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At least 919 records · Page 51

Management of light absorption in extraordinary optical transmission based ultra-thin-film tandem solar cells

Although ultra-thin-film solar cells can be attractive in reducing the cost, they suffer from low absorption as the thickness of the active layer is usually much smaller than the wavelength of incident light. Different nano-photonic techniques, including plasmonic structures, are being explored to increase the light absorption in ultra-thin-film solar cells. More than one layer of active materials with different energy bandgaps can be used in tandem to increase the light absorption as well. However, due to different amount of light absorption in different active layers, photo-generated currents in different active layers will not be the same. The current mismatch between the tandem layers makes them ineffective in increasing the efficiency. In this work, we investigate the light absorption properties of tandem solar cells with two ultra-thin active layers working as two subcells and a metal layer with periodically perforated holes in-between the two subcells. While the metal layer helps to overcome the current mismatch, the periodic holes increase the absorption of incident light by helping extraordinary optical transmission of the incident light from the top to the bottom subcell, and by coupling the incident light to plasmonic and photonic modes within ultra-thin active layers. We extensively study the effects of the geometry of holes in the intermediate metal layer on the light absorption properties of tandem solar cells with ultra-thin active layers. We also study how different metals in the intermediate layer affect the light absorption; how the geometry of holes in the intermediate layer affects the absorption when the active layer materials are changed; and how the intermediate metal layer affects the collection of photo-generated electron-hole pairs at the terminals. We find that in a solar cell with 6,6-phenyl C61-butyric acid methyl ester top subcell and copper indium gallium selenide bottom subcell, if the periodic holes in the metal layer are square or polygon, total absorption remains approximately the same. However, the total absorption suffers significantly if the holes are triangle. The transmission spectra of incident light into the bottom subcell, and hence the absorption, change significantly for square and circle holes if the active materials change to cadmium selenide (CdSe) and cadmium telluride (CdTe) in the top and bottom subcells, respectively. Although the intermediate metal layer may induce electron-hole pair recombination due to surface defects, the short-circuit current density of an ultra-thin plasmonic solar cell with an intermediate metal layer with two-dimensional hole array is >9% of that of a structure without the intermediate metal layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Imitation of spin density wave order in Cu 3 Nb 2 O 8

Spin density waves, based on modulated local moments, are usually associated with metallic materials, but have recently been reported in insulators which display coupled magnetic and structural order parameters. Here, we discuss one such example, the multiferroic Cu 3 Nb 2 O 8 , which is reported to undergo two magnetic phase transitions, first to an unknown antiferromagnetic phase at $T_N$ ≈ 26.5 K , and then to a helicoidal structure coupled to an electric polarization below $T_2$ ≈ 24 K which breaks the crystallographic inversion symmetry. By analogy with other complex oxides, one might naturally expect this intermediate phase to be a spin density wave phase. We apply spherical polarimetry to confirm the low-temperature magnetic structure, yet only observe a single magnetic phase transition to helicoidal order. We argue that the reported unknown phase actually supports an imitation spin density wave which originates from a decoupling of the components of the magnetic order parameter, as allowed by symmetry and driven by thermal fluctuations. This provides a mechanism for the magnetic, but not nuclear, structure to break inversion symmetry thereby creating an intermediate phase in the proximity of $T_N$ which imitates a spin density wave. As the temperature is reduced, this intermediate structure destabilizes the crystal such that a structural chirality is induced, as reflected by the emergence of the electric polarization, and the imitation spin density wave relaxes into a generic helicoid. This scenario in which critical fluctuations allow the magnetic structure to break inversion symmetry while the crystal structure remains centrosymmetric might be relevant to other complex multiferroics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

