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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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NASA NTRS1995

Stereo-Based Region-Growing using String Matching

We present a novel stereo algorithm based on a coarse texture segmentation preprocessing phase. Matching is performed using a string comparison. Matching sub-strings correspond to matching sequences of textures. Inter-scanline clustering of matching sub-strings yields regions of matching texture. The shape of these regions yield information concerning object's height, width and azimuthal position relative to the camera pair. Hence, rather than the standard dense depth map, the output of this algorithm is a segmentation of objects in the scene. Such a format is useful for the integration of stereo with other sensor modalities on a mobile robotic platform. It is also useful for localization; the height and width of a detected object may be used for landmark recognition, while depth and relative azimuthal location determine pose. The algorithm does not rely on the monotonicity of order of image primitives. Occlusions, exposures, and foreshortening effects are not problematic. The algorithm can deal with certain types of transparencies. It is computationally efficient, and very amenable to parallel implementation. Further, the epipolar constraints may be relaxed to some small but significant degree. A version of the algorithm has been implemented and tested on various types of images. It performs best on random dot stereograms, on images with easily filtered backgrounds (as in synthetic images), and on real scenes with uncontrived backgrounds.

Mandelbaum, Robert↗
DOE OSTI2023

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Approximate solutions to the ab initio electronic structure problem have been a focus of theoretical and computational chemistry research for much of the past century, with the goal of predicting relevant energy differences to within “chemical accuracy” (1 kcal/mol). For small organic molecules, or in general, for weakly correlated main group chemistry, a hierarchy of single-reference wave function methods has been rigorously established, spanning perturbation theory and the coupled cluster (CC) formalism. For these systems, CC with singles, doubles, and perturbative triples is known to achieve chemical accuracy, albeit at O(N7) computational cost. In addition, a hierarchy of density functional approximations of increasing formal sophistication, known as Jacob’s ladder, has been shown to systematically reduce average errors over large datasets representing weakly correlated chemistry. However, the accuracy of such computational models is less clear in the increasingly important frontiers of chemical space including transition metals and f-block compounds, in which strong correlation can play an important role in reactivity. A stochastic method, phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC), has been shown to be capable of producing chemically accurate predictions even for challenging molecular systems beyond the main group, with relatively low O(N3 − N4) cost and near-perfect parallel efficiency. Herein, we present our perspectives on the past, present, and future of the ph-AFQMC method. We focus on its potential in transition metal quantum chemistry to be a highly accurate, systematically improvable method that can reliably probe strongly correlated systems in biology and chemical catalysis and provide reference thermochemical values (for future development of density functionals or interatomic potentials) when experiments are either noisy or absent. Finally, we discuss the present limitations of the method and where we expect near-term development to be most fruitful.

Chemistry↗
DOE OSTI2023

Multipoint Observations of Dispersive Scale Alfvénic Field‐Line Resonances Associated With Substorm Auroral Beads

We present a case study of the field-aligned current (FAC) systems that transpire within the high-altitude auroral acceleration region of an “auroral bead” initiated double oval substorm observed on 23 February 2001 by the Cluster fleet. Conjunctive Cluster measurements and auroral images from IMAGE reveal that auroral bead current system formation and evolution is a multi-scale, injection-mediated process. The FACs at large scales vary on substorm evolution time scales (~minutes) in response to the injection and evolution of hotter denser magnetospheric plasma. Embedded within the large-scale FACs are intense short-scale (≲ few 10s of km) currents comprising dispersive scale Alfvén wave (DAW) fluctuations. The DAWs are a complex mixture of ingoing and reflected components that regularly interfere to form a broad spectrum of kinetic (dispersive) scale Alfvénic field-line resonances (KFLRs). The Alfvénic currents appear as a nested series of upward and downward FAC densities with amplitudes reaching a few 100 nA/m 2 . Energized field-aligned or counterstreaming electrons near keV energies and below are observed with parallel skews that vary in concert with variations in the DAW current sense. Positive correlations between DAW electric field energy densities and the energies of energized H + , He + , and O + outflow are observed, indicative of ion energization within the DAW fields. Due to their L-shell location (L~5.8–7.0) and associations with injections, the KFLRs are interpreted as the high-altitude auroral zone analog of KFLRs observed in the equatorial inner magnetosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

