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At least 1,099 records · Page 61

Quality Assessment of Molten Salt Thermochemical Property Data

Recommendations are made to enhance user confidence in property values included in the Molten Salt Thermal Database-Thermochemical Properties (MSTDB-TC). Specifically, it is recommended that all available measured values be included with a transparent assessment of each to arrive at a preferred value for each salt composition in the database. The use of a quality assessment and ranking system is recommended for data and property values compiled in the MSTDB-TC that is analogous to the approach developed for data and property values included in the MSTDB-Thermophysical Properties (TP) database. The approach includes assessments of five features of data collection: the method used to measure the property value, calibration of devices used to make the measurements, the quantified uncertainty of the results, control of the environmental conditions, and determination of the salt composition. The quality of each facet is ranked as High, Moderate, or Incomplete based on objective metrics. The overall quality of the dataset is ranked based on rankings of the five data features and traceability of the reported property value, with rankings of A and B indicating the data and property value are deemed suitable for quantitative use, C indicating the value is computed and not validated and U indicating uncertainties restrict the recommended use to qualitative purposes. Sufficient information should be provided or cited within each data set included in the database to verify the reported property value. The recommended approach is suitable for assessing data already in the MSTDB-TC and screening new entries.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Laser diagnostics for microgravity droplet studies

An instrument has been designed, built, and tested for performing laser diagnostic measurements of droplet combustion in low-gravity-flight aircraft. Nonintrusive measurements are of particular importance for droplet combustion (the simplest example of non-premixed combustion) and transport in microgravity environments, where physical contact would introduce an unacceptable level of perturbations. The resolution of these diagnostics can also isolate transport to length scales much smaller than the droplet diameter. These techniques can be configured to instantaneously map an entire flow field in two and three dimensions, providing either qualitative or quantitative information on the distribution of a desired scalar or vector quantity. Detailing the gas-phase flow field and position of the flame front can be achieved using planar laser-induced fluorescence (PLIF) of OH or another flame front marker. An alternative approach is to obtain LIF from a diagnostic seed included in the liquid phase fuel; it would be consumed at the flame front. The main advantage to this approach is that it is easier to choose the wavelength of the molecular absorption which coincides with convenient laser wavelengths rather than finding lasers which can be configured to access OH. Our present method uses a nitrogen-pumped dye laser tuned to a sodium absorption and addition of small concentrations of NaCl to the fuel. Particle image velocimetry (PIV) is a laser-based technique which has recently had its practicality greatly enhanced by the development of high-resolution CCD cameras and the increase in speed and capacity of computer systems. With this technique, a seeded flow is illuminated with a double-pulsed laser sheet to generate a double exposure image on a film or CCD camera. Computer analysis of the image is used to determine the particle velocity vectors and, thus, the gas velocity within the plane of the laser sheet. Our current experiment uses PIV for measuring relative droplet gas-phase velocities in a parabolic flight environment. The results show successful application of PLIF relative to luminosity and radical emission near 308 nm. PIV results are less successful due to gas thermal expansion deflecting the seed particles away from the measurement volume. PIV is applicable for measurements in the absence of combustion.

Winter, Michael↗

Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands

The chemical bonding of actinide ions with arene and borohydride ligands is explored via quantum chemical methods to understand how the transuranium elements interact with softdonor ligands. Specifically, the [An(C 6 Me 6 )(BH 4 ) 3 ] complexes (An = U, Np, and Pu) and their reduced congeners are studied. Density functional theory (DFT) shows that the metal–ligand interactions in the neutral complexes are governed by electrostatic interactions. Both DFT and complete active space (CASSCF) results show that as one moves from U to Pu, the 5f-orbitals are stabilized leading to a poorer energy match with the ligand orbitals. This contributes to progressively weaker metal-arene and metal-borohydride interactions across the series due to a decrease in energy-driven covalency. A reduction in orbital contributions to bonding is obtained for the transuranium-arene interactions as well. Upon reduction, the arene is reduced, forming a δ-bond. This causes the An–arene distances to contract by 0.1–0.2 Å compared to the neutral complexes. The ground state is assigned as the intermediate-spin state where the arene radical is antiferromagnetically coupled to the metal-centered f-electrons in Np and Pu. On the other hand, the ferromagnetically and antiferromagnetically coupled states are close in energy in the uranium complex, but do not mix when spin– orbit coupling is included using a state-interaction approach (SO-CASPT2). The population of the CASSCF δ*-antibonding natural orbital increases from U to Pu consistent with the increased An–arene distances, weaker interactions, and decreasing covalency across the series. Although the An–B distance increases by ca. 0.06 Å upon reduction, both the neutral and reduced species involve an An(III)–borohydride bond and as such are qualitatively similar. The Np complexes can be assigned to have slightly weaker bonding than the uranium analogs but are overall “uranium-like”. The Pu complexes are predicted to have less covalent contributions to bonding in both the Pu–arene and Pu–borohydride interactions; however, the Pu–arene interaction is predicted to be particularly weak.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A full-ring variable-aperture cadmium zinc telluride system for whole-body single photon emission computed tomography: realistic simulations with phantoms

