliminate biofilm on metal implants using heat generated by intermittent alternating magnetic fields (iAMF). Here, we demonstrate that heat and antibiotics are synergistic in biofilm elimination. For Pseudomonas aeruginosa biofilm, bacterial burden was reduced >3 log with iAMF and ciprofloxacin after 24 h compared with either treatment alone ( p < 0.0001). This effect was not limited by pathogen or antibiotic as similar biofilm reductions were seen with iAMF and either linezolid or ceftriaxone in Staphylococcus aureus . iAMF and antibiotic efficacy was seen across various iAMF settings, including different iAMF target temperatures, dose durations, and dosing intervals. Initial mechanistic studies revealed membrane disruption as one factor important for AMF enhanced antibacterial activity in the biofilm setting. This study demonstrates the potential of utilizing a noninvasive approach to reduce biofilm off of metallic implants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Supramolecular assembly of molecular wires alternating crown ethers and metal–halide complexes

Metal–halide complexes serve as key emissive centres in halide perovskites; however, precise control over their spatial organization through bottom-up assembly is challenging. Here we show that a crown-ether-assisted supramolecular assembly strategy can alternatingly connect metal–halide complexes and (crown ether@A) 2+ (where ‘A’ is an alkaline earth metal cation) complexes into a one-dimensional molecular wire, which can then be packed into a hexagonal crystal structure. This process resulted in the creation of an (18C6@Ba)MnBr 4 single crystal with green emission, achieving over 80% photoluminescence quantum yield and a narrow full width at half maximum. In addition, the non-centrosymmetric crystal structure gave rise to strong nonlinear optical responses, including second-harmonic generation. This versatile supramolecular assembly approach could be generalized to create various [M(I)X 2 ] − , [M(I)X 3 ] 2− , [M(II)X 4 ] 2− and [M(III)X 5 ] 2− molecular wires, broadening the potential for diverse emission colours and distinct optical properties. This strategy provides a general design principle for constructing supramolecular metal–halide building blocks with diverse optical functionalities.

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

A near-term to net zero alternative to the social cost of carbon for setting carbon prices

The social cost of carbon (SCC) is commonly described and used as the optimal CO 2 price. However, the wide range of SCC estimates provides limited practical assistance to policymakers setting specific CO 2 prices. In this study we describe an alternate near-term to net zero (NT2NZ) approach, estimating CO 2 prices needed in the near term for consistency with a net-zero CO 2 emissions target. This approach dovetails with the emissions-target-focused approach that frames climate policy discussions around the world, avoids uncertainties in estimates of climate damages and long-term decarbonization costs, offers transparency about sensitivities and enables the consideration of CO 2 prices alongside a portfolio of policies. We estimate illustrative NT2NZ CO 2 prices for the United States; for a 2050 net-zero CO 2 emission target, prices are US $ \$34$ to US $ \$64$ per metric ton in 2025 and US $ \$77$ to US $ \$124$ in 2030. These results are most influenced by assumptions about complementary policies and oil prices.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Effects of chemical alternation on damage accumulation in concentrated solid-solution alloys

Single-phase concentrated solid-solution alloys (SP-CSAs) have recently gained unprecedented attention due to their promising properties. To understand effects of alloying elements on irradiation-induced defect production, recombination and evolution, an integrated study of ion irradiation, ion beam analysis and atomistic simulations are carried out on a unique set of model crystals with increasing chemical complexity, from pure Ni to Ni 80 Fe 20 , Ni 50 Fe 50 , and Ni 80 Cr 20 binaries, and to a more complex Ni 40 Fe 40 Cr 20 alloy. Both experimental and simulation results suggest that the binary and ternary alloys exhibit higher radiation resistance than elemental Ni. The modeling work predicts that Ni 40 Fe 40 Cr 20 has the best radiation tolerance, with the number of surviving Frenkel pairs being factors of 2.0 and 1.4 lower than pure Ni and the 80:20 binary alloys, respectively. While the reduced defect mobility in SP-CSAs is identified as a general mechanism leading to slower growth of large defect clusters, the effect of specific alloying elements on suppression of damage accumulation is clearly demonstrated. This work suggests that concentrated solid-solution provides an effective way to enhance radiation tolerance by creating elemental alternation at the atomic level. The demonstrated chemical effects on defect dynamics may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An alternative domain-swapped structure of the Pyrococcus horikoshii PolII mini-intein

