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buhito

buhito is a Python library for graph analysis and machine learning. Graphs can represent networks with objects as nodes and their relationships as edges. buhito focuses on graphlet methods that study graphs through enumerating their component subgraphs to enable interpretable and fast models of complex systems. The package provides tools for different algorithmic designs for computing, analyzing, and applying graphlets to research problems such as machine learning, data compression, and anomaly detection in graph-structured data. A central feature is performing decomposition data analysis on graphs for machine learning models. Implemented in Python and built upon open-source scientific libraries such as NetworkX, NumPy, and SciPy, buhito provides high-performance methods for researchers exploring the mathematical and computational foundations of graphlet analysis applicable to systems of different sizes.

Pimonova, Yulia↗

Mirror monochromator

In this SBIR project, Electron Optica, Inc. (EOI) is developing a mirror electron monochromator (MirrorChrom) attachment to new and retrofitted electron microscopes (EMs) for improving the energy resolution of the EM from the characteristic range of 0.2-0.5 eV to the range of 10-50 meV. This improvement will enhance the characterization of materials by imaging and spectroscopy. In particular, the monochromator will refine the energy spectra characterizing materials, as obtained from transmission EMs [TEMs] fitted with electron spectrometers, and it will increase the spatial resolution of the images of materials taken with scanning EMs (SEMs) operated at low voltages. EOI’s MirrorChrom technology utilizes a magnetic prism to simultaneously deflect the electron beam off the axis of the microscope column by 90° and disperse the electrons in proportional to their energies into a module with an electron mirror and a knife-edge. The knife-edge cuts off the tails of the energy distribution to reduce the energy spread of the electrons that are reflected, and subsequently deflected, back into the microscope column. The knife-edge is less prone to contamination, and thereby charging, than the conventional slits used in existing monochromators, which improves the reliability and stability of the module. The overall design of the MirrorChrom exploits the symmetry inherent in reversing the electron trajectory in order to maintain the beam brightness – a parameter that impacts how well the electron beam can be focused downstream onto a sample. During phase I, EOI drafted a set of candidate monochromator architectures and evaluated the trade-offs between energy resolution and beam current to achieve the optimum design for three particular applications with market potential: increasing the spatial resolution of low voltage SEMs, increasing the energy resolution of low voltage TEMs (beam energy of 5-20 keV), and increasing the energy resolution of conventional TEMs (beam energy of 80-120 keV). Specialized software packages that have been developed by MEBS, Ltd. were used to calculate the electron optical properties of the key monochromator components: namely, the magnetic prism, the electron mirror, and the electron lenses. In the final step, these results were folded into a model describing the key electron-optical parameters of the complete monochromator. The simulations reveal that the mirror monochromator can reduce the energy spread of a Schottky electron source, an established electron emitter used widely in EMs, to 10 meV for practical beam current values and that further reduction of the energy spread down to 3 meV is possible for low current applications with a Cold Field Emitter (an electron source with 10x the brightness of a Schottky source). MirrorChroms can be designed and built to attach to different types of TEMs and SEMs, thus making them suitable for enhancing the study of the structure, composition, and bonding states of new materials at the nanoscale to advance material science research in the field of nanotechnology as well as biomedical research.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Pulse compressor with aberration correction