Single photon emission computed tomography (SPECT) is an imaging modality that has demonstrated its utility in a number of clinical indications. Despite this progress, a high sensitivity, high spatial resolution, multi-tracer SPECT with a large field of view suitable for whole-body imaging of a broad range of radiotracers for theranostics is not available. Purpose We have designed a cadmium zinc telluride (CZT) variable-aperture full-ring SPECT scanner instrumented with a broad-energy tungsten collimator intended to fill this technological gap. The final purpose is to provide a multi-tracer solution for brain and whole-body imaging. Our static SPECT scanner breaks the paradigm of the standard dual- and triple-head rotational SPECT systems, utilizing a larger detector area in each scan increasing the sensitivity. We provide a demonstration of the performance of our design using a realistic model of our detector with simulated body-sized 99mTc phantoms. Methods We developed a realistic model of our detector by using a combination of a Geant4 Monte Carlo simulation and a CZT detector response model based on a finite element model. Our approach models the characteristic low-energy tail effect in CZT that noticeably affects the sensitivity and the quality of the scatter correction in CZT detectors. We implement a modified dual energy window scatter correction adapted to include the CZT low-energy tail effect. A dedicated correction is also developed to eliminate the undesirable truncation observed in images given the presence of detector edges and gaps between detectors, due to the non-rotational nature of our device. Corrections for the attenuation, detector response and the presence of collimators are also included. The images are reconstructed using the maximum-likelihood expectation-maximization algorithm implemented in the reconstruction open software STIR. Detector and reconstruction performance are characterized with a Derenzo phantom and a body-sized National Electrical Manufacturers Association (NEMA) Image Quality (IQ) phantom containing 99mTc. Results Our SPECT design can resolve 6.4mm rods in a Derenzo phantom and obtain a good image contrast with the IQ phantom. Explicit testing of the gap and edge correction is provided, showing an excellent performance in eliminating the image truncation artifacts. Our modified scatter correction shows no overestimation of the contrast-recovery ratio for our realistic CZT detector model, as opposed to the cases without correction and with a standard dual-energy window scatter correction. Conclusions In this paper, we further demonstrate the performance of our design for whole-body imaging purposes. This adds to our previous demonstration of improved qualitative and quantitative 99mTc imaging for brain perfusion and 123I imaging for dopamine transport with respect to state-of-the-art NaI dual-head cameras. We show that our design performs similarly to the VERITON SPECT from Spectrum Dynamics, a commercial full-ring CZT SPECT camera, with the potential advantage of the broader energy range of application given by our custom-design tungsten collimators. Here, our device combines high sensitivity and image resolution with a broad-energy imaging application for the purpose of clinical imaging and theranostics of emerging radionuclides.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Proton affinities of pertechnetate (TcO 4 - ) and perrhenate (ReO 4 - )