New observables for $CP$ violation in Higgs decays

Current experimental data on the 125 GeV Higgs boson still allow room for large $CP$ violation. The observables usually considered in this context are triple product asymmetries, which require an input of four visible particles after imposing momentum conservation. Here, we point out a new class of $CP$ -violating observables in Higgs physics which require only three reconstructed momenta. They may arise if the process involves an interference of amplitudes with different intermediate particles, which provide distinct “strong phases” in the form of the Breit-Wigner widths, in addition to possible “weak phases” that arise from $CP$ -violating couplings of the Higgs in the Lagrangian. As an example, we propose a forward-backward asymmetry of the charged lepton in the three-body Higgs decay, h → ℓ $-$ ℓ + γ , as a probe for $CP$ -violating Higgs couplings to Zγ and γγ pairs. In conclusion, we also discuss other processes exhibiting this type of $CP$ violation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Fractionation and catalytic upgrading of bio-oil

The goal was to develop a biomass conversion process that optimizes fractionation and conversion to maximize Carbon efficiency and Hydrogen consumption to obtain drop-in fuels. Selective fractionation of raw biomass was obtained via multi-stage thermal fractionation to produce different streams that are enriched in a particular chemical family (acids, furanics or phenolics). These streams were later catalytically upgraded in both liquid and vapor phase to perform C-C bond formation and hydrodeoxygenation. Among various upgrading strategies investigated we have identified an effective path in which cyclopentanone is a crucial intermediate that can be derived from furfural and other furanics obtained in high concentrations from this thermal staged process. Cyclopentanone is a very versatile molecule, which can couple with itself to product high quality jet-fuel, or couple with phenolic or furanics to create long chain molecules. These (mono-oxygenated) compounds in the correct molecular weight fuel range can be hydrotreated to direct drop-in fuels. Interestingly, we have found that the conversion of furfural to cyclopentanone is not affected by the presence of acetic acid, and, more interestingly, it is enhanced by the presence of water. These are very significant findings, since water and acetic acid are always present in all streams from the primary conversion stage. These results have allowed to complete detailed life-cycle assessment and techno-economic analysis that have been back-fed to the experimentalists to refine the catalyst selection and process operations with the objective of maximizing C efficiency at minimum H utilization. These combined investigations have opened the possibility of an economically and technologically effective process that could result in commercial fuels produced from renewable sources at a cost that might be competitive with fossil fuels.

09 BIOMASS FUELS↗

Lateral-Directional Eigenvector Flying Qualities Guidelines for High Performance Aircraft

This report presents the development of lateral-directional flying qualities guidelines with application to eigenspace (eigenstructure) assignment methods. These guidelines will assist designers in choosing eigenvectors to achieve desired closed-loop flying qualities or performing trade-offs between flying qualities and other important design requirements, such as achieving realizable gain magnitudes or desired system robustness. This has been accomplished by developing relationships between the system's eigenvectors and the roll rate and sideslip transfer functions. Using these relationships, along with constraints imposed by system dynamics, key eigenvector elements are identified and guidelines for choosing values of these elements to yield desirable flying qualities have been developed. Two guidelines are developed - one for low roll-to-sideslip ratio and one for moderate-to-high roll-to-sideslip ratio. These flying qualities guidelines are based upon the Military Standard lateral-directional coupling criteria for high performance aircraft - the roll rate oscillation criteria and the sideslip excursion criteria. Example guidelines are generated for a moderate-to-large, an intermediate, and low value of roll-to-sideslip ratio.

Davidson, John B.↗

Reversal bending fatigue testing

Embodiments for apparatuses for testing reversal bending fatigue in an elongated beam are disclosed. Embodiments are configured to be coupled to first and second end portions of the beam and to apply a bending moment to the beam and create a pure bending condition in an intermediate portion of the beam. Embodiments are further configured to cyclically alternate the direction of the bending moment applied to the beam such that the intermediate portion of the beam cyclically bends in opposite directions in a pure bending condition.

