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At least 667 records · Page 37

Compositional Impact of Io Volcanic Emissions on Jupiter's Magnetosphere and the Icy Galilean Moons

The magnetospheric ion population of Jupiter is dominated by the 1000 kg/s of iogenic material constantly ejected by IO volcanism as neutral gas (approx. 1 kg/s goes out as high speed dust grains), subsequent atmospheric losses to the IO torus, and radial transport of torus ions throughout the magnetosphere. As that magnetosphere is greatly distended in radial size by the iogenic plasma loading, so are surfaces of the other Galilean moons also significantly, and perhaps even dominantly, affected by iogenic plasma bombardment, e.g. at the level up to 0.2 kg/s heavy ions (mostly O and S) onto Europa as per local plasma ion measurements. In comparison, cometary impacts onto IO deliver about 0.02 kg/s of impact ejecta to Europa via ballistic transfer through the Jupiter system. The magnetosphere of this system operates as a powerful engine to produce and transport ions from the IO source to the surfaces of these other moons, and any future orbiter missions to these moons must account for surface distributions of the iogenic material and its chemical effects before real assessments can be made of sensible chemical materials otherwise arising from primordial formation and subsequent evolution of these moons. This is a fundamental problem of space weathering that must be addressed for all planetary bodies with thin atmospheres and direct surface exposure to their space plasma environments. Long-standing debates from Galileo Orbiter measurements about the origins of hydrate sulfates at Europa present examples of this problem, as to whether the sulfates arise from oceanic minerals or from iogenic sulfur chemistry. Any orbiter or landed mission to Europa for astrobiological investigations would further need to separate the potential chemical biosignatures of life or its precursors from the highly abundant background of iogenic material. Although no single ion carries a tag identifying it as of iogenic or other origin, the elemental abundance distributions of ions to be measured throughout the jovian magnetosphere and in the local moon environments can act as tracers if we know from direct measurements and models the distributions at the mostly likely sources, i.e. at IO. However, our knowledge of these abundances are very limited from earlier in-situ and remote measurements, mainly confined to major (S, O) and some minor (Na, K, Cl) species with abundances at or above a few percent relative to O. Future in-situ plasma measurements by the planned Jupiter Europa Orbiter and Jupiter Ganymede Orbiter missions should extend the abundance coverage to minor and even trace elemental species. For Europa astrobiological investigations it is also important to specify iogenic inputs and surface processing of isotopic species. We discuss the range of abundance distributions arising from models for IO hot volcanic emissions, and from the subsequent dynamics of ion injection, magnetospheric transport, and icy moon surface bombardment.

Cooper, John↗

Design and test of a compact optics system for the pool boiling experiment

The experiment described seeks to improve the understanding of the fundamental mechanisms that constitute nucleate pool boiling. The vehicle for accomplishing this is an investigation, including tests to be conducted in microgravity and coupled with appropriate analyses, of the heat transfer and vapor bubble dynamics associated with nucleation, bubble growth/collapse and subsequent motion, considering the interrelations between buoyancy, momentum and surface tension which will govern the motion of the vapor and surrounding liquid, as a function of the heating rate at the heat transfer surface and the temperature level and distribution in the bulk liquid. The experiment is designed to be contained within the confines of a Get-Away-Special Canister (GAS Can) installed in the bay of the space shuttle. When the shuttle reaches orbit, the experiment will be turned on and testing will proceed automatically. In the proposed Pool Boiling Experiment a pool of liquid, initially at a precisely defined pressure and temperature, will be subjected to a step imposed heat flux from a semitransparent thin-film heater forming part of one wall of the container such that boiling is initiated and maintained for a defined period of time at a constant pressure level. Transient measurements of the heater surface and fluid temperatures near the surface will be made, noting especially the conditions at the onset of boiling, along with motion photography of the boiling process in two simultaneous views, from beneath the heating surface and from the side. The conduct of the experiment and the data acquisition will be completely automated and self-contained. For the initial flight, a total of nine tests are proposed, with three levels of heat flux and three levels of subcooling. The design process used in the development and check-out of the compact photographic/optics system for the Pool Boiling Experiment is documented.