In this SBIR project, Electron Optica, Inc. (EOI) is developing an electron mirror-based pulse compressor attachment to new and retrofitted dynamic transmission electron microscopes (DTEMs) and ultrafast electron diffraction (UED) cameras for improving the temporal resolution of these instruments from the characteristic range of a few picoseconds to a few nanoseconds and beyond, into the sub-100 femtosecond range. The improvement will enable electron microscopes and diffraction cameras to better resolve the dynamics of reactions in the areas of solid state physics, chemistry, and biology. EOI’s pulse compressor technology utilizes the combination of electron mirror optics and a magnetic beam separator to compress the electron pulse. The design exploits the symmetry inherent in reversing the electron trajectory in the mirror in order to compress the temporally broadened beam. This system also simultaneously corrects the chromatic and spherical aberration of the objective lens for improved spatial resolution. This correction will be found valuable as the source size is reduced with laser-triggered point source emitters. With such emitters, it might be possible to significantly reduce the illuminated area and carry out ultrafast diffraction experiments from small regions of the sample, e.g. from individual grains or nanoparticles. During phase I, EOI drafted a set of candidate pulse compressor architectures and evaluated the trade-offs between temporal resolution and electron bunch size to achieve the optimum design for two particular applications with market potential: increasing the temporal and spatial resolution of UEDs, and increasing the temporal and spatial resolution of DTEMs. Specialized software packages that have been developed by MEBS, Ltd. were used to calculate the electron optical properties of the key pulse compressor components: namely, the magnetic prism, the electron mirror, and the electron lenses. In the final step, these results were folded into a model describing the key electron-optical parameters of the complete pulse compressor. The simulations reveal that the mirror pulse compressor can reduce the temporal spread of UEDs and DTEMs to the sub-100 femtosecond level for practical electron bunch sizes. EOI’s pulse compressors can be designed and built to attach to different types of UEDs and DTEMs, thus making them suitable for enhancing the study of the structure, composition, and bonding states of new materials at ultrafast time scales to advance material science research in the field of nanotechnology as well as biomedical research.

47 OTHER INSTRUMENTATION↗

Electric Form Factor of the Neutron from Asymmetry Measurements

The overwhelming majority of visible mass in the universe is composed of protons and neutrons, collectively known as nucleons, which are arguably the most important strongly interacting systems to study. A nucleon may naively be thought of as a composite object built out of three non-interacting sub-objects, known as quarks, in the large energy limit; however, the structure of the nucleon is much more complicated, and consequently far richer, than a simple valence-quark picture. There are sea quarks in addition to valence quarks that interact strongly via the exchange of gluons resulting in a complex vacuum structure, and the collective system must give rise to the observed properties of the nucleon, e.g. the radius and mass. The nucleon is the most well-studied hadron and yet there are still unresolved complexities in the calculation of properties from first principles of QCD; this represents a central problem in nuclear physics. The theoretical difficulty with the nucleon requires experimentation, which is steadily increasing the knowledge of nucleon structure and the strong interaction. The subject of this thesis pertains to nucleon electromagnetic form factors which are fundamental quantities containing information on the spatial and momentum distributions of charge and current within the nucleon. Nucleon form factors may be accessed through well-understood leading order electromagnetic processes with a leptonic probe, and provide strong constraints on testing non-perturbative QCD and nuclear structure models. The form factor ratio of the neutron has been extracted via a beam-target helicity asymmetry measurement. The Jefferson Lab Hall A experiment E02-013 ran in 2006 utilizing the 6 GeV CEBAF for its high-duty, longitudinally polarized electron beam. The double-arm coincidence experiment detected the quasielastically scattered electrons in a large angular and momentum acceptance spectrometer. The recoiling nucleons were detected and momentum analyzed in a large scintillator-iron based neutron detector. The analysis of a previously unpublished extraction of the electric form factor of the neutron is presented.

Obrecht, Richard↗

In Situ Probing and Investigation of the Crystal Growth of Highly Correlated Intermetallics

The proposal seeks to investigate the synthetic process of a new class of highly correlated intermetallics Ce n+1 Co n Ge 3n+1 (n = 1 – 6). This family of compounds is attractive as members of the series consist of subunits found in quantum materials. With our efforts to grow single crystals, we will address the fundamental questions of 1) how do crystals that are built from subunits form during crystallization and 2) what determines how these subunits arrange. We hypothesize that the complex intergrowth structures of Ce n+1 Co n Ge 3n+1 form upon cooling by the assembly of subunit-like clusters that exist prior to crystallization in the melt. The second hypothesis is layer-by-layer growth. The third hypothesis is an alternative growth mechanism, such as the conversion of metastable structure into a different structure. By understanding the assembly of subunits, strategies to affect process could emerge, which will ultimately lead to controlled heterostructural stacking of various subunits in the growth of bulk materials.