3-D Semantic Information Inference from Airborne Video. Final Report

We developed a full 3D modeling pipeline focusing on an important application scenario: city-scale 3D reconstruction from aerial imagery. We propose an approach to solve camera pose estimation and dense reconstruction from Wide Area Aerial Surveillance (WAAS) videos captured by an airborne platform. Our approach solves them in an online fashion: it incrementally updates a sparse 3D map and estimates the camera pose as each new frame arrives; depth maps of selected key frames are computed using a variational method and integrated to produce a full 3D model via volumetric reconstruction. In practice, aerial imagery is usually captured using a multicamera system. We propose an approach for camera pose estimation of multi-camera aerial imagery which is parallelized on multiple GPUs for efficiency. The approach is also extended for progressive 3D model acquisition with a hand-held camera. We also developed an offline approach since online approach is not a necessity and accuracy has higher priority over efficiency in many scenarios. We presented MeshRecon, a mesh-based offline system composed of three modules: a dense point cloud is generated using multi-resolution plane sweep method; an initial mesh model is extracted from the point cloud via global optimization considering visibility information of all images; the mesh model is then iteratively refined to capture structural details by optimizing the photometric consistency and spatial regularization. The major processes are parallelized on GPU for efficiency. For the aerial imagery case, we evaluate our system on several real-world multicamera aerial imagery datasets, each covering an urban scenario of several square kilometers. Quantitative result shows that the reconstructed geometric 3D model is highly accurate with error smaller than 1 meter over the entire city. Besides aerial imagery, we also evaluate its performance on general geometric 3D model acquisition of real-world objects. Result shows that the system is robust and flexible for various types of objects at different scales in both indoor and outdoor environments. Based on city 3D models reconstructed at different times, we present a system for city-scale geometry change detection by performing comparisons at the 3D geometry level. Our system is able to detect geometry changes at different scales, ranging from a building cluster to small-scale vegetation changes, with high accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Fluctuation Dynamo in a Collisionless, Weakly Magnetized Plasma

Results from a numerical study of fluctuation dynamo in a collisionless, weakly magnetized plasma are presented. The key difference between this dynamo and its magnetohydrodynamic (MHD) counterpart is the adiabatic production of magnetic-field-aligned pressure anisotropy by the amplification of a weak seed field. This, in turn, drives kinetic instabilities on the ion-Larmor scale—namely, firehose and mirror—which sever the adiabatic link between the thermal and magnetic pressures, thereby allowing the dynamo to proceed. After an initial phase of rapid growth driven by these instabilities, the magnetic energy grows exponentially and exhibits a ${k}^{3/2}$ spectrum that peaks near the resistive scale, similar to the large-magnetic-Prandtl-number ($\mathrm{Pm}\gg 1$) MHD dynamo. The magnetic field self-organizes into a folded-sheet topology, with direction reversals at the resistive scale and field lines curved at the parallel scale of the flow. The effective $\mathrm{Pm}$ is determined by whether the ion-Larmor scale is above or below the field-reversing scale: in the former case, particles undergo Bohm-like diffusion; in the latter case, particles scatter primarily off of firehose fluctuations residing at the ends of the magnetic folds, and the viscosity becomes anisotropic. The magnetic field ultimately saturates at dynamical strengths, with its spectral peak migrating toward larger scales. This feature, along with an anti-correlation of magnetic-field strength and field-line curvature and a gradual thinning of magnetic sheets into ribbons, resembles the saturated state of the large-$\mathrm{Pm}$ dynamo, the primary differences manifesting in firehose/mirror-unstable regions. Furthermore, these results have implications for magnetic-field growth in the weakly collisional intracluster medium of galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A stringent limit on the amplitude of Alfvénic perturbations in high-beta low-collisionality plasmas

It is shown that low-collisionality plasmas cannot support linearly polarized shear-Alfvén fluctuations above a critical amplitude δB{sub ⊥}/B{sub 0}∼β{sup −1/2}, where β is the ratio of thermal to magnetic pressure. Above this cutoff, a developing fluctuation will generate a pressure anisotropy that is sufficient to destabilize itself through the parallel firehose instability. This causes the wave frequency to approach zero, interrupting the fluctuation before any oscillation. The magnetic field lines rapidly relax into a sequence of angular zig-zag structures. Such a restrictive bound on shear-Alfvén-wave amplitudes has far-reaching implications for the physics of magnetized turbulence in the high-β conditions prevalent in many astrophysical plasmas, as well as for the solar wind at ∼1 au where β ≳ 1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: N -body mock challenge for the quasar sample