Ling, Jerri S.↗

A Green's Function Approach to Simulate DNA Damage by the Indirect Effect

The DNA damage is of fundamental importance in the understanding of the effects of ionizing radiation. DNA is damaged by the direct effect of radiation (e.g. direct ionization) and by indirect effect (e.g. damage by.OH radicals created by the radiolysis of water). Despite years of research, many questions on the DNA damage by ionizing radiation remains. In the recent years, the Green's functions of the diffusion equation (GFDE) have been used extensively in biochemistry [1], notably to simulate biochemical networks in time and space [2]. In our future work on DNA damage, we wish to use an approach based on the GFDE to refine existing models on the indirect effect of ionizing radiation on DNA. To do so, we will use the code RITRACKS [3] developed at the NASA Johnson Space Center to simulate the radiation track structure and calculate the position of radiolytic species after irradiation. We have also recently developed an efficient Monte‐Carlo sampling algorithm for the GFDE of reversible reactions with an intermediate state [4], which can be modified and adapted to simulate DNA damage by free radicals. To do so, we will use the known reaction rate constants between radicals (OH, eaq, H,...) and the DNA bases, sugars and phosphates and use the sampling algorithms to simulate the diffusion of free radicals and chemical reactions with DNA. These techniques should help the understanding of the contribution of the indirect effect in the formation of DNA damage and double‐strand breaks.

Plante, Ianik↗

Computational Modeling and Experimental Characterization of Martensitic Transformations in Nicoal for Self-Sensing Materials

Fundamental changes to aero-vehicle management require the utilization of automated health monitoring of vehicle structural components. A novel method is the use of self-sensing materials, which contain embedded sensory particles (SP). SPs are micron-sized pieces of shape-memory alloy that undergo transformation when the local strain reaches a prescribed threshold. The transformation is a result of a spontaneous rearrangement of the atoms in the crystal lattice under intensified stress near damaged locations, generating acoustic waves of a specific spectrum that can be detected by a suitably placed sensor. The sensitivity of the method depends on the strength of the emitted signal and its propagation through the material. To study the transition behavior of the sensory particle inside a metal matrix under load, a simulation approach based on a coupled atomistic-continuum model is used. The simulation results indicate a strong dependence of the particle's pseudoelastic response on its crystallographic orientation with respect to the loading direction and suggest possible ways of optimizing particle sensitivity. The technology of embedded sensory particles will serve as the key element in an autonomous structural health monitoring system that will constantly monitor for damage initiation in service, which will enable quick detection of unforeseen damage initiation in real-time and during onground inspections.

Wallace, T. A.↗

dynamics of organic-mineral interactions at the metal oxide-solution interface as studied via binding energetics (Final report)

This project focused on addressing longstanding fundamental and experimental uncertainties on how dissolved organic substances (DOS) interact with metal oxide surface under environmentally relevant conditions. By leveraging a custom-built real-time, in-tandem flow adsorption microcalorimetry-UV-Vis/fluorescence spectroscopy platform, we characterized the binding energetics, kinetics and mechanistic pathways driving DOS-metal oxide interactions at temporal resolution on the order of 1-5 seconds. We studied a diverse suite of model organic compounds/substances – including monocarboxylates (e.g. acetate and benzoate), di-carboxylates (oxalate and succinate), amino acids, amino-based nanparticles and natural organic matter – interacting at the mineral-water interface of structurally- and/or chemically distinct metal oxides (including SiO2, boehmite, ferrihydrite, and γ-Al2O3). Our results indicated that DOS-metal oxide interactions are governed by multi-step reaction pathways, often switching between distinct, resolvable enthalpy- and entropy-driven non-electrostatic or electrostatic configurations. To quantify these interactions, we developed and implemented an analytical workflow that integrates peak deconvolution and Monte-Carlo based error propagation to determine site-specific thermodynamic and kinetic parameters for individual binding/debinding events. In addition to resolving apparent first-order rate constants of each event, we were able to quantify associated apparent equilibrium constants as well as free energy, enthalpy and entropy contribution to the activation and subsequent progression of the binding/debinding process across compounds, compound class and metal oxide surfaces. The kinetic-thermodynamic data produced in this study captured how the interplay between oxide surface reactivity and DOS molecular structure jointly drives binding-debinding dynamics. Notably, that at pH below PZC of the oxide surface, neutral species were heavily involved in monocarboxylate binding, while anionic species drove dicarboxylate binding. Also, that among amino acids 1) positional isomers show distinctive binding characteristics to each other while enantiomers show no significant differences in binding characteristics, 2) molecules that bind via outer-sphere complexation show a larger entropic shift between binding and debinding with no impact on oxide surface while 3) inner-sphere interactions increased anion exchange capacity of the oxide surface. The new insights and data from this work has great potential for improving predictive modeling of carbon dynamics and specifically organic-mineral interactions in environmental and industrial systems.