36 MATERIALS SCIENCE↗

A Deep Neural Network for Accurate and Robust Prediction of the Glass Transition Temperature of Polyhydroxyalkanoate Homo- and Copolymers

The purpose of this study was to develop a data-driven machine learning model to predict the performance properties of polyhydroxyalkanoates (PHAs), a group of biosourced polyesters featuring excellent performance, to guide future design and synthesis experiments. A deep neural network (DNN) machine learning model was built for predicting the glass transition temperature, Tg, of PHA homo- and copolymers. Molecular fingerprints were used to capture the structural and atomic information of PHA monomers. The other input variables included the molecular weight, the polydispersity index, and the percentage of each monomer in the homo- and copolymers. The results indicate that the DNN model achieves high accuracy in estimation of the glass transition temperature of PHAs. In addition, the symmetry of the DNN model is ensured by incorporating symmetry data in the training process. The DNN model achieved better performance than the support vector machine (SVD), a nonlinear ML model and least absolute shrinkage and selection operator (LASSO), a sparse linear regression model. The relative importance of factors affecting the DNN model prediction were analyzed. Sensitivity of the DNN model, including strategies to deal with missing data, were also investigated. Compared with commonly used machine learning models incorporating quantitative structure–property (QSPR) relationships, it does not require an explicit descriptor selection step but shows a comparable performance. The machine learning model framework can be readily extended to predict other properties.

quantitative structure–property relationship (QSPR↗

Extendable retractable telescopic mast for deployable structures

The Extendable and Retractable Mast (ERM) which is presently developed by Dornier in the frame of an ESA-contract, will be used to deploy and retract large foldable structures. The design is based on a telescopic carbon-fiber structure with high stiffness, strength and pointing accuracy. To verify the chosen design, a breadboard model of an ERM was built and tested under thermal vacuum (TV)-conditions. It is planned as a follow-on development to manufacture and test an Engineering Model Mast. The Engineering Model will be used to establish the basis for an ERM-family covering a wide range of requirements.

Schmid, M.↗

Static aeroelastic analysis for generic configuration aircraft

A static aeroelastic analysis capability that can calculate flexible air loads for generic configuration aircraft was developed. It was made possible by integrating a finite element structural analysis code (MSC/NASTRAN) and a panel code of aerodynamic analysis based on linear potential flow theory. The framework already built in MSC/NASTRAN was used and the aerodynamic influence coefficient matrix is computed externally and inserted in the NASTRAN by means of a DMAP program. It was shown that deformation and flexible airloads of an oblique wing aircraft can be calculated reliably by this code both in subsonic and supersonic speeds. Preliminary results indicating importance of flexibility in calculating air loads for this type of aircraft are presented.

Lee, IN↗

A soft actuation system for segmented reflector articulation and isolation

Segmented reflectors have been proposed for space based applications such as optical communication and large diameter telescopes. An actuation system for mirrors in a space based segmented mirror array was developed as part of NASA's Precision Segmented Reflector program. The actuation system, called the Articulated Panel Module (APM), provides 3 degrees of freedom mirror articulation, gives isolation from structural motion, and simplifies space assembly of the mirrors to the reflector backup truss. A breadboard of the APM was built and is described.

Agronin, Michael L.↗

Mars global reference atmosphere model (Mars-GRAM)

Mars-GRAM is an empirical model that parameterizes the temperature, pressure, density, and wind structure of the Martian atmosphere from the surface through thermospheric altitudes. In the lower atmosphere of Mars, the model is built around parameterizations of height, latitudinal, longitudinal, and seasonal variations of temperature determined from a survey of published measurements from the Mariner and Viking programs. Pressure and density are inferred from the temperature by making use of the hydrostatic and perfect gas laws relationships. For the upper atmosphere, the thermospheric model of Stewart is used. A hydrostatic interpolation routine is used to insure a smooth transition from the lower portion of the model to the Stewart thermospheric model. Other aspects of the model are discussed.

Justus, C. G.↗

Static aeroelastic analysis for generic configuration wing

A static aeroelastic analysis capability that calculates flexible air loads for generic configuration wings was developed. It was made possible by integrating a finite element structural analysis code (MSC/NASTRAN) and a panel code of aerodynamic analysis based on linear potential flow theory. The framework already built in MSC/NASTRAN was used, and the aerodynamic influence coefficient matrix was computed externally and inserted in the NASTRAN by means of a DMAP program. It was shown that deformation and flexible air loads of an oblique wing configuration including asymmetric wings can be calculated reliably by this code both in subsonic and supersonic speeds.