The anions pertechnetate, TcO 4 - , and perrhenate, ReO 4 - , exhibit very similar chemical and physical properties. Revealing and understanding disparities between them enhances fundamental understanding of both. Electrospray ionization generated the gas-phase proton bound dimer (TcO 4 - )(H + )(ReO 4 - ). Collision induced dissociation of the dimer yielded predominantly HTcO 4 - and ReO 4 - , which according to Cooks’ kinetic method indicates that the proton affinity (PA) of TcO 4 - is greater than that of Re O 4 - . Density functional theory computations agree with the experimental observation, providing PA[TcO 4 - ] = 300.1 kcal mol -1 and PA[ReO 4 - ] = 297.2 kcal mol -1 . Attempts to rationalize these relative PAs based on elementary molecular parameters such as atomic charges indicate that the entirety of bond formation and concomitant bond disruption needs to be considered to understand the energies associated with such protonation processes. Although in both the gas and solution phases, TcO 4 - is a stronger base than ReO 4 - , it is noted that the significance of even such qualitative accordance is tempered by the very different natures of the underlying phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Numerical investigation of three-dimensional flow separation using the boundary layer equations

The steady, incompressible, three-dimensional laminar and turbulent boundary-layer equations are solved in a streamline coordinate system and in a self-adaptive grid system using Matsuno's finite difference method. Techniques are described for calculating laminar and turbulent separation using the boundary-layer equations. Any type (bubble type or free vortex-layer type) of major separation line can be calculated at an angle of attack on ellipsoids of revolution by this boundary layer code. Results are presented for ellipsoids of revolution at angles of attack up to 45 degrees. Agreements with other numerical and experimental results are very good for laminar flows. Turbulent flows are also investigated with algebraic turbulence models proposed by Rotta and Cebeci and Smith. Good agreement with experimental results was obtained at a small angle of attack (10 degrees) but only qualitative agreement was obtained at a high angle of attack (30 degrees) for turbulent flow on a 6:1 ellipsoid of revolution.

Wie, Yong-Sun↗

Implications of Projected Climate Change for Groundwater Recharge in the Western United States

Existing studies on the impacts of climate change on groundwater recharge are either global or basin/ location-specific. The global studies lack the specificity to inform decision making, while the local studies do little to clarify potential changes over large regions (major river basins, states, or groups of states), a scale often important in the development of water policy. An analysis of the potential impact of climate change on groundwater recharge across the western United States (west of 100 degrees longitude) is presented synthesizing existing studies and applying current knowledge of recharge processes and amounts. Eight representative aquifers located across the region were evaluated. For each aquifer published recharge budget components were converted into four standard recharge mechanisms: diffuse, focused, irrigation, and mountain-systems recharge. Future changes in individual recharge mechanisms and total recharge were then estimated for each aquifer. Model-based studies of projected climate-change effects on recharge were available and utilized for half of the aquifers. For the remainder, forecasted changes in temperature and precipitation were logically propagated through each recharge mechanism producing qualitative estimates of direction of changes in recharge only (not magnitude). Several key patterns emerge from the analysis. First, the available estimates indicate average declines of 10-20% in total recharge across the southern aquifers, but with a wide range of uncertainty that includes no change. Second, the northern set of aquifers will likely incur little change to slight increases in total recharge. Third, mountain system recharge is expected to decline across much of the region due to decreased snowpack, with that impact lessening with higher elevation and latitude. Factors contributing the greatest uncertainty in the estimates include: (1) limited studies quantitatively coupling climate projections to recharge estimation methods using detailed, process-based numerical models; (2) a generally poor understanding of hydrologic flowpaths and processes in mountain systems; (3) difficulty predicting the response of focused recharge to potential changes in the frequency and intensity of extreme precipitation events; and (4) unconstrained feedbacks between climate, irrigation practices, and recharge in highly developed aquifer systems.

longitude↗

Aeroelastic Analysis of the NASA/ARMY/MIT Active Twist Rotor

Aeroelastic modeling procedures used in the design of a piezoelectric controllable twist helicopter rotor wind tunnel model are described. Two aeroelastic analysis methods developed for active twist rotor studies, and used in the design of the model blade, are described in this paper. The first procedure uses a simple flap-torsion dynamic representation of the active twist blade, and is intended for rapid and efficient control law and design optimization studies. The second technique employs a commercially available comprehensive rotor analysis package, and is used for more detailed analytical studies. Analytical predictions of hovering flight twist actuation frequency responses are presented for both techniques. Forward flight fixed system nP vibration suppression capabilities of the model active twist rotor system are also presented. Frequency responses predicted using both analytical procedures agree qualitatively for all design cases considered, with best correlation for cases where uniform blade properties are assumed.

