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At least 1,657 records · Page 92

Distributed approximate minimal Steiner trees with millions of seed vertices on billion-edge graphs

In this report, we present a parallel 2-approximation Steiner minimal tree algorithm and its MPI-based distributed implementation. In place of expensive distance computations between all pairs of seed vertices, the solution we employ exploits a cheaper Voronoi cell computation. Our design leverages asynchronous processing and message prioritization to accelerate convergence of distance computations, and harnesses vertex and edge centric processing to offer fast time-to-solution. We demonstrate scalability and performance using real-world graphs with up to 128 billion edges and 512 compute nodes, and show the ability to find Steiner trees with up to one million seed vertices. Using 12 data instances, we present comparison with the state-of-the-art exact solver, SCIP-Jack, and two sequential 2-approximate algorithms. We empirically show that, on average, the total distance of the Steiner tree identified by our solution is 1.1290 times greater than the Steiner minimal tree – well within the theoretical approximation bound of 2.

97 MATHEMATICS AND COMPUTING↗

Intense Pulse Light Annealing of Perovskite Photovoltaics Using Gradient Flashes

Perovskite solar cells (PSCs) have been fabricated through high-speed and low-cost depositions but often require long annealing. Intense pulse light (IPL) can anneal thin films in seconds after deposition by inducing very high temperatures lasting for milliseconds, and multiple flashes can be used to tune the temperature profile. In this study, a gradient flash annealing (GFA) approach is introduced and compared to uniform flash annealing (UFA) by investigating the crystallinity, morphology, and phase evolution of the CH 3 NH 3 PbI 3 perovskite films and their impact on PSC performance. Unlike UFA, low-intensity pulsed irradiation during the pre-annealing stage of GFA played a significant role on enhancing the PSC performance by forming pure-phase CH 3 NH 3 PbI 3 perovskite thin films with superior morphology and high crystallinity. To understand the kinetics, a transient thermal simulation using ANSYS was developed and confirmed with an experimental setup. The results combined with microscopy and spectrophotometry were used to visualize how duration, delay time, photon flux, and flash count parameters participated in crystallization, phase, and morphology evolution. The IPL annealing induced rapid surface temperature increase, reaching as high as 800 °C, while produced well-developed and bound perovskite grains without any surface defects in an uncontrolled ambient environment with high humidity (>60%). The study resulted in PSCs with maximum efficiency and fill factor of 9.27 and 69.92% for the UFA and 11.75 and 68% when annealed through the GFA approach, respectively. Lastly, this work utilized IPL as the sole thermal source for post-deposition annealing to rapidly fabricate efficient PSCs in only 10 s, which opens the pathway for high-speed, low-cost, and large-scale automated fabrication of perovskite photovoltaics and semiconductors.

14 SOLAR ENERGY↗

Observation of the Anomalous Shape of X ( 1840 ) in J / ψ → γ 3 ( π + π − ) Indicating a Second Resonance Near p p ¯ Threshold

Using a sample of ( 10087 ± 44 ) × 10 6 J / ψ events, which is about 45 times larger than that was previously analyzed, a further investigation on the J / ψ → γ 3 ( π + π − ) decay is performed. A significant distortion at 1.84 GeV / c 2 in the line shape of the 3 ( π + π − ) invariant mass spectrum is observed for the first time, which could be resolved by two overlapping resonant structures, X ( 1840 ) and X ( 1880 ) . The new state X ( 1880 ) is observed with a statistical significance larger than 10 σ . The mass and width of X ( 1880 ) are determined to be 1882.1 ± 1.7 ± 0.7 MeV / c 2 and 30.7 ± 5.5 ± 2.4 MeV , respectively, which indicates the existence of a p p ¯ bound state. Published by the American Physical Society 2024

Physics↗

Bias Characterization, Vertical Interpolation, and Horizontal Interpolation for Distributed Wind Siting Using Mesoscale Wind Resource Estimates