Lee, IN↗

Floating Potential Probe Deployed on the International Space Station

In the spring and summer of 2000, at the request of the International Space Station (ISS) Program Office, a Plasma Contactor Unit Tiger Team was set up to investigate the threat of the ISS arcing in the event of a plasma contactor outage. Modeling and ground tests done under that effort showed that it is possible for the external structure of the ISS to become electrically charged to as much as -160 V under some conditions. Much of this work was done in anticipation of the deployment of the first large ISS solar array in November 2000. It was recognized that, with this deployment, the power system would be energized to its full voltage and that the predicted charging would pose an immediate threat to crewmembers involved in extravehicular activities (EVA's), as well as long-term damage to the station structure, were the ISS plasma contactors to be turned off or stop functioning. The Floating Potential Probe was conceived, designed, built, and deployed in record time by a crack team of scientists and engineers led by the NASA Glenn Research Center in response to ISS concerns about crew safety.

Ferguson, Dale C.↗

Optimizing Terrain Mapping and Landing Site Detection for Autonomous UAVs

The next generation of Mars rotorcrafts requires on-board autonomous hazard avoidance landing. To this end, this work proposes a system that performs continuous multi- resolution height map reconstruction and safe landing spot detection. Structure-from-Motion measurements are aggregated in a pyramid structure using a novel Optimal Mixture of Gaus- sians formulation that provides a comprehensive uncertainty model. Our multiresolution pyramid is built more efficiently and accurately than past work by decoupling pyramid filling from the measurement updates of different resolutions.To detect the safest landing location, after an optimized hazard segmentation, we use a mean shift algorithm on multiple distance transform peaks to account for terrain roughness and uncertainty. The benefits of our contributions are evaluated on real and synthetic flight data.

Brockers, Roland↗

Antireflective nanostructured zinc oxide arrays produced by pulsed electrodeposition

Conditions for the pulsed electrochemical deposition of nanostructured zinc oxide arrays with a certain morphology, crystal structure, and optical properties from aqueous electrolytes onto substrates of transparent electrically conducting tin dioxide and on single-crystal silicon wafers with built-in homojunctions are studied in order to develop antireflection coatings for solar cells. It is shown that it is possible to obtain single-layer planar antireflection coatings or arrays of nanorods of this material, both having the form of hexagonal prisms and exhibiting the moth-eye effect.

36 MATERIALS SCIENCE↗

Optimal width of quasicrystalline slabs of dielectric cylinders to microwave radiation transmission contrast

Light confinement induced by resonant states in aperiodic photonic structures is interesting for many applications. A particular case of these resonances can be found in 2D quasicrystalline arrangements of dielectric cylinders. These systems present a rather isotropic band gap as well as isolated in-gap photonic states (as a result of spatially localized resonances). These states are built by high symmetry polygonal clusters that can be regarded as photonic molecules. In this paper, we study the transmission properties of a slab of glass cylinders arranged in approximants of the decagonal quasicrystalline structure. In particular, we investigate the influence of the slab width in the transmission contrast between the states and the gap. The study is both experimental and numerical in the microwave regime. We find that the best transmission contrast is found for a width of around three times the radiation wavelength. The transmission in the band gap region is mediated by the resonances of the photonic molecules. If the samples are thin enough, they become transparent except around a resonance of the photonic molecule which reflects the incoming light.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

High-resolution infrared spectroscopy of jet cooled CH 2 Br radicals: The symmetric CH stretch manifold and absence of nuclear spin cooling