42 ENGINEERING↗

An Iron(IV)–Oxo Intermediate Initiating l-Arginine Oxidation but Not Ethylene Production by the 2-Oxoglutarate-Dependent Oxygenase, Ethylene-Forming Enzyme

Ethylene-forming enzyme (EFE) is an ambifunctional iron(II)- and 2-oxoglutarate-dependent (Fe/2OG) oxygenase. In its major (EF) reaction, it converts carbons 1, 2, and 5 of 2OG to CO 2 and carbons 3 and 4 to ethylene, a four-electron oxidation drastically different from the simpler decarboxylation of 2OG to succinate mediated by all other Fe/2OG enzymes. EFE also catalyzes a minor reaction, in which the normal decarboxylation is coupled to oxidation of L-arginine (a required activator for the EF pathway), resulting in its conversion to L-glutamate semialdehyde and guanidine. Here we show that, consistent with precedent, the L-Arg-oxidation (RO) pathway proceeds via an iron(IV)-oxo (ferryl) intermediate. Use of 5,5-[ 2 H 2 ]-L-Arg slows decay of the ferryl complex by >16-fold, implying that RO is initiated by hydrogen-atom transfer (HAT) from C5. That this large substrate deuterium kinetic isotope effect has no impact on the EF:RO partition ratio implies that the same ferryl intermediate cannot be on the EF pathway; the pathways must diverge earlier. Consistent with this conclusion, the variant enzyme bearing the Asp191Glu ligand substitution accumulates ~ four times as much of the ferryl complex as the wild-type enzyme and exhibits a ~ 40-fold diminished EF:RO partition ratio. Here, the selective detriment of this nearly conservative substitution to the EF pathway implies that it has unusually stringent stereoelectronic requirements. An active-site, like-charge guanidium pair, which involves the L-Arg substrate/activator and is unique to EFE among four crystallographically characterized L-Arg modifying Fe/2OG oxygenases, may serve to selectively stabilize the transition state leading to the unique EF branch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Three-body DD{pi} dynamics for the X(3872)

We investigate the role played by the three-body DD{pi} dynamics on the near-threshold resonance X(3872) charmonium state, which is assumed to be formed by nonperturbative DD{sup *} dynamics. It is demonstrated that, as compared to the naive static-pions approximation, the imaginary parts that originate from the inclusion of dynamical pions reduce substantially the width from the DD{pi} intermediate state. In particular, for a resonance peaked at 0.5 MeV below the D{sup 0}D{sup *0} threshold, this contribution to the width is reduced by about a factor of 2, and the effect of the pion dynamics on the width grows as long as the resonance is shifted towards the D{sup 0}D{sup 0{pi}0} threshold. Although the physical width of the X is dominated by inelastic channels, our finding should still be of importance for the X line shapes in the DD{pi} channel below DD{sup *} threshold. For example, in the scattering length approximation, the imaginary part of the scattering length includes effects of all the pion dynamics and does not only stem from the D{sup *} width. Meanwhile, we find that another important quantity for the X phenomenology, the residue at the X pole, is weakly sensitive to dynamical pions. In particular, we find that the binding energy dependence of this quantity from the full calculation is close to that found from a model with pointlike DD{sup *} interactions only, consistent with earlier claims. Coupled-channel effects (inclusion of the charged DD{sup *} channel) turn out to have a moderate impact on the results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Single field double inflation and primordial black holes

Within the framework of scalar-tensor theories, we study the conditions that allow single field inflation dynamics on small cosmological scales to significantly differ from that of the large scales probed by the observations of cosmic microwave background. The resulting single field double inflation scenario is characterised by two consequent inflation eras, usually separated by a period where the slow-roll approximation fails. At large field values the dynamics of the inflaton is dominated by the interplay between its non-minimal coupling to gravity and the radiative corrections to the inflaton self-coupling. For small field values the potential is, instead, dominated by a polynomial that results in a hilltop inflation. Without relying on the slow-roll approximation, which is invalidated by the appearance of the intermediate stage, we propose a concrete model that matches the current measurements of inflationary observables and employs the freedom granted by the framework on small cosmological scales to give rise to a sizeable population of primordial black holes generated by large curvature fluctuations. We find that these features generally require a potential with a local minimum. We show that the associated primordial black hole mass function is only approximately lognormal.