54 ENVIRONMENTAL SCIENCES↗

Detection of Moving Targets Using Soliton Resonance Effect

The objective of this research was to develop a fundamentally new method for detecting hidden moving targets within noisy and cluttered data-streams using a novel "soliton resonance" effect in nonlinear dynamical systems. The technique uses an inhomogeneous Korteweg de Vries (KdV) equation containing moving-target information. Solution of the KdV equation will describe a soliton propagating with the same kinematic characteristics as the target. The approach uses the time-dependent data stream obtained with a sensor in form of the "forcing function," which is incorporated in an inhomogeneous KdV equation. When a hidden moving target (which in many ways resembles a soliton) encounters the natural "probe" soliton solution of the KdV equation, a strong resonance phenomenon results that makes the location and motion of the target apparent. Soliton resonance method will amplify the moving target signal, suppressing the noise. The method will be a very effective tool for locating and identifying diverse, highly dynamic targets with ill-defined characteristics in a noisy environment. The soliton resonance method for the detection of moving targets was developed in one and two dimensions. Computer simulations proved that the method could be used for detection of singe point-like targets moving with constant velocities and accelerations in 1D and along straight lines or curved trajectories in 2D. The method also allows estimation of the kinematic characteristics of moving targets, and reconstruction of target trajectories in 2D. The method could be very effective for target detection in the presence of clutter and for the case of target obscurations.

Kulikov, Igor K.↗

Satellite Remote Sensing Estimation of River Discharge: Application to the Yukon River Alaska

A methodology based on general hydraulic relations for rivers has been developed to estimate the discharge (flow rate) of rivers using satellite remote sensing observations. The estimates of discharge, flow depth, and flow velocity are derived from remotely observed water surface area, water surface slope, and water surface height, and demonstrated for two reaches of the Yukon River in Alaska, at Eagle (reach length 34.7 km) and near Stevens Village (reach length 38.3 km). The method is based on fundamental equations of hydraulic flow resistance in rivers, including the Manning equation and the Prandtl-von Karman universal velocity distribution equation. The method employs some new hydraulic relations to help define flow resistance and height of the zero flow boundary in the channel. Estimates are made both with and without calibration. The water surface area of the river reach is measured by using a provisional version of the U.S. Geological Survey (USGS) Landsat based product named Dynamic Surface Water Extent (DSWE). The water surface height and slope measurements require a self-consistent datum, and are derived from observations from the Jason-2 satellite altimeter mission. At both reach locations, the Jason-2 radar altimeter non-winter heights consistently tracked the stage recorded at USGS streamgages with a standard deviation of differences (error) during the non-winter periods of less than 7%. Part of the error may be due to differences in the gage and altimeter crossing locations with respect to the range of stage change and the response to changes in discharge at the upstream and downstream locations. For the non-winter periods, the radar derived slope estimates (mean = 0.0003) were constant over the mission lifetime, and in agreement with previously measured USGS water surface slopes and slopes determined from USGS topographic maps. The accuracy of the mean of the uncalibrated daily estimates of discharge varied between reaches, ranging from 13% near Stevens Village (N = 90) to −21% at Eagle (N = 246) based on the absolute error, and 5% to −6% based on the error of the log of the estimates. Calibrating to the mean of USGS daily discharge estimates from the streamflow rating for the same period of record at each streamgage resulted in mean absolute errors ranging from 1% to 2%, and log errors ranging from 1% or less. The error pattern of the estimates shows that without calibration, even though the mean is well simulated, the high and low end values over the range of estimates may have significant bias.