ABSTRACT The growth rate and expansion history of the Universe can be measured from large galaxy redshift surveys using the Alcock–Paczynski effect. We validate the Redshift Space Distortion models used in the final analysis of the Sloan Digital Sky Survey (SDSS) extended Baryon Oscillation Spectroscopic Survey (eBOSS) Data Release 16 quasar clustering sample, in configuration and Fourier space, using a series of halo occupation distribution mock catalogues generated using the OuterRim N-body simulation. We test three models on a series of non-blind mocks, in the OuterRim cosmology, and blind mocks, which have been rescaled to new cosmologies, and investigate the effects of redshift smearing and catastrophic redshifts. We find that for the non-blind mocks, the models are able to recover fσ8 to within 3 per cent and α∥ and α⊥ to within 1 per cent. The scatter in the measurements is larger for the blind mocks, due to the assumption of an incorrect fiducial cosmology. From this mock challenge, we find that all three models perform well, with similar systematic errors on fσ8, α∥, and α⊥ at the level of $\sigma _{f\sigma _8}=0.013$, $\sigma _{\alpha _\parallel }=0.012$, and $\sigma _{\alpha _\bot }=0.008$. The systematic error on the combined consensus is $\sigma _{f\sigma _8}=0.011$, $\sigma _{\alpha _\parallel }=0.008$, and $\sigma _{\alpha _\bot }=0.005$, which is used in the final DR16 analysis. For baryon acoustic oscillation fits in configuration and Fourier space, we take conservative systematic errors of $\sigma _{\alpha _\parallel }=0.010$ and $\sigma _{\alpha _\bot }=0.007$.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions

Understanding how additives interact and segregate within bulk heterojunction (BHJ) thin films is critical for exercising control over structure at multiple length scales and delivering improvements in photovoltaic performance. The morphological evolution of poly(3-hexylthiophene) (P3HT) and phenyl-C 61 -butyric acid methyl ester (PCBM) blends that are commensurate with the size of a BHJ thin film is examined using petascale coarse-grained molecular dynamics simulations. When comparing 2 component and 3 component systems containing short P3HT chains as additives undergoing thermal annealing we demonstrate that the short chains alter the morphol- ogy in apparently useful ways: They efficiently migrate to the P3HT/PCBM interface, increasing the P3HT domain size and interfacial area. Simulation results agree with depth profiles determined from neutron reflectometry measurements that reveal PCBM enrichment near substrate and air interfaces, but a decrease in that PCBM enrich- ment when a small amount of short P3HT chains are integrated into the BHJ blend. Atomistic simulations of the P3HT/PCBM blend interfaces show a non-monotonic dependence of the interfacial thickness as a function of number of repeat units in the oligomeric P3HT additive, and the thiophene rings orient parallel to the interfacial plane as they approach the PCBM domain. Using the nanoscale geometries of the P3HT oligomers, LUMO and HOMO energy levels calculated by density functional theory are found to be invariant across the donor/acceptor interface. Finally, these connections between additives, processing, and morphology at all length scales are generally useful for efforts to improve device performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

AI4IO: A suite of AI-based tools for IO-aware scheduling

Traditional workload managers do not have the capacity to consider how IO contention can increase job runtime and even cause entire resource allocations to be wasted. Whether from bursts of IO demand or parallel file systems (PFS) performance degradation, IO contention must be identified and addressed to ensure maximum performance. In this paper, we present AI4IO (AI for IO), a suite of tools using AI methods to prevent and mitigate performance losses due to IO contention. AI4IO enables existing workload managers to become IO-aware. Currently, AI4IO consists of two tools: PRIONN and CanarIO. PRIONN predicts IO contention and empowers schedulers to prevent it. CanarIO mitigates the impact of IO contention when it does occur. We measure the effectiveness of AI4IO when integrated into Flux, a next-generation scheduler, for both small- and large-scale IO-intensive job workloads. Our results show that integrating AI4IO into Flux improves the workload makespan up to 6.4%, which can account for more than 18,000 node-h of saved resources per week on a production cluster in our large-scale workload.