79 ASTRONOMY AND ASTROPHYSICS↗

In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

A highly active heterogenized molecular CO 2 reduction catalyst on a conductive carbon support is investigated to identify if its improved catalytic activity can be attributed to strong electronic interactions between catalyst and support. The molecular structure and electronic character of a [Re +1 (tBu-bpy)(CO) 3 Cl] (tBu-bpy = 4,4'-tert-butyl-2,2'-bipyridine) catalyst deposited on multiwalled carbon nanotubes are characterized using Re L 3 -edge x-ray absorption spectroscopy under electrochemical conditions and compared to the homogeneous catalyst. The Re oxidation state is characterized from the near-edge absorption region, while structural changes of the catalyst are assessed from the extended x-ray absorption fine structure under reducing conditions. Chloride ligand dissociation and a Re-centered reduction are both observed under applied reducing potential. The results confirm weak coupling of [Re(tBu-bpy)(CO) 3 Cl] with the support, since the supported catalyst exhibits the same oxidation changes as the homogeneous case. However, these results do not preclude strong interactions between a reduced catalyst intermediate and the support, preliminarily investigated here using quantum mechanical calculations. Thus, our results suggest that complicated linkage schemes and strong electronic interactions with the initial catalyst species are not required to improve the activity of heterogenized molecular catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

O–O bond formation in ruthenium-catalyzed water oxidation: single-site nucleophilic attack vs. O–O radical coupling

In this review we discuss at the mechanistic level the different steps involved in water oxidation catalysis with ruthenium-based molecular catalysts. We have chosen to focus on ruthenium-based catalysts to provide a more coherent discussion and because of the availability of detailed mechanistic studies for these systems but many of the aspects presented in this review are applicable to other systems as well. The water oxidation cycle has been divided in four major steps: water oxidative activation, O–O bond formation, oxidative activation of peroxide intermediates, and O 2 evolution. A significant portion of the review is dedicated to the O–O bond formation step as the key step in water oxidation catalysis. As a result, the two main pathways to accomplish this step, single-site water nucleophilic attack and O–O radical coupling, are discussed in detail and compared in terms of their potential use in photoelectrochemical cells for solar fuels generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analyses of Injection-Coupled Combustion Instability from J-2X Gas Generator Development

During development of the gas generator for the liquid oxygen/liquid hydrogen propellant J-2X rocket engine, combustion instabilities were observed near the frequency of the first longitudinal acoustic mode of the hot gas combustion chamber duct. These instabilities were similar to intermediate-frequency or buzz-type instabilities as described in historical programs, except for several aspects: 1) the frequencies were low, in the realm of chug; 2) at times the instability oscillation amplitudes were quite large, with peak-to-peak amplitudes exceeding 50% of the mean chamber pressure along with the appearance of harmonics; 3) the chamber excitation was related to but not exactly at the first longitudinal combustion chamber acoustic mode; and 4) the injector provided mass flow rate oscillations induced by capacitance and inertance effects in the injector rather than by organ pipe resonances of the coaxial oxidizer posts. This type of combustion instability is referred to as "injection coupling" because one critical driving source of the instability is mass flow rate oscillations from the injector. However, the type of injection coupling observed here is different than observed in previous instances of buzz instability with coaxial injectors, because of the lower frequencies and lack of influence from the oxidizer post organ pipe resonances. Test data and preliminary analyses of the initial combustion instabilities were presented in several papers at the 5th Liquid Propulsion Subcommittee meeting. Since that time, additional hot-fire tests with several new hardware configurations have been conducted, and additional analyses have been completed. The analytical models described in previous papers have been updated to include the influences of new geometrical configurations, including a different oxidizer injector manifold configuration and a branch pipe in the hot gas duct that supplies gaseous helium during the start transient to pre-spin the turbine. In addition, the analysis methodology has been revisited to evaluate the potential influence of a combustion response as well as an injection response.