Much like their counterparts in utility-scale wind energy, developers of industrial, small-scale and distributed wind turbine deployments need to understand and accurately characterize the wind resource to properly assess the power generation and financial ramifications during siting and planning. National Renewable Energy Laboratory’s WIND (Wind Integration National Dataset) Toolkit (WTK) provides a best-in-class wind resource dataset generated using the Weather Research and Forecasting (WRF) model. This dataset includes parameters such as the wind speed, wind direction, and temperature at various heights, plus atmospheric stability near the surface. This data is available at 2-km spatial resolution and five-minute temporal resolution across 7 years, from 2007 to 2013 through a publicly accessible API interface. The Tools Assessing Performance (TAP) project seeks to extend this dataset to allow long term resource estimates and leverage it to better equip distributed wind equipment manufacturers, owner-operators, and installation professionals with better tools for practical siting applications. In this report, we present the results from our investigation within the TAP project focused on characterization of bias in WTK-based wind speed estimates and evaluation of vertical and horizontal interpolation techniques. We discuss the tradeoffs between different techniques and their combinations, as well as describe the lower bounds we determine for the studied validation errors. While the specific estimates we present are specific to WTK and the validation dataset we have chosen for this investigation (NREL's Wind Resource Meteorological Database), the overall analysis and the studied techniques are general enough to be applied to a broader set of wind datasets, both simulation-based and observational.

17 WIND ENERGY↗

Combustion characteristics of hydrogen. Carbon monoxide based gaseous fuels

An experimental rig program was conducted with the objective of evaluating the combuston performance of a family of fuel gases based on a mixture of hydrogen and carbon monoxide. These gases, in addition to being members of a family, were also representative of those secondary fuels that could be produced from coal by various gasification schemes. In particular, simulated Winkler, Lurgi, and Blue-water low and medium energy content gases were used as fuels in the experimental combustor rig. The combustor used was originally designed as a low NOx rich-lean system for burning liquid fuels with high bound nitrogen levels. When used with the above gaseous fuels this combustor was operated in a lean-lean mode with ultra long residence times. The Blue-water gas was also operated in a rich-lean mode. The results of these tests indicate the possibility of the existence of an 'optimum' gas turbine hydrogen - carbon monoxide based secondary fuel. Such a fuel would exhibit NOx and high efficiency over the entire engine operating range. It would also have sufficient stability range to allow normal light-off and engine acceleration. Solar Turbines Incorporated would like to emphasize that the results presented here have been obtained with experimental rig combustors. The technologies generated could, however, be utilized in future commercial gas turbines.

Notardonato, J. J.↗

Improved methods of vibration analysis of pretwisted, airfoil blades

Vibration analysis of pretwisted blades of asymmetric airfoil cross section is performed by using two mixed variational approaches. Numerical results obtained from these two methods are compared to those obtained from an improved finite difference method and also to those given by the ordinary finite difference method. The relative merits, convergence properties and accuracies of all four methods are studied and discussed. The effects of asymmetry and pretwist on natural frequencies and mode shapes are investigated. The improved finite difference method is shown to be far superior to the conventional finite difference method in several respects. Close lower bound solutions are provided by the improved finite difference method for untwisted blades with a relatively coarse mesh while the mixed methods have not indicated any specific bound.

Subrahmanyam, K. B.↗

On the electron affinities of the Ca, Sc, Ti and Y atoms

For the Ca, Sc, Ti, and Y atoms calculations are performed for the ground states of the neutrals and the ground and several low-lying excited states of the negative ions. Overall, the computed electron affinities are in good accord with experiment. The calculations show the rapid stabilization of the 3d orbital relative to the 4p as the nuclear charge increases. The 3F0 and 3D0 terms are found to be close in energy in Sc(-) and in Y(-). This confirms earlier speculation that some of the peaks in the photodetachment spectra of Y(-) originate from the bound excited 3F0 term of Y(-).

Bauschlicher, Charles W., Jr.↗

Design principles for site-selective hydroxylation by a Rieske oxygenase

Rieske oxygenases exploit the reactivity of iron to perform chemically challenging C–H bond functionalization reactions. Thus far, only a handful of Rieske oxygenases have been structurally characterized and remarkably little information exists regarding how these enzymes use a common architecture and set of metallocenters to facilitate a diverse range of reactions. Herein, we detail how two Rieske oxygenases SxtT and GxtA use different protein regions to influence the site-selectivity of their catalyzed monohydroxylation reactions. We present high resolution crystal structures of SxtT and GxtA with the native β-saxitoxinol and saxitoxin substrates bound in addition to a Xenon-pressurized structure of GxtA that reveals the location of a substrate access tunnel to the active site. Ultimately, this structural information allowed for the identification of six residues distributed between three regions of SxtT that together control the selectivity of the C–H hydroxylation event. Substitution of these residues produces a SxtT variant that is fully adapted to exhibit the non-native site-selectivity and substrate scope of GxtA. Importantly, we also found that these selectivity regions are conserved in other structurally characterized Rieske oxygenases, providing a framework for predictively repurposing and manipulating Rieske oxygenases as biocatalysts.