Wilkie, W. Keats↗

Small Particle Glovebox Experiments - Preliminary Results

A substantial portion of the asteroid samples returned by the HAYABUSA2 and OSIRIS-REx missions will consist of small (submm) components (due to the collection of those particles on the asteroid surface and due to the fragmenting of larger, friable material post-collection). In order to minimize the alteration/oxidation of asteroid regolith, the bulk collections will be stored and curated in nitrogen purged gloveboxes. The processing of small particles in an N2 glovebox will present challenges that are different from those experienced during lunar and meteorite sample processing. Particles in this size range are susceptible to unpredictable electrostatic charging that can result in sample loss during processing operations. Methods for the handling of sub-mm particles have been well developed for environments with ambient atmospheric conditions and relative humidity (RH) ranges between 40-70%. In such conditions, a number of factors can be successfully employed to minimize the effects of triboelectric charging, including the use of Po-210 sources that neutralize excess charge and the utilization of conductive manipulation tools and sample substrates. However, relative humidity levels above 40% also contribute significantly to dissipation of triboelectric effects. We had not previously investigated our charge mitigation methods in a completely dry, nitrogen-purged environment, or whether they would be sufficient in enabling the successful processing of sub-mm samples. Current glovebox configurations in use in our lunar and meteorite curation laboratories are optimized for the processing of macroscopic samples and tools; these glovebox designs are likely unsuitable for the processing of collections for which the bulk collection is comprised of sub-mm components. Small particle sample preparation requires the use of an optical magnification instrument – typically a stereo binocular microscope with at least 20x magnification. Current glovebox designs are not optimized for the utilization or integration of stereo microscopes; while many current cabinets include microscope viewports that enable the use of small, externally mounted stereo microscopes, the focusing methods (usually involving the use of a lab jack) lack the fidelity and precision required for small particle manipulation and imaging. Working distances of higher (>50x magnification) objective lenses may preclude the external use of a stereo microscope through a viewport; in order to successfully manipulate and image very small (< 20m) particles, stereo and digital microscope systems that are integrated within the glovebox should be investigated. Finally, ergonomic considerations for small particle work within a glovebox must be considered to minimize risk of injury to sample processors. In order to investigate some of the unknown parameters relating to small particle processing within an N2 glovebox, we conducted preliminary, qualitative experiments utilizing a small lunar cabinet that was originally used for film development.

C. J. Snead↗

Di-nucleons do not form bound states at heavy pion mass

We perform a high-statistics lattice QCD calculation of the low-energy two-nucleon scattering amplitudes. To address discrepancies in the literature, the calculation is performed at a heavy pion mass in the limit that the light quark masses are equal to the physical strange quark mass, 𝑚 𝜋 = 𝑚 𝐾 ≃ 714 MeV. Using a state-of-the-art momentum space method, we rule out the presence of a bound di-nucleon in both the isospin 0 (deuteron) and 1 (di-neutron) channels, in contrast with many previous results that made use of compact hexaquark creation operators. To diagnose the discrepancy, we add such hexaquark interpolating operators to our basis and find that they do not affect the determination of the two-nucleon finite-volume spectrum, and thus they do not couple to deeply bound di-nucleons that are missed by the momentum-space operators. Furthermore, we perform a high-statistics calculation of the HAL QCD potential on the same gauge ensembles and find qualitative agreement with our main results. We conclude that di-nucleons do not form bound states at heavy pion masses and that previous identification of deeply bound di-nucleons must have arisen from a misidentification of the spectrum from off-diagonal elements of a correlation function.