Wyatt, II, Michael R.↗
NASA NTRS2016

Africa's Megafans and Their Tectonic Setting

Megafans are a really extensive continental sediment bodies, fluvially derived, and fan-shaped in planform. Only those >80 km long were included in this study. Africa's megafans were mapped for purposes of both comprehensive geomorphic description and as a method of mapping by remote sensing large probable fluvial sediment bodies (we exclude sediment bodies deposited in well defined, modern floodplains and coastal deltas). Our criteria included a length dimension of >80 km and maximum width >40 km, partial cone morphology, and a radial drainage pattern. Visible and especially IR imagery were used to identify the features, combined with topographic SRTM data. We identified 99 megafans most of which are unstudied thus far. Their feeder rivers responsible for depositing megafan sediments rise on, and are consequent drainages oriented down the slopes of the swells that have dominated African landscapes since approximately 34 Ma (the high points in Africa's so-called basin-and-swell topography [1]). Most megafans (66%) have developed along these consequent rivers relatively near the swell cores, oriented radially away from the swells. The vast basins between the swells provide accommodation for megafan sediment wedges. Although clearly visible remotely, most megafans are inactive as a result of incision by the feeder river (which then no longer operates on the fan surface). Two tectonic settings control the location of Africa's megafans, 66% on swell flanks, and 33% related to rifts. (i) Swell flanks Most megafans are apexed relatively near the core of the parent swell, and are often clustered in groups: e.g., six on the west and north flanks of the Hoggar Swell (Algeria), seven on the north and south flanks of the Tibesti Swell (Libya-Chad borderlands), twelve on the west flank of the Ethiopian Swell, four on the east flank of the East African Swell (Kenya), Africa's largest, and eight around Angola's Bié Swell (western Zambia, northern Namibia). A cluster of possible fans lies on the western margin of the Congo Basin (Mayombe Swell), and on the coastal slopes of the Namibia Swell. Sheer size may have militated aginst the recognition of many megafans: the largest in the Sahara are the Teghahart (378 km, Hoggar Swell, Algeria), and the Wadi Albalata (340 km, Uweinat Swell, Egypt). In southern Africa the largest are the Cubango (320 km, Bié Swell, Angola/ Namibia), and the Limpopo (230 km, Mozambique). (ii) Rift zones (a) Steer's horns basins-wide depressions centered on rifts. The largest contiguous group (n=14) developed in a steer's-horns basin occupies the wide Muglad depression (200-350 km, South Sudan). Four rift-related megafans lie SE of Lake Chad (Chad). Nine megafans occupy the complex Anza Rift in Kenya/South Somalia. The Salamat megafan (Chad), is unusual because it oriented parallel with the linked Salamat, Doseo and Doba rift axes, and is consequently one of the longest in Africa (465 km). (b) Rift depressions sensu stricto. Most rifts are too narrow to provide a transverse dimension large enough to accommodate megafans. Although well-known, the Okavango Rift (NW Botswana, NE Namibia) is unique in Africa in hosting three megafans within identifiable faulted margins. The Nile megafan is Africa's largest (476 km) and comprises the vast Sudd wetland (South Sudan). An explanation for its remarkable size may be its location in a depression at the junction of two conducive tectonic zones, the East African Swell margin and the Muglad steer's-horns depression. Discharge of the River Nile, the largest in the region, has allowed the Nile megafan to outcompete neighboring megafans for space.