Hulka, James R.↗

Electrochemical Carbon Monoxide Reduction on Polycrystalline Copper: Effects of Potential, Pressure, and pH on Selectivity toward Multicarbon and Oxygenated Products

Here by understanding the surface reactivity of CO, which is a key intermediate during electrochemical CO 2 reduction, is crucial for the development of catalysts that selectively target desired products for the conversion of CO 2 to fuels and chemicals. In this study, a custom-designed electrochemical cell is utilized to investigate planar polycrystalline copper as an electrocatalyst for CO reduction under alkaline conditions. Seven major CO reduction products have been observed including various hydrocarbons and oxygenates which are also common CO 2 reduction products, strongly indicating that CO is a key reaction intermediate for these further-reduced products. A comparison of CO and CO 2 reduction demonstrates that there is a large decrease in the overpotential for C–C coupled products under CO reduction conditions. The effects of CO partial pressure and electrolyte pH are investigated; we conclude that the aforementioned large potential shift is primarily a pH effect. Thus, alkaline conditions can be used to increase the energy efficiency of CO and CO 2 reduction to C–C coupled products, when these cathode reactions are coupled to the oxygen evolution reaction at the anode. Further analysis of the reaction products reveals common trends in selectivity that indicate both the production of oxygenates and C–C coupled products are favored at lower overpotentials. These selectivity trends are generalized by comparing the results on planar Cu to current state-of-the-art high-surface-area Cu catalysts, which are able to achieve high oxygenate selectivity by operating at the same geometric current density at lower overpotentials. Combined, these findings outline key principles for designing CO and CO 2 electrolyzers that are able to produce valuable C–C coupled products with high energy efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Identification of Family Non-universal Gauge Bosons in High-energy Electron-positron Collisions

We examine effects on measurable observables in e{sup +}e{sup -} collisions resulting from the existence of additional neutral gauge bosons originating in extensions of the standard model. In particular, we consider family non-universal neutral gauge bosons occurring in the minimal supersymmetric standard model and in the Sp(6){sub L} x U(1){sub Y} model, as well as other theoretically motivated popular neutral gauge bosons. We show how the proper employment of the generation-dependent couplings of the extra gauge boson, and the appropriate adjustment of the beam polarization, not only improved the identification of the models but also enhanced the discovery potential of the family non-universal extra gauge bosons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

THE H I ENVIRONMENT OF THE M101 GROUP

We present a wide (8. Degree-Sign 5 Multiplication-Sign 6. Degree-Sign 7, 1050 Multiplication-Sign 825 kpc), deep ({sigma}{sub N{sub H{sub {sub {sub i}}}}}10{sup 16.8}-10{sup 17.5} cm{sup -2}) neutral hydrogen (H I) map of the M101 galaxy group. We identify two new H I sources in the group environment, one an extremely low surface brightness (and hitherto unknown) dwarf galaxy, and the other a starless H I cloud, possibly primordial in origin. Our data show that M101's extended H I envelope takes the form of a {approx}100 kpc long tidal loop or plume of H I extending to the southwest of the galaxy. The plume has an H I mass of {approx}10{sup 8} M{sub Sun} and a peak column density of N{sub H{sub i}}= 5 Multiplication-Sign 10{sup 17} cm{sup -2}, and while it rotates with the main body of M101, it shows kinematic peculiarities suggestive of a warp or flaring out of the rotation plane of the galaxy. We also find two new H I clouds near the plume with masses {approx}10{sup 7} M{sub Sun }, similar to H I clouds seen in the M81/M82 group, and likely also tidal in nature. Comparing to deep optical imaging of the M101 group, neither the plume nor the clouds have any extended optical counterparts down to a limiting surface brightness of {mu}{sub B} = 29.5. We also trace H I at intermediate velocities between M101 and NGC 5474, strengthening the case for a recent interaction between the two galaxies. The kinematically complex H I structure in the M101 group, coupled with the optical morphology of M101 and its companions, suggests that the group is in a dynamically active state that is likely common for galaxies in group environments.