Bjerklie, David M.↗

Gravitational index of the heterotic string

The fundamental heterotic string has a tower of BPS states whose supersymmetric index has an exponential growth in the charges. We construct the saddle-point of the gravitational path integral corresponding to this index. The saddle-point configuration is a supersymmetric rotating non-extremal Euclidean black hole. This configuration is singular in the two-derivative theory. We show that the addition of higher-derivative terms in four-dimensional N = 2 supergravity resolves the singularity. In doing so, we extend the recently-developed “new attractor mechanism” to include the effect of higher-derivative terms. Remarkably, the one-loop, four-derivative F-term contribution to the prepotential leads to a precise match of the gravitational and microscopic index. We also comment, using the effective theory near the horizon, on the possibility of a string-size near-extremal black hole. Our results clarify the meaning of different descriptions of this system in the literature. The thermal state transitions to a winding condensate and a gas of strings without ever reaching a small black hole, while the index is captured by the rotating Euclidean black hole solution and is constant and thus smoothly connected to the microscopic ensemble.

79 ASTRONOMY AND ASTROPHYSICS↗

Pervasive symmetry-lowering nanoscale structural fluctuations in the cuprate La 2−𝑥 ⁢Sr 𝑥 ⁢Cu⁢O 4

The cuprate superconductors are among the most widely studied quantum materials, yet there remain fundamental open questions regarding their electronic properties and the role of structural degrees of freedom. Recent neutron and x-ray scattering measurements uncovered exponential scaling with temperature of the strength of orthorhombic fluctuations in the tetragonal phase of La 2−𝑥⁢ Sr 𝑥 ⁢Cu⁢O 4 and Tl 2 ⁢Ba 2 ⁢Cu⁢O 6+𝛿 , unusual behavior that closely resembles prior results for the emergence of superconducting fluctuations, and that points to a common origin rooted in inherent correlated structural inhomogeneity. Here, in this study, we use neutron and x-ray diffuse scattering to provide further insight into structural fluctuations in La 2−𝑥 ⁢Sr 𝑥 ⁢Cu⁢O 4 . We perform measurements up to temperatures that approach the melting point of the undoped parent compound, and we investigate the effects of in situ in-plane uniaxial elastic stress and plastic deformation. Our neutron scattering results for the parent compound La 2 ⁢Cu⁢O 4 reveal that short-range orthorhombic fluctuations persist to the maximum experimental temperature of nearly 1000 K, i.e., to a significant fraction of the crystallization temperature. At this temperature, the spatial characteristic length extracted from the momentum-space data is still about three lattice constants. The neutron scattering experiment enables quasistatic discrimination and reveals that the response is increasingly dynamic at higher temperatures. We also find that neither compressive elastic stress along the tetragonal [110] direction nor irreversible plastic deformation activating the ⟨100⟩⁢[001] slip system significantly alter the robust orthorhombic fluctuations. Overall, these results support the notion that these fluctuations couple to subtle, underlying inhomogeneity that underpins the cuprate phase diagram. Finally, in La 1.8⁢ Sr 0.2⁢ Cu⁢O 4 , we uncover low-energy structural fluctuations at a nominally forbidden reflection that are distinct from the orthorhombic distortions. While the origin of these fluctuations is not clear, they might be related to the presence of extended defects such as dislocations or stacking faults.

Spieker, R. J. [Univ. of Minnesota, Minneapolis, M↗

Joint analysis of 6dFGS and SDSS peculiar velocities for the growth rate of cosmic structure and tests of gravity

ABSTRACT Measurement of peculiar velocities by combining redshifts and distance indicators is a powerful way to measure the growth rate of a cosmic structure and test theories of gravity at low redshift. Here we constrain the growth rate of the structure by comparing observed Fundamental Plane peculiar velocities for 15 894 galaxies from the 6dF Galaxy Survey (6dFGS) and Sloan Digital Sky Survey (SDSS) with predicted velocities and densities from the 2M++ redshift survey. We measure the velocity scale parameter $\beta \equiv {\Omega _{\rm m}^\gamma }/b = 0.372^{+0.034}_{-0.050}$ and $0.314^{+0.031}_{-0.047}$ for 6dFGS and SDSS, respectively, where Ωm is the mass density parameter, γ is the growth index, and b is the bias parameter normalized to the characteristic luminosity of galaxies, L*. Combining 6dFGS and SDSS, we obtain β = 0.341 ± 0.024, implying that the amplitude of the product of the growth rate and the mass fluctuation amplitude is fσ8 = 0.338 ± 0.027 at an effective redshift z = 0.035. Adopting Ωm = 0.315 ± 0.007, as favoured by Planck and using γ = 6/11 for General Relativity and γ = 11/16 for DGP gravity, we get $S_8(z=0) = \sigma _8 \sqrt{\Omega _{\rm m}/0.3} =0.637 \pm 0.054$ and 0.741 ± 0.062 for GR and DGP, respectively. This measurement agrees with other low-redshift probes of large-scale structure but deviates by more than 3σ from the latest Planck CMB measurement. Our results favour values of the growth index γ > 6/11 or a Hubble constant H0 > 70 km s−1 Mpc−1 or a fluctuation amplitude σ8 < 0.8 or some combination of these. Imminent redshift surveys such as Taipan, DESI, WALLABY, and SKA1-MID will help to resolve this tension by measuring the growth rate of cosmic structure to 1 per cent in the redshift range 0 < z < 1.