Wilkinson, M. J.↗
DOE OSTI2012

Hardware Architectures for Data-Intensive Computing Problems: A Case Study for String Matching

DNA analysis is an emerging application of high performance bioinformatic. Modern sequencing machinery are able to provide, in few hours, large input streams of data, which needs to be matched against exponentially growing databases of known fragments. The ability to recognize these patterns effectively and fastly may allow extending the scale and the reach of the investigations performed by biology scientists. Aho-Corasick is an exact, multiple pattern matching algorithm often at the base of this application. High performance systems are a promising platform to accelerate this algorithm, which is computationally intensive but also inherently parallel. Nowadays, high performance systems also include heterogeneous processing elements, such as Graphic Processing Units (GPUs), to further accelerate parallel algorithms. Unfortunately, the Aho-Corasick algorithm exhibits large performance variability, depending on the size of the input streams, on the number of patterns to search and on the number of matches, and poses significant challenges on current high performance software and hardware implementations. An adequate mapping of the algorithm on the target architecture, coping with the limit of the underlining hardware, is required to reach the desired high throughputs. In this paper, we discuss the implementation of the Aho-Corasick algorithm for GPU-accelerated high performance systems. We present an optimized implementation of Aho-Corasick for GPUs and discuss its tradeoffs on the Tesla T10 and he new Tesla T20 (codename Fermi) GPUs. We then integrate the optimized GPU code, respectively, in a MPI-based and in a pthreads-based load balancer to enable execution of the algorithm on clusters and large sharedmemory multiprocessors (SMPs) accelerated with multiple GPUs.

Tumeo, Antonino↗
DOE OSTI2020

Anomalous thickness-dependent electrical conductivity in van der Waals layered transition metal halide, Nb 3 Cl 8

Understanding the electronic transport properties of layered, van der Waals transition metal halides (TMHs) and chalcogenides is a highly active research topic today. Of particular interest is the evolution of those properties with changing thickness as the 2D limit is approached. Here, we present the electrical conductivity of exfoliated single crystals of the TMH, cluster magnet, Nb 3 Cl 8 , over a wide range of thicknesses both with and without hexagonal boron nitride (hBN) encapsulation. The conductivity is found to increase by more than three orders of magnitude when the thickness is decreased from 280 µm to 5 nm, at 300 K. At low temperatures and below ~50 nm, the conductance becomes thickness independent, implying surface conduction is dominating. Temperature dependent conductivity measurements indicate Nb 3 Cl 8 is an insulator, however, the effective activation energy decreases from a bulk value of 310 meV to 140 meV by 5 nm. X-ray photoelectron spectroscopy (XPS) shows mild surface oxidation in devices without hBN capping, however, no significant difference in transport is observed when compared to the capped devices, implying the thickness dependent transport behavior is intrinsic to the material. A conduction mechanism comprised of a higher conductivity surface channel in parallel with a lower conductivity interlayer channel is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Solution to PDEs using radial basis function finite-differences (RBF-FD) on multiple GPUs

This paper presents parallelization strategies for the radial basis function-finite difference (RBF-FD) method. As a generalized finite differencing scheme, the RBF-FD method functions without the need for underlying meshes to structure nodes. It offers high-order accuracy approximation and scales as O(N) per time step, with N being with the total number of nodes. To our knowledge, this is the first implementation of the RBF-FD method to leverage GPU accelerators for the solution of PDEs. Additionally, this implementation is the first to span both multiple CPUs and multiple GPUs. OpenCL kernels target the GPUs and inter-processor communication and synchronization is managed by the Message Passing Interface (MPI). We verify our implementation of the RBF-FD method with two hyperbolic PDEs on the sphere, and demonstrate up to 9x speedup on a commodity GPU with unoptimized kernel implementations. On a high performance cluster, the method achieves up to 7x speedup for the maximum problem size of 27,556 nodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

The evolution of model Rh/Fe 3 O 4 (001) catalysts in hydrogen environments

Single metal atoms dispersed on oxides are a new emerging class of catalysts owing to their unique electronic and chemical properties. Here, in this study, we have prepared a series of model single-atom catalysts possessing well-characterized Rh sites that include Rh adatoms (Rh ad ), mixed surface layers with octahedrally-coordinated Rh (Rh oct ), as well as metallic Rh clusters and nanoparticles (Rh met ) on Fe 3 O 4 (001). Using X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM), we investigated the activity of such model systems towards H2 and their stability in reducing environments. Our results show that the atomically dispersed Rhad and Rhoct species do not activate H 2 , which would result in the formation of surface hydroxyls on Fe 3 O 4 (001). In contrast, the presence of Rh met in H 2 results in the formation of hydroxyls and subsequent etching of the Fe 3 O 4 (001) at higher temperatures (≥ 500 K) due to water formation via the Mars-van Krevelen mechanism. Additionally, such surface etching leads to the release of the Rh oct from the surface lattice and their sintering to Rh met . To bridge the material gap between the surface science models and high surface area catalysts, we perform parallel studies on powder Rh/Fe 3 O 4 catalysts. The XPS characterization shows remarkable similarities between these systems. Further, our surface science studies provide an atomistic picture of the behavior of high surface area catalysts in the H 2 atmosphere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Intermolecular correlations of liquid and glassy CS 2 studied by synchrotron radiation x-ray diffraction