79 ASTRONOMY AND ASTROPHYSICS↗

Decays of N ∗ and ∆ ∗ resonances into Nρ , ∆ π , and N $f$ 0 (500)

The decays of N ∗ and ∆ ∗ resonances into Nρ , ∆ π , and N $f$ 0 (500), and final states are investigated in a coupled-channel analysis of data from pion- and photoinduced reactions. Improvements in the fit quality are observed upon the inclusion of additional resonance contributions. Branching ratios for the intermediate isobars ∆(1232) π , Nρ , and N $f$ 0 (500) are reported.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Modeling and Validation of Sodium Plugging for Heat Exchangers in Sodium-cooled Fast Reactor Systems

The project “Modeling and Validation of Sodium Plugging for Heat Exchangers in Sodium-cooled Fast Reactor Systems” was conducted jointly by Westinghouse Electric Company (Westinghouse) and Argonne National Laboratory (ANL), over the period October 1, 2013- March 31, 2016. The project’s motivation was the need to provide designers of Sodium Fast Reactors (SFRs) with a validated, state-of-the-art computational tool for the prediction of sodium oxide (Na 2 O) deposition in small-diameter sodium heat exchanger (HX) channels, such as those in the diffusion bonded HXs proposed for SFRs coupled with a supercritical CO 2 (sCO 2 ) Brayton cycle power conversion system. In SFRs, Na 2 O deposition can potentially occur following accidental air ingress in the intermediate heat transport system (IHTS) sodium and simultaneous failure of the IHTS sodium cold trap. In this scenario, oxygen can travel through the IHTS loop and reach the coldest regions, represented by the cold end of the sodium channels of the HXs, where Na 2 O precipitation may initiate and continue. In addition to deteriorating HX heat transfer and pressure drop performance, Na 2 O deposition can lead to channel plugging especially when the size of the sodium channels is small, which is the case for diffusion bonded HXs whose sodium channel hydraulic diameter is generally below 5 mm. Sodium oxide melts at a high temperature well above the sodium melting temperature such that removal of a solid plug such as through dissolution by pure sodium could take a lengthy time. The Sodium Plugging Phenomena Loop (SPPL) was developed at ANL, prior to this project, for investigating Na 2 O deposition phenomena within sodium channels that are prototypical of the diffusion bonded HX channels envisioned for SFR-sCO 2 systems. In this project, a Computational Fluid Dynamic (CFD) model capable of simulating the thermal-hydraulics of the SPPL test section and provided with Na 2 O deposition prediction capabilities, was developed. This state-of-the-art computational tool incorporates a first-principles Na 2 O deposition model developed by ANL, and combines it with predictive capabilities for the spatial and temporal variation of temperature, velocity, dissolved oxygen concentration, and wall temperature under flowing sodium conditions. The CFD model was validated under no-deposition conditions using experimental data collected with the SPPL, demonstrating the model’s capability to predict the thermal-hydraulics of the SPPL test section within the measurement uncertainty characterizing the SPPL instrumentation. The model’s deposition prediction capability was not, however, validated as the SPPL could not be operated under plugging conditions during the project, resulting in the lack of deposition data with adequate pedigree for a CFD model validation. Two novel diagnostic techniques to detect and characterize Na 2 O deposits, i.e. Ultrasonic Time Domain Reflectometry (UTDR) and Potential Drop (PD) techniques, were developed to ultimately assist in the validation effort under plugging conditions, which can be performed once the SPPL becomes operational. This development effort consisted first in demonstrating, analytically and/or computationally, the capability of these techniques to diagnose Na 2 O deposits inside of small channels (particularly the deposit’s thickness), and subsequently in the fabrication and testing of prototypical UTDR and PD instrumentation. The testing, performed on mockups of the SPPL test section, demonstrated the capability of these techniques to detect and characterize material discontinuities like those induced by sodium oxide deposition on stainless steel channel walls. Because of the mentioned impossibility to run the SPPL in a plugging mode, the developed instrumentation could not be tested in-situ, i.e. at the SPPL while deposits are being formed inside of the SPPL test section. Recommended future work includes a possible enhancement in the CFD modeling technique and installation of the developed UTDR and PD instrumentation on the test section, followed by plugging tests to be conducted with the SPPL. The installation of the UTDR and PD diagnostic instrumentation on the SPPL test section will allow collection of Na 2 O deposition data after the onset of deposition to nearly complete channel plugging, which can ultimately be used for the validation of the CFD model.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