Said, Khaled↗

The Vision of Human Spaceflight

First, we live in a world where change is the norm, not the exception. The scientific revolution springing from quantum mechanics yielded new understanding of solid state physics leading to stunning advances in computation, communication, and transportation. Two World Wars and one Cold War introduced massive governmental investment in research and development. The unusual pragmatic and classless entrepreneurship of U.S. society promoted commercialization and innovative marketing of new technology. As a result, the 20th Century experienced a constantly accelerating culture of change. Those societies that accepted and embraced the new capabilities dominated commercially and militarily; those that did not fell behind. I remember when there was no color television, when there were no personal computers, when there was no email, when there was no World Wide Web, when there were no cell phones. Now many of us cannot live without these things. Change has become the measure of success. Our children anticipate the future and do not expect it to look like the past. Secondly, our elementary school students are fascinated by dinosaurs, ghosts, and space. Astronauts create excitement. None question that humans will be in space in their future. They see it every week, even every day, in stories on television. To be an astronaut is considered a legitimate ambition. They see space travel to be an adventure just as our grandparents saw exploring Africa or the polar regions to be an adventure into the unknown. Third, we live in a time when our understanding of the space environment makes us realize that the existence of our species is one large impact away from extinction. We understand that our population explosion is changing our home planet in fundamental ways and that wars over terrestrial resources may be less than two generations away. We feel more connected to our space neighborhood than ever before. Many nations of the world are looking outward toward our Moon in an unprecedented way. A lunar space mission will be launched from somewhere every year for the next decade, at least.

Mendell, Wendell↗

Anomalously Suppressed Thermal Conduction by Electron-Phonon Coupling in Charge-Density-Wave Tantalum Disulfide

Charge and thermal transport in a crystal is carried by free electrons and phonons (quantized lattice vibration), the two most fundamental quasiparticles. Above the Debye temperature of the crystal, phonon-mediated thermal conductivity ( κ L ) is typically limited by mutual scattering of phonons, which results in κ L decreasing with inverse temperature, whereas free electrons play a negligible role in κ L . Here, an unusual case in charge-density-wave tantalum disulfide (1T-TaS 2 ) is reported, in which κ L is limited instead by phonon scattering with free electrons, resulting in a temperature-independent κ L . In this system, the conventional phonon–phonon scattering is alleviated by its uniquely structured phonon dispersions, while unusually strong electron-phonon (e-ph) coupling arises from its Fermi surface strongly nested at wavevectors in which phonons exhibit Kohn anomalies. The unusual temperature dependence of thermal conduction is found as a consequence of these effects. The finding reveals new physics of thermal conduction, offers a unique platform to probe e-ph interactions, and provides potential ways to control heat flow in materials with free charge carriers. The temperature-independent thermal conductivity may also find thermal management application as a special thermal interface material between two systems when the heat conduction between them needs to be maintained at a constant level.

36 MATERIALS SCIENCE↗

An investigation of the open-loop amplification of a Reynolds number dependent process by wave distortion

The response of a constant-temperature hot-wire anemometer to sinusoidal and distorted sinusoidal acoustic oscillations is examined. The output of the anemometer is dependent upon the Reynolds number of the flow over the wire. The response is a measure of the interaction between the anemometer output and the acoustic pressure in the neighborhood of the wire. It is an open-loop prediction of the characteristics of actual closed-loop operation of a system. If the open-loop response is large enough, unstable closed-loop operation is predicted. The study was motivated by a need to investigate the stability limits of liquid-propellant rockets when perturbed by pressure oscillations. The sinusoidal and distorted sinusoidal acoustic oscillations used for this study are the same as those characteristic of unstable rocket combustion. Qualitatively, the results are similar--the response of the system to pure sinusoidal acoustic vibration of the fluid surrounding the wire is small, even when the magnitude of the acoustic pressure is quite large; but the response can be increased by as much as an order of magnitude with respect to the sinusoidal case by the addition of distortion. The amplitude and phase of the distortion component, relative to the fundamental component, are the dominant factors in the increase in the response.