How is the orientation of molecular liquids ordered on cooling? What are the basic structures of molecular glasses, e.g., close to the crystalline structure or some special structures such as icosahedral cluster? These are long-standing questions in liquid and glass physics. Here, we have constructed a novel cryostat to prepare simple molecular glasses by vapor deposition and performed in situ synchrotron radiation x-ray diffraction experiments. The glassy state of a simple molecule CS 2 , which cannot be vitrified by normal liquid quenching, was successfully prepared with this instrument, and its diffraction data were collected in a wide Q-range of 0.16–25.7 Å -1 with a high-energy diffractometer at BL04B2, SPring-8. The diffraction data of liquid CS 2 were also recorded in a wide temperature range of 160–300 K. These diffraction data were analyzed with molecular dynamics simulations and reverse Monte Carlo modelings to investigate orientational correlation. From the obtained 3D structure models, the orientational correlation between neighboring CS 2 molecules was investigated quantitatively as a function of temperature. At room temperature, the parallel and T-shaped arrangements are preferred for the nearest neighbor correlation. On cooling, these arrangements are developed gradually, and its rate became prominent below the melting temperature (162 K). In the glassy state, the slipped-parallel arrangement is dominant as well as the T-shaped arrangement. Both arrangements appear in the CS 2 crystal, indicating that the structure of glassy CS 2 is close to that of crystalline CS 2 .

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

The elusive S{sub 2} state, the S{sub 1}/S{sub 2} splitting, and the excimer states of the benzene dimer

We observe the weak S{sub 0} → S{sub 2} transitions of the T-shaped benzene dimers (Bz){sub 2} and (Bz-d{sub 6}){sub 2} about 250 cm{sup −1} and 220 cm{sup −1} above their respective S{sub 0} → S{sub 1} electronic origins using two-color resonant two-photon ionization spectroscopy. Spin-component scaled (SCS) second-order approximate coupled-cluster (CC2) calculations predict that for the tipped T-shaped geometry, the S{sub 0} → S{sub 2} electronic oscillator strength f{sub el}(S{sub 2}) is ∼10 times smaller than f{sub el}(S{sub 1}) and the S{sub 2} state lies ∼240 cm{sup −1} above S{sub 1}, in excellent agreement with experiment. The S{sub 0} → S{sub 1} (ππ{sup ∗}) transition is mainly localized on the “stem” benzene, with a minor stem → cap charge-transfer contribution; the S{sub 0} → S{sub 2} transition is mainly localized on the “cap” benzene. The orbitals, electronic oscillator strengths f{sub el}(S{sub 1}) and f{sub el}(S{sub 2}), and transition frequencies depend strongly on the tipping angle ω between the two Bz moieties. The SCS-CC2 calculated S{sub 1} and S{sub 2} excitation energies at different T-shaped, stacked-parallel and parallel-displaced stationary points of the (Bz){sub 2} ground-state surface allow to construct approximate S{sub 1} and S{sub 2} potential energy surfaces and reveal their relation to the “excimer” states at the stacked-parallel geometry. The f{sub el}(S{sub 1}) and f{sub el}(S{sub 2}) transition dipole moments at the C{sub 2v}-symmetric T-shape, parallel-displaced and stacked-parallel geometries are either zero or ∼10 times smaller than at the tipped T-shaped geometry. This unusual property of the S{sub 0} → S{sub 1} and S{sub 0} → S{sub 2} transition-dipole moment surfaces of (Bz){sub 2} restricts its observation by electronic spectroscopy to the tipped and tilted T-shaped geometries; the other ground-state geometries are impossible or extremely difficult to observe. The S{sub 0} → S{sub 1}/S{sub 2} spectra of (Bz){sub 2} are compared to those of imidazole ⋅ (Bz){sub 2}, which has a rigid triangular structure with a tilted (Bz){sub 2} subunit. The S{sub 0} → S{sub 1}/ S{sub 2} transitions of imidazole-(benzene){sub 2} lie at similar energies as those of (Bz){sub 2}, confirming our assignment of the (Bz){sub 2} S{sub 0} → S{sub 2} transition.