Physics - Physics of elementary particles and fiel↗

Analysis of two-dimensional incompressible flow past airfoils using unsteady Navier-Stokes equations

The conservative form of the unsteady Navier-Stokes equations in terms of vorticity and stream function in generalized curvilinear coordinates are used to analyze the flow structure of steady separation and unsteady flow with massive separation. The numerical method solves the discretized equations using an ADI-BGE method. The method is applied to a symmetric 12 percent thick Joukowski airfoil. A conformal clustered grid is generated; several 1-D stretching transformations are used to obtain a grid that attempts to resolve many of the multiple scales of the unsteady flow with massive separation, while maintaining the transformation metrics to be smooth and continuous in the entire flow field. Detailed numerical results are obtained for three flow configurations (1) Re = 1000, alpha = 5 deg, (2) Re = 1000, alpha = 15 deg, (3) Re = 10,000, alpha = 5 deg. No artificial dissipation was added; however, lack of a fine grid in the normal direction has presently led to results which are considered qualitative, especially for case (3).

Ghia, K. N.↗

Analysis of two-dimensional incompressible flow past airfoils using unsteady Navier-Stokes equations

The conservative form of the unsteady Navier-Stokes equations in terms of vorticity and stream function in generalized curvilinear coordinates are used to analyze the flow structure of steady separation and unsteady flow with massive separation. The numerical method solves the discretized equations using an ADI-BGE method. The method is applied to a symmetric 12 percent thick Joukowski airfoil. A conformal clustered grid is generated; several 1-D stretching transformations are used to obtain a grid that attempts to resolve many of the multiple scales of the unsteady flow with massive separation, while maintaining the transformation metrics to be smooth and continuous in the entire flow field. Detailed numerical results are obtained for three flow configurations (1) Re = 1000, alpha = 5 deg., (2) Re =1000, alpha = 15 deg., (3) Re = 10,000, alpha = 5 deg. No artificial dissipation was added; however, lack of a fine grid in the normal direction has presently led to results which are considered qualitative, especially for case (3).

Ghia, K. N.↗

The time-delay spectrum of GX 5-1 in its horizontal branch

Using a cross-spectral technique we investigate time delays between intensity variations of GX 5-1 in 10 X-ray spectral channels. The data were taken during a 1989 Ginga observation during which the source was in its horizontal-branch spectral state. We develope a new method to measure 'time-delay spectra' in fixed Fourier frequency ranges and use it to determine the energy and intensity dependence of time delays in the low-frequency noise (nu less than 2 Hz), the horizontal branch quasi-periodic oscillations (QPO), and the QPO second harmonic. These are the first time-delay spectra of a Z-source in its horizontal branch, and the first detection of time delays in the second harmonic. We consider two mechanisms for the production of the time lags: Comptonization and evolving shots. We perform Monte Carlo simulations of Compton scattering in a homogeneous, isotropic, central corona and show that it qualitatively explain the observed energy and time-delay spectra, but that it cannot explain the differences in the QPO first and second harmomnic time-delay spectra, nor the observed dependence of the QPO fractional rms variability upon energy. We consider implications of our results for millisecond pulsar searches in low-mass X-ray binaries.

Vaughan, B.↗

Quantifying Spatial and Seasonal Variability in Atmospheric Ammonia with In Situ and Space-Based Observations

Ammonia plays an important role in many biogeochemical processes, yet atmospheric mixing ratios are not well known. Recently, methods have been developed for retrieving NH3 from space-based observations, but they have not been compared to in situ measurements. We have conducted a field campaign combining co-located surface measurements and satellite special observations from the Tropospheric Emission Spectrometer (TES). Our study includes 25 surface monitoring sites spanning 350 km across eastern North Carolina, a region with large seasonal and spatial variability in NH3. From the TES spectra, we retrieve a NH3 representative volume mixing ratio (RVMR), and we restrict our analysis to times when the region of the atmosphere observed by TES is representative of the surface measurement. We find that the TES NH3 RVMR qualitatively captures the seasonal and spatial variability found in eastern North Carolina. Both surface measurements and TES NH3 show a strong correspondence with the number of livestock facilities within 10 km of the observation. Furthermore, we find that TES H3 RVMR captures the month-to-month variability present in the surface observations. The high correspondence with in situ measurements and vast spatial coverage make TES NH3 RVMR a valuable tool for understanding regional and global NH3 fluxes.