Ventrice, M. B.↗

Stone-Wales defect-rich carbon-supported dual-metal single atom sites for Zn-air batteries

In this study, we aim to obtain a fundamental understanding of active sites near stone-wales (SW) defects rich nitrogen-doped graphene (DG) with specific coordination of carbon atom rings. It reveals that the SW rich defects ( e.g., pentagon (5), pentagon—octagon—pentagon ( i.e . 585), or pentagon-heptagon-heptagon-pentagon (5775) rings, appears correspondingly with carbon rings that brought active sites during catalytic reactions. Moreover, we anchored dual isolated metallic atoms (Ni/Fe) on DG support via linkers (O/N) called NiFe-DG. X-ray absorption spectroscopy indicates Ni/Fe metal single atoms are embedded via Fe-N 4 and Ni-N 4 coordination on DG surfaces. It exhibits high catalytic activity for oxygen reduction reaction (ORR) with an onset potential of 0.97 V, a half-wave potential of 0.86 V, and diffusion current density of 5.7 mA cm – 2 , which is at par with commercial Pt/C. The catalyst shows superior stability, retained 82% of the initial current density even after 12 h under an applied potential of 0.86 V. Similarly, the oxygen evolution reaction (OER) overpotential of 358 mV was achieved at 10 mA cm – 2 with a lower Tafel slope value (76 mV/dec) than commercial Pt/C. It maintains 85% stability for 12 h at a constant potential of 1.588 V, shows better stability than commercial Pt/C.

25 ENERGY STORAGE↗

Screening of Coulombic Interactions To Achieve a Higher Power Factor in Conjugated Polymers

Thermoelectric properties of conducting polymers typically suffer from molecular chain disordering, as charge transport is predominantly controlled by morphology. This is especially more problematic when counterions are introduced to tune the carrier concentration for optimal thermoelectric performance, which disturbs the morphology further. Here, in this work, we introduce a new avenue for enhancing thermoelectric properties without needing to regulate the morphology, namely, by controlling the coulombic interaction between polarons and counterions. We perform in situ de-doping thermoelectric experiments over 3 orders of magnitude change in electrical conductivity of three distinct thermoelectric polymers, namely, poly(3-hexylthiophene-2,5-diyl) (P3HT), poly[2,5-bis(3-dodecylthiophen-2-yl)thieno[3,2-b]thiophene] (PBTTT-C 12 ), and poly[2,5-(2-octyldodecyl)-3,6-diketopyrrolopyrrole-alt-5,5-(2,5-di(thien-2-yl)thieno[3,2-b]thiophene)] (OD-PDPP2T-TT) conjugated polymers, followed by grazing-incidence wide-angle X-ray scattering (GIWAXS) to study their respective morphologies. We demonstrate a 9-fold enhancement in the thermoelectric power factor in OD-PDPP2T-TT compared to PBTTT-C 12 and link it to the coulombic screening of charge carriers, including in the optimally doped regime. We support this hypothesis using Boltzmann transport equations and show that, in both P3HT and PBTTT-C 12 , as the polymer is doped, impurity scattering remains the dominant scattering mechanism, while in OD-PDPP2T-TT, the scattering mechanism changes from impurity to acoustic phonon limited, resulting in more effective screening of ionized counterions. Our results provide an additional knob to enhance the fundamental understanding of thermoelectric physics of conducting polymers and provide a pathway to achieve higher performance in the field of organic thermoelectrics.