Direct laser absorption of a slit supersonic discharge expansion provides the first high-resolution spectroscopic results on the symmetric CH stretch excitation (ν 1 ) of the bromomethyl (CH 2 Br) radical in the ground electronic state. Narrowband (<1 MHz) mid-infrared radiation is produced by difference-frequency generation of two visible laser beams, with the open shell halohydrocarbon radical generated by electron dissociative attachment of CH 2 Br 2 in a discharge and rapidly cooled to T rot = 18 ± 1 K in the subsequent slit-jet supersonic expansion. A rovibrational structure in the radical spectrum is fully resolved, as well as additional splittings due to spin-rotation effects and 79 Br/ 81 Br isotopologues in natural abundance. Spectroscopic constants and band origins are determined by fitting the transition frequencies to a non-rigid Watson Hamiltonian, yielding results consistent with a vibrationally averaged planar radical and an unpaired electron in the out-of-plane p π orbital. Additionally, extensive satellite band structure from a vibrational hot band is observed and analyzed. The hot band data is compared to CFOUR/VPT2 (CCSD(T)cc-pVQZ) ab initio anharmonic predictions of the vibration rotation alpha matrix, which permits unambiguous assignment to CH 2 symmetric-stretch excitation built on the singly excited CH 2 out-of-plane bending mode (ν 1 + ν 4 ← ν 4 ). Longitudinal cooling of the Doppler width in the slit-jet expansion geometry also reveals partially resolved hyperfine structure on transitions out of the lowest angular momentum states in excellent agreement with predictions based on microwave studies. High level ab initio MOLPRO calculations [CCSD(T)-f12b/VnZ-f12 (n = 3, 4, CBS)] are also performed with explicitly correlated f12 electron methods for the out-of-plane CH 2 bending mode over the halogen series CH 2 X (X = F, Cl, Br, I), which clearly reveals a non-planar geometry for X = F (with a ΔE ≈ 0.3 kcal/mol barrier) and yet planar equilibrium geometries for X = Cl, Br, and I. Finally, a detailed Boltzmann analysis of the transition intensities provides support for negligible collisional equilibration of the entangled H atom nuclear spin states on the few hundred microsecond time scale and high collision densities of a slit supersonic expansion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A first site of galaxy cluster formation: complete spectroscopy of a protocluster at z = 6.01

We performed a systematic spectroscopic observation of a protocluster at z = 6.01 in the Subaru Deep Field. We took spectroscopy for all 53 i' dropout galaxies down to z' = 27.09 mag in/around the protocluster region. From these observations, we confirmed that 28 galaxies are at z ∼ 6, 10 of which are clustered in a narrow redshift range of Δz < 0.06. To trace the evolution of this primordial structure, we applied the same i' dropout selection and the same overdensity measurements used in the observations to a semi-analytic model built upon the Millennium Simulation. We obtain a relation between the significance of overdensities observed at z ∼ 6 and the predicted dark matter halo mass at z = 0. This protocluster with 6σ overdensity is expected to grow into a galaxy cluster with a mass of ∼5 × 10{sup 14} M {sub ☉} at z = 0. Ten galaxies within 10 comoving Mpc of the overdense region can, with more than an 80% probability, merge into a single dark matter halo by z = 0. No significant differences appeared in UV and Lyα luminosities between the protocluster and field galaxies, suggesting that this protocluster is still in the early phase of cluster formation before the onset of any obvious environmental effects. However, further observations are required to study other properties, such as stellar mass, dust, and age. We do find that galaxies tend to be in close pairs in this protocluster. These pair-like subgroups will coalesce into a single halo and grow into a more massive structure. We may witness an onset of cluster formation at z ∼ 6 toward a cluster as seen in local universe.

79 ASTRONOMY AND ASTROPHYSICS↗

What are hot and what are not in an urban landscape: quantifying and explaining the land surface temperature pattern in Beijing, China

Understanding how landscape components affect the urban heat islands is crucial for urban ecological planning and sustainable development. The purpose of this research was to quantify the spatial pattern of land surface temperatures (LSTs) and associated heat fluxes in relation to land-cover types in Beijing, China, using portable infrared thermometers, thermal infrared imagers, and the moderate resolution imaging spectroradiometer. The spatial differences and the relationships between LSTs and the hierarchical landscape structure were analyzed with in situ observations of surface radiation and heat fluxes. Large LST differences were found among various land-use/land-cover types, urban structures, and building materials. Within the urban area, the mean LST of urban impervious surfaces was about 6–12°C higher than that of the urban green space. LSTs of built-up areas were on average 3–6°C higher than LSTs of rural areas. The observations for surface radiation and heat fluxes indicated that the differences were caused by different fractions of sensible heat or latent heat flux in net radiation. LSTs decreased with increasing elevation and normalized difference vegetation index. Variations in building materials and urban structure significantly influenced the spatial pattern of LSTs in urban areas. By contrast, elevation and vegetation cover are the major determinants of the LST pattern in rural areas. In summary, to alleviate urban heat island intensity, urban planners and policy makers should pay special attention to the selection of appropriate building materials, the reasonable arrangement of urban structures, and the rational design of landscape components.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