Pinder, Robert W.↗

Towards the Accurate Thermodynamic Characterization of Enzyme Reaction Mechanisms

We employed QM/MM molecular dynamics (MD) simulations to characterize the rate-limiting step of the glycosylation reaction of pancreatic α-amylase with combined DFT/molecular dynamics methods (PBE/def2-SVP : AMBER). Upon careful choice of four starting active site conformations based on thorough reactivity criteria, Gibbs energy profiles were calculated with umbrella sampling simulations within a statistical convergence of 1 -2 kcal · mol -1 . Nevertheless, Gibbs activation barriers and reaction energies still varied from 11.0 to 16.8 kcal · mol -1 and -6.3 to +3.8 kcal · mol -1 depending on the starting conformations, showing that despite significant state-of-the-art QM/MM MD sampling (0.5 ns/profile) the result still depends on the starting structure. In conclusion, the results supported the one step dissociative mechanism of Asp197 glycosylation preceded by an acid-base reaction by the Glu233, which are qualitatively similar to those from multi-PES QM/MM studies, and thus support the use of the latter to determine enzyme reaction mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Phase diagram of the Su-Schrieffer-Heeger-Hubbard model on a square lattice

The Hubbard and Su-Schrieffer-Heeger (SSH) Hamiltonians are iconic models for understanding the qualitative effects of electron-electron and electron-phonon interactions, respectively. In the two-dimensional square lattice Hubbard model at half filling, the on-site Coulomb repulsion U between up and down electrons induces antiferromagnetic (AFM) order and a Mott insulating phase. On the other hand, for the SSH model, there is an AFM phase when the electron-phonon coupling λ is less than a critical value λ c and a bond order wave when λ > λ c . In this Letter, we perform numerical studies on the square lattice optical Su-Schrieffer-Heeger-Hubbard Hamiltonian, which combines both interactions. We use the determinant quantum Monte Carlo method which does not suffer from the fermionic sign problem at half filling. We map out the phase diagram and find that it exhibits a direct first-order transition between an antiferromagnetic phase and a bond-ordered wave as λ increases. Here, the AFM phase is characterized by two different regions. At smaller λ the behavior is similar to that of the pure Hubbard model; the other region, while maintaining long-range AFM order, exhibits larger kinetic energies and double occupancy, i.e., larger quantum fluctuations, similar to the AFM phase found in the pure SSH model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Di-nucleons do not form bound states at heavy pion mass

We perform a high-statistics lattice QCD calculation of the low-energy two-nucleon scattering amplitudes. In order to address discrepancies in the literature, the calculation is performed at a heavy pion mass in the limit that the light quark masses are equal to the physical strange quark mass, $m_π= m_K \simeq 714 $ MeV. Using a state-of-the-art momentum space method, we rule out the presence of a bound di-nucleon in both the isospin 0 (deuteron) and 1 (di-neutron) channels, in contrast with many previous results that made use of compact hexaquark creation operators. In order to diagnose the discrepancy, we add such hexaquark interpolating operators to our basis and find that they do not affect the determination of the two-nucleon finite volume spectrum, and thus they do not couple to deeply bound di-nucleons that are missed by the momentum-space operators. Further, we perform a high-statistics calculation of the HAL QCD potential on the same gauge ensembles and find qualitative agreement with our main results. We conclude that two-nucleons do not form bound states at heavy pion masses and that previous identification of deeply bound di-nucleons must have arisen from a misidentification of the spectrum from off-diagonal elements of a correlation function.

FOS: Physical sciences↗

A Methodology for Multiple Rule System Integration and Resolution Within a Singular Knowledge Base

Expert Systems which support knowledge representation by qualitative modeling techniques experience problems, when called upon to support integrated views embodying description and explanation, especially when other factors such as multiple causality, competing rule model resolution, and multiple uses of knowledge representation are included. A series of prototypes are being developed to demonstrate the feasibility of automating the process of systems engineering, design and configuration, and diagnosis and fault management. A study involves not only a generic knowledge representation; it must also support multiple views at varying levels of description and interaction between physical elements, systems, and subsystems. Moreover, it will involve models of description and explanation for each level. This multiple model feature requires the development of control methods between rule systems and heuristics on a meta-level for each expert system involved in an integrated and larger class of expert system. The broadest possible category of interacting expert systems is described along with a general methodology for the knowledge representation and control of mutually exclusive rule systems.

Kautzmann, Frank N., III↗