Protein splicing is a post-translational process by which an intein catalyzes its own excision from flanking polypeptides, or exteins, concomitant with extein ligation. Many inteins have nested homing endonuclease domains that facilitate their propagation into intein-less alleles, whereas other inteins lack the homing endonuclease (HEN) and are called mini-inteins. The mini-intein that interrupts the DNA PolII of Pyrococcus horikoshii has a linker region in place of the HEN domain that is shorter than the linker in a closely related intein from Pyrococcus abyssi. The P. horikoshii PolII intein requires a higher temperature for catalytic activity and is more stable to digestion by the thermostable protease thermolysin, suggesting that it is more rigid than the P. abyssi intein. We solved a crystal structure of the intein precursor that revealed a domain-swapped dimer. Inteins found as domain swapped dimers have been shown to promote intein-mediated protein alternative splicing, but the solved P. horikoshii PolII intein structure has an active site unlikely to be catalytically competent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Alternating-bias assisted annealing of amorphous oxide tunnel junctions

Superconducting quantum bits (qubits) rely on ultra-thin, amorphous oxide tunneling barriers that can have significant inhomogeneities and defects as grown. This can result in relatively large uncertainties and deleterious effects in the circuits, limiting the scalability. Finding a robust solution to the junction reproducibility problem has been a long-standing goal in the field. Here, we demonstrate a transformational technique for controllably tuning the electrical properties of aluminum-oxide tunnel junctions. This is accomplished using a low-voltage, alternating-bias applied individually to the tunnel junctions, with which resistance tuning by more than 70% can be achieved. The data indicates an improvement of coherence and reduction of two-level system defects. Transmission electron microscopy shows that the treated junctions are predominantly amorphous, albeit with a more uniform distribution of alumina coordination across the barrier. This technique is expected to be useful for other devices based on ionic amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Magnetic moment collapse induced axial alternative compressibility of Cr 2 TiAlC 2 at 420 GPa from first principle

The electronic structure and thermo-dynamical properties of Cr 2 TiAlC 2 are studied by first principles under pressure. The obtained results observed that the ferromagnetic order is the most stable ground state and the magnetic moment will collapse at about 50GPa. As a result, the lattice a axis becomes stiffer above about 420GPa, ultimately presenting the same axial compressibility trends with those of nonmagnetic compounds Mo2TiAlC2 and hypothetical Cr2TiAlC2. The elastic constants and phonon dispersion curves demonstrate the structural stability during the disappearance of magnetic moment and occurrence of axial alternative compressibility. The density of states and energy band calculations confirmed the existence of magnetic moment of Cr2TiAlC2 at 0GPa and disappearance at high pressures above 50GPa. Evolutions of magnetic moment collapse with pressure are confirmed by a variety of properties. The obtained grüneisen parameter and thermal expansion coefficients show the maximum value among the known MAX phases, to date and to the author’s knowledge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Fully alternating, triaxial electric or magnetic fields offer new routes to fluid vorticity

Noncontact methods of generating strong fluid vorticity are important to problems involving heat and mass transfer, fluid mixing, active wetting, and droplet transport. Furthermore, because zero or even negative shear viscosities can be induced, vorticity can greatly extend the control range of the smart fluids used in magnetorheological devices. In recent work we have shown that a particular class of ac/ac/dc triaxial fields (so-called symmetry-breaking rational fields ) can create strong vorticity in magnetic particle suspensions and have presented a theory of the vorticity that is based on the symmetry of the 2-d Lissajous trajectories of the field and its converse. In this paper we demonstrate that there are three countably infinite sets of fully alternating ac/ac/ac triaxial fields whose frequencies form rational triads that have the symmetry required to drive fluid vorticity. The symmetry of the 3-d Lissajous trajectories of the field and its converse can be derived and from this the direction of the vorticity axis can be predicted, as can the dependence of the sign of the vorticity on the phase relations between the three field components. Experimental results are presented that validate the symmetry theory. These discoveries significantly broaden the class of triaxial fields that can be exploited to produce strong noncontact flow.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Phenylsilane as a safe, versatile alternative to hydrogen for the synthesis of actinide hydrides