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

ConnectIt: a framework for static and incremental parallel graph connectivity algorithms

Connected components is a fundamental kernel in graph applications. The fastest existing multicore algorithms for solving graph connectivity are based on some form of edge sampling and/or linking and compressing trees. However, many combinations of these design choices have been left unexplored. In this paper, we design the ConnectIt framework, which provides different sampling strategies as well as various tree linking and compression schemes. ConnectIt enables us to obtain several hundred new variants of connectivity algorithms, most of which extend to computing spanning forest. In addition to static graphs, we also extend ConnectIt to support mixes of insertions and connectivity queries in the concurrent setting. We present an experimental evaluation of ConnectIt on a 72-core machine, which we believe is the most comprehensive evaluation of parallel connectivity algorithms to date. Compared to a collection of state-of-the-art static multicore algorithms, we obtain an average speedup of 12.4x (2.36x average speedup over the fastest existing implementation for each graph). Using ConnectIt, we are able to compute connectivity on the largest publicly-available graph (with over 3.5 billion vertices and 128 billion edges) in under 10 seconds using a 72-core machine, providing a 3.1x speedup over the fastest existing connectivity result for this graph, in any computational setting. For our incremental algorithms, we show that our algorithms can ingest graph updates at up to several billion edges per second. To guide the user in selecting the best variants in ConnectIt for different situations, we provide a detailed analysis of the different strategies. Finally, we show how the techniques in ConnectIt can be used to speed up two important graph applications: approximate minimum spanning forest and SCAN clustering.

Computer Science↗
NASA NTRS2003

Physiological Maturation of Regenerating Hair Cells

The bullfrog saccule, a sensor of gravity and substrate-borne vibration, is a model system for hair cell transduction. Saccular hair cells also increase in number throughout adult life and rapidly recover after hair cell damage, making this organ an ideal system for studying hair cell development, repair, and regeneration. We have used of hair cell and supporting cell immunocytochemical markers to identify damaged hair cells and hair cell precursors in organotypic cultures of the bullfrog saccule. We then used an innovative combination of confocal, electron, and time-lapse microscopy to study the fate of damaged hair cells and the origin of new hair cells after gentamicin ototoxicity in normal and mitotically blocked saccular cultures. These studies have shown that gentamicin ototoxicity produces both lethal and sublethal hair cell damage. They have also shown that hair cell recovery in this organ takes place by both the repair of sublethally damaged hair cells and by the replacement of lost hair cells by mitotic regeneration. In parallel studies, we have used biophysical and molecular biological techniques to study the differentiation and innervation of developing, repairing, and regenerating hair cells. More specifically, we have used RT-PCR to obtain the bullfrog homologues of L-type voltage- gated calcium (L-VGCC) and large-conductance Ca(2+)-activated potassium (BK) channel genes. We have then obtained probes for these genes and, using in situ hybridization, begun to examine their expression in the bullfrog saccule and amphibian papilla. We have also used fluorescent-labeled channel toxins and channel toxin derivatives to determine the time of appearance of L-type voltage-gated calcium (L-VGCC) and Ca(2+)-activated potassium (BK) channels and to study dynamic changes in the number, distribution, and co-localization of these proteins in developing, repairing, and regenerating hair cells. Using time-lapse microscopy, we are also studying the dynamic relationship between ion channel clustering and synaptic formation in hair cells and afferent neurons. In future studies, we will determine when hair cell precursors acquire electrical tuning, and, using whole-cell patch-clamp techniques, identify and characterize their L-VGCC and BK currents. We will also use biophysical techniques to determine the number of L-VGCC and BK channels and the size and gating kinetics of their underlying L-VGCC and BK conductances, correlating these variables with the amplitude and frequency of membrane oscillations produced by intracellular current steps. We expect these studies to determine how hair cells regulate ion channel expression to achieve specific physiological responses.

Baird, Richard A.↗