59 BASIC BIOLOGICAL SCIENCES↗

Simultaneous H2/H-infinity optimal control - The state feedback case

A simultaneous H2/H-infinity control problem is considered. This problem seeks to minimize the H2 norm of a closed-loop transfer matrix while simultaneously satisfying a prescribed H-infinity norm bound on some other closed-loop transfer matrix by utilizing dynamic state feedback controllers. Such a problem was formulated earlier by Rotea and Khargonekar (1991) who considered only so called regular problems. Here, for a class of singular problems, necessary and sufficient conditions are established so that the posed simultaneous H2/H-infinity problem is solvable by using state feedback controllers. The class of singular problems considered have a left invertible transfer function matrix from the control input to the controlled output which is used for the H2 norm performance measure. This class of problems subsumes the class of regular problems.

Saberi, Ali↗

A Geometry Based Infra-Structure for Computational Analysis and Design

The computational steps traditionally taken for most engineering analysis suites (computational fluid dynamics (CFD), structural analysis, heat transfer and etc.) are: (1) Surface Generation -- usually by employing a Computer Assisted Design (CAD) system; (2) Grid Generation -- preparing the volume for the simulation; (3) Flow Solver -- producing the results at the specified operational point; (4) Post-processing Visualization -- interactively attempting to understand the results. For structural analysis, integrated systems can be obtained from a number of commercial vendors. These vendors couple directly to a number of CAD systems and are executed from within the CAD Graphical User Interface (GUI). It should be noted that the structural analysis problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go to Initial Graphics Exchange Specification (IGES) or Standard Exchange Program (STEP) files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D data formats). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Specifically the problems with this procedure are:(1) File based -- Information flows from one step to the next via data files with formats specified for that procedure. File standards, when they exist, are wholly inadequate. For example, geometry from CAD systems (transmitted via IGES files) is defined as disjoint surfaces and curves (as well as masses of other information of no interest for the Grid Generator). This is particularly onerous for modern CAD systems based on solid modeling. The part was a proper solid and in the translation to IGES has lost this important characteristic. STEP is another standard for CAD data that exists and supports the concept of a solid. The problem with STEP is that a solid modeling geometry kernel is required to query and manipulate the data within this type of file. (2) 'Good' Geometry. A bottleneck in getting results from a solver is the construction of proper geometry to be fed to the grid generator. With 'good' geometry a grid can be constructed in tens of minutes (even with a complex configuration) using unstructured techniques. Adroit multi-block methods are not far behind. This means that a million node steady-state solution can be computed on the order of hours (using current high performance computers) starting from this 'good' geometry. Unfortunately, the geometry usually transmitted from the CAD system is not 'good' in the grid generator sense. The grid generator needs smooth closed solid geometry. It can take a week (or more) of interaction with the CAD output (sometimes by hand) before the process can begin. One way Communication. (3) One-way Communication -- All information travels on from one phase to the next. This makes procedures like node adaptation difficult when attempting to add or move nodes that sit on bounding surfaces (when the actual surface data has been lost after the grid generation phase). Until this process can be automated, more complex problems such as multi-disciplinary analysis or using the above procedure for design becomes prohibitive. There is also no way to easily deal with this system in a modular manner. One can only replace the grid generator, for example, if the software reads and writes the same files. Instead of the serial approach to analysis as described above, CAPRI takes a geometry centric approach. This makes the actual geometry (not a discretized version) accessible to all phases of the analysis. The connection to the geometry is made through an Application Programming Interface (API) and NOT a file system. This API isolates the top-level applications (grid generators, solvers and visualization components) from the geometry engine. Also this allows the replacement of one geometry kernel with another, without effecting these top-level applications. For example, if UniGraphics is used as the CAD package then Parasolid (UG's own geometry engine) can be used for all geometric queries so that no solid geometry information is lost in a translation. This is much better than STEP because when the data is queried, the same software is executed as used in the CAD system. Therefore, one analyzes the exact part that is in the CAD system. CAPRI uses the same idea as the commercial structural analysis codes but does not specify control. Software components of the CAD system are used, but the analysis suite, not the CAD operator, specifies the control of the software session. This also means that the license issues (may be) minimized and individuals need not have to know how to operate a CAD system in order to run the suite.

Haimes, Robert↗

The FIELDS Instrument Suite on MMS: Scientific Objectives, Measurements, and Data Products

The FIELDS instrumentation suite on the Magnetospheric Multiscale (MMS) mission provides comprehensive measurements of the full vector magnetic and electric fields in the reconnection regions investigated by MMS, including the dayside magnetopause and the night-side magnetotail acceleration regions out to 25 Re. Six sensors on each of the four MMS spacecraft provide overlapping measurements of these fields with sensitive cross-calibrations both before and after launch. The FIELDS magnetic sensors consist of redundant flux-gate magnetometers (AFG and DFG) over the frequency range from DC to 64 Hz, a search coil magnetometer (SCM) providing AC measurements over the full whistler mode spectrum expected to be seen on MMS, and an Electron Drift Instrument (EDI) that calibrates offsets for the magnetometers. The FIELDS three-axis electric field measurements are provided by two sets of biased double-probe sensors (SDP and ADP) operating in a highly symmetric spacecraft environment to reduce significantly electrostatic errors. These sensors are complemented with the EDI electric measurements that are free from all local spacecraft perturbations. Cross-calibrated vector electric field measurements are thus produced from DC to 100 kHz, well beyond the upper hybrid resonance whose frequency provides an accurate determination of the local electron density. Due to its very large geometric factor, EDI also provides very high time resolution (∼1 ms) ambient electron flux measurements at a few selected energies near 1 keV. This paper provides an overview of the FIELDS suite, its science objectives and measurement requirements, and its performance as verified in calibration and cross-calibration procedures that result in anticipated errors less than 0.1 nT in B and 0.5 mV/m in E. Summaries of data products that result from FIELDS are also described, as well as algorithms for cross-calibration. Details of the design and performance characteristics of AFG/DFG, SCM, ADP, SDP, and EDI are provided in five companion papers.

Electromagnetic field measurements↗

Studying the Collective Functional Response of a Receptor in Alchemical Ligand Binding Free Energy Simulations with Accelerated Solvation Layer Dynamics

Ligand binding free energy simulations (LB-FES) that involve sampling of protein functional conformations have been longstanding challenges in research on molecular recognition. Particularly, modeling of the conformational transition pathway and design of the heuristic biasing mechanism are severe bottlenecks for the existing enhanced configurational sampling (ECS) methods. Inspired by the key role of hydration in regulating conformational dynamics of macromolecules, this report proposes a novel ECS approach that facilitates binding-associated structural dynamics by accelerated hydration transitions in combination with the lambda-exchange of free energy perturbation (FEP). Further, two challenging protein-ligand binding processes involving large configurational transitions of the receptor are studied, with hydration transitions at binding sites accelerated by Hamiltonian-simulated annealing of the hydration layer. Without the need for pathway analysis or ad hoc barrier flattening potential, LB-FES were performed with FEP/lambda-exchange molecular dynamics simulation at a minor overhead for annealing of the hydration layer. The LB-FES studies showed that the accelerated rehydration significantly enhances the collective conformational transitions of the receptor, and convergence of binding affinity calculations is obtained at a sweet-spot simulation time scale. Alchemical LB-FES with the proposed ECS strategy is free from the effort of trial and error for the setup and realizes efficient on-the-fly sampling for the collective functional response of the receptor and bound water and therefore presents a practical approach to high-throughput screening in drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Can local white dwarfs constrain dark matter interactions?

We investigate whether nearby white dwarfs (WDs) can constrain dark matter (DM) interactions with ordinary matter. As experimental sensitivity improves, driven by the Gaia mission, the sample volume of nearby WDs has been increasing over recent years. We carefully select a sample of ten cold, isolated, non-magnetic WDs within 13 pc of the Sun. We model their carbon-oxygen interior using a finite temperature relativistic equation of state and model atmospheres to infer their core temperatures. This enables us to perform a thorough estimation of the DM capture rate and evaporation mass using actual astrophysical observations. Given the low local DM density, we focus on DM that annihilates into long-lived mediators, which escape the WD and later decay into photons. While Fermi-LAT data shows no significant gamma-ray excess, future telescopes, CTA North & South, LHAASO, SWGO, could probe DM-nucleon cross sections down to ∼ 10 -41 cm 2 for DM masses above the TeV scale. Our results are competitive with current direct detection bounds (e.g., LZ) in the multi-TeV regime. This work underscores the importance of systematic WD studies in the broader landscape of DM detection and demonstrates the synergy between astrophysical and terrestrial searches in exploring DM interactions.

79 ASTRONOMY AND ASTROPHYSICS↗

On the electron affinities of the Ca, Sc, Ti and Y atoms

For the Ca, Sc, Ti and Y atoms calculations are performed for the ground states of the neutrals and the ground and several low-lying excited states of the negative ions. Overall the computed electron affinities are in good accord with experiment. The calculations show the rapid stabilization of the 3d orbital relative to the 4p as the nuclear charge increases. The 3F(0) and 3D(0) terms are found to be close in energy in Sc(-) and in Y(-). This confirms earlier speculation that some of the peaks in the photodetachment spectra of Y(-) originate from the bound excited 3F(0) term of Y(-).

Bauschlicher, Charles W., Jr.↗

Sloshing dynamics on rotating helium dewar tank

The generalized mathematical formulation of sloshing dynamics for partially filled liquid of cryogenic superfluid helium II in dewar containers driven by both the gravity gradient and jitter accelerations applicable to scientific spacecraft which is eligible to carry out spinning motion and/or slew motion for the purpose to perform scientific observation during the normal spacecraft operation are investigated. An example is given with Gravity Probe-B (GP-B) spacecraft which is responsible for the sloshing dynamics. The jitter accelerations include slew motion, spinning motion, atmospheric drag on the spacecraft, spacecraft attitude motions arising from machinery vibrations, thruster firing, pointing control of spacecraft, crew motion, etc. Explicit mathematical expressions to cover these forces acting on the spacecraft fluid systems are derived. The numerical computation of sloshing dynamics were based on the non-inertia frame spacecraft bound coordinate, and solve time dependent, three-dimensional formulations of partial differential equations subject to initial and boundary conditions. The explicit mathematical expressions of boundary conditions to cover capillary force effect on the liquid vapor interface in microgravity environments are also derived. The formulations of fluid moment and angular moment fluctuations in fluid profiles induced by the sloshing dynamics, together with fluid stress and moment fluctuations exerted on the spacecraft dewar containers were derived. Results were widely published in the open journals.

Hung, R. J.↗

Automated Scalability Analysis Tools for Message Passing Parallel Programs

In order to develop scalable parallel applications, a number of programming decisions have to be made during the development of the program. Performance tools that help in making these decisions are few, if existent. Traditionally, performance tools have focused on exposing performance bottlenecks of small-scale executions of the program. However, it is common knowledge that programs that perform exceptionally well on small processor configurations, more often than not, perform poorly when executed on larger processor configurations. Hence, new tools that predict the execution characteristics of scaled-up programs are an essential part of an application developers toolkit. In this paper we discuss important issues that need to be considered in order to build useful scalability analysis tools for parallel programs. We introduce a simple tool that automatically extracts scalability characteristics of a class of deterministic parallel programs. We show with the help of a number of results on the Intel iPSC/860, that predictions are within reasonable bounds.

Sarukkai, Sekhar R.↗

Autonomic Management of Space Missions

With NASA s renewed commitment to outer space exploration, greater emphasis is being placed on both human and robotic exploration. Even when humans are involved in the exploration, human tending of assets becomes cost-prohibitive or in many cases is simply not feasible. In addition, certain exploration missions will require spacecraft that will be capable of venturing where humans cannot be sent. Early space missions were operated manually from ground control centers with little or no automated operations. In the mid-l980s, the high costs of satellite operations prompted NASA, and others, to begin automating as many functions as possible. In our context, a system is autonomous if it can achieve its goals without human intervention. A number of more-or-less automated ground systems exist today, but work continues with the goal being to reduce operations costs to even lower levels. Cost reductions can be achieved in a number of areas. Ground control and spacecraft operations are two such areas where greater autonomy can reduce costs. As a consequence, autonomy is increasingly seen as a critical approach for robotic missions and for some aspects of manned missions. Although autonomy will be critical for the success of future missions (and indeed will enable certain kinds of science data gathering approaches), missions imbued with autonomy must also exhibit autonomic properties. Exploitation of autonomy alone, without emphasis on autonomic properties, will leave spacecraft vulnerable to the dangerous environments in which they must operate. Without autonomic properties, a spacecraft may be unable to recognize negative environmental effects on its components and subsystems, or may be unable to take any action to ameliorate the effects. The spacecraft, though operating autonomously, may then sustain a degradation of performance of components or subsystems, and consequently may have a reduced potential for achieving mission objectives. In extreme cases, lack of autonomic properties could leave the