36 MATERIALS SCIENCE↗

Cold ion beam in a storage ring as a platform for large-scale quantum computers and simulators: Challenges and directions for research and development

The purpose of this paper is to evaluate the possibility of constructing a large-scale storage-ring-type ion-trap system capable of storing, cooling, and controlling a large number of ions as a platform for scalable quantum computing (QC) and quantum simulations. In such a trap, the ions form a crystalline beam moving along a circular path with a constant velocity determined by the frequency and intensity of the cooling lasers. In this paper, we consider a large leap forward in terms of the number of ions that serve as qubits in QC, from fewer than 100 available in state of the art linear ion-trap devices today to an order of 10 5 crystallized ions in the storage-ring setup. This new trap design unifies two different concepts: the storage rings of charged particles and the linear ion traps used for QC and mass spectrometry. In this paper, we use the language of particle accelerators to discuss the ion state and dynamics. We outline the differences between the above concepts, analyze challenges of the large ring with a revolving chain of ions, and propose goals for the research and development required to enable future quantum computers with 1000 times more qubits than available today. The challenge of creating such a large-scale quantum system while maintaining the necessary coherence of the qubits and the high fidelity of quantum logic operations is significant. Performing analog quantum simulations may be an achievable initial goal for such a device. Quantum calculations and simulations of complex quantum systems will move forward both the fundamental science and the applied research. Nuclear and particle physics, many-body quantum systems, lattice gauge theories, and nuclear structure calculations are just a few examples in which a large-scale quantum simulation system will become a very powerful tool to move forward our understanding of nature.

36 MATERIALS SCIENCE↗

Summary of the Large Civil Tiltrotor (LCTR2) Engine Gearbox Study

In support of the Fundamental Aeronautics Program, Subsonic Rotary Wing Project, NASA is continuing to study the Large Civil Tiltrotor (LCTR) concept to help define/refine vehicle, system and subsystem attributes. These attributes can then be used to define performance requirements and identify new or advanced technologies to achieve an operational vehicle class. As part of this goal, NASA contracted with The Boeing Company and its subcontractor Rolls-Royce to perform an investigation of different combinations of engine and gearbox variability to achieve a maximum of 50 percent rotor tip speed reduction from hover to cruise conditions. Previous NASA studies identified the 50 percent rotor speed reduction minimized vehicle gross weight and fuel burn. The LCTR2 (LCTR-iteration 2) was the contracted study baseline for initial sizing. Rotor tip speed ratios (cruise to hover) of 100, 77, and 54 percent were analyzed for each combination of engine and gearbox speed reduction to achieve the chosen rotor tip speed ratio. Three different engine and gearbox technology levels were assumed; commercial off-the-shelf (COTS), entry-in-service (EIS) in 2025 and EIS in 2035. These technology levels were applied to determine each particular effect on vehicle gross weight and fuel burn, while other vehicle technologies were assumed constant. This report summarizes the work performed that is being put together into a comprehensive NASA contractor report. Some background on the LCTR concept and baseline vehicle will be given and then a discussion concerning the technical approach utilized. Major study assumptions and results will be presented and discussed. Finally conclusions will be drawn as well as suggestions provided for future efforts.

Snyder, Christopher A.↗

27 AlNMR chemical shift of Al(OH)$^{-}_{4}$ calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error in computed shieldings due to basis sets, approximations in the Hamiltonian, description of the wave function, and dynamic effects is nearly identical between the analyte and reference, yet if the electronic structure or sensitivity to local environment differs dramatically, this cannot be taken for granted. Detailed prior work has examined the octahedral trivalent cation Al(H 2 O)$^{3+}_{6}$, accounting for ab initio intrinsic errors. However, the use of this species as a reference for the chemically distinct tetrahedral anion Al(OH)$^{-}_{4}$ requires an understanding of how these errors cancel, in order to define the limits of accurately predicting 27 Al chemical shielding in Al(OH)$^{-}_{4}$. In this work, we estimate the absolute shielding of the 27 Al nucleus in Al(OH)$^{-}_{4}$ at the coupled cluster level (515.1± 5.3 ppm). Shielding sensitivity to the choice of method approximation and atomic basis sets used has been evaluated. Solvent and thermal effects are assessed through ensemble averaging techniques using ab-initio molecular dynamics. The contribution of each type of intrinsic error is assessed for the Al(H 2 O)$^{3+}_{6}$ and Al(OH)$^{-}_{4}$ ions, revealing significant differences that fundamentally hamper the ability to accurately calculate the 27 Al chemical shift of Al(OH)$^{-}_{4}$ from first principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