The thorium and uranium dihydride dimer complexes [(C 5 Me 5 ) 2 An(H)(μ-H)] 2 (An = Th, U) have been easily prepared using phenylsilane, which is an efficient and safer alternative to hydrogen gas. We demonstrated the synthetic utility of this new hydriding method by the preparation of a variety of organometallic complexes, including, for the first time, (C 5 Me 5 ) 2 U(SMe) 2 , (C 5 Me 5 ) 2 Th(C 4 Ph 4 ), (C 5 Me 5 ) 2 U(C 4 Ph 4 ), (C 5 Me 5 ) 2 ThS 5 , and (C 5 Me 5 ) 2 U(bipy) using [(C 5 Me 5 ) 2 An(H)(μ-H)] 2 (An = Th, U) as multi-electron reductants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Ethynylene-linked benzo[1,2- b :4,5- b' ]dithiophene- alt -diketopyrrolopyrrole alternating copolymer: optoelectronic properties, film morphology and photovoltaic applications

Here, an ethynylene-linked benzo[1,2- b :4,5- b' ]dithiophene- alt -diketopyrrolopyrrole alternating copolymer, EDPP, was designed and synthesized to improve the open-circuit voltage of organic solar cells. The influence of the ethynylene on optoelectronic properties, energy levels, crystallinity, film morphology, and photovoltaic performance was investigated. Optical and electrochemical tests showed that introduction of ethynylene into the polymer backbone resulted in a larger bandgap, deeper HOMO energy level, and enhanced crystallinity due to the planar conformation and electron-withdrawing properties. Grazing incidence wide-angle X-ray scattering (GIWAXS) showed that the pure EDPP film preferentially adopted a face-on orientation with a π–π stacking distance of 3.65 Å. After thermal annealing the face-on and edge-on orientations coexisted and the overall degree of crystallinity increased. Blending with PC 71 BM did not disrupt the crystallinity of the EDPP. Resonant soft X-ray scattering (RSoXS) showed that the EDPP:PC 71 BM blend films contained large domains, a few hundred nanometers in size. As a result, EDPP:PC 71 BM photovoltaic devices exhibited a high open-circuit voltage of 0.88 V, but a low short-circuit current, with a moderate power conversion efficiency of 1.98%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Solar-powered electrochemical energy storage: an alternative to solar fuels

Because of the intermittent nature of solar radiation, being able to simultaneously convert and store solar energy is a significant advance for efficiently harnessing solar energy. Solar fuels have already been recognized as a promising method towards this goal and have attracted tremendous research interest recently. Alternatively, this goal can also be achieved by using the solar-powered electrochemical energy storage (SPEES) strategy, which integrates a photoelectrochemical cell and an electrochemical cell into a single device. The integrated device is able to harvest solar energy and store it in situ within the device via a photocharging process and also distribute the energy as electric power when needed. This essay reviews the past SPEES research and analyzes its future prospects with a special emphasis on chemical design and material choices. We hope that the article will help draw more research attention to this field and stimulate additional exciting investigations toward more efficient solar energy utilization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Allosteric binding properties of a 1,3-alternate thiacalix[4]arene-based receptor having phenylthiourea and 2-pyridylmethyl moieties on opposite faces

The synthesis of three new heteroditopic receptors (5a–c) which are based on thiacalix[4]arenes in the 1,3-alternate conformation is reported herein. These new receptors each have two thiourea moieties linking phenyl groups, two of which are substituted with electron-withdrawing groups at their para-positions, and at the opposite side of the thiacalix[4]arene cavity, with two 2-pyridylmethyl groups. One example (5a) was also characterized by X-ray crystallography. A limited 1 H-NMR and UV-vis anion complexation study was conducted. DFT computational determinations indicated that 5c, which has strongly electron-withdrawing NO 2 groups, had the most effective recognition ability towards the selected anions. The binding of Ag + at the 2-pyridyl moieties, and the binding of the anions at the two thiourea NH groups of the p-substituted phenylthioureido moieties, respectively, was also investigated. The appearance of a positive allosteric effect with receptor 5b was also found using 1 H-NMR titration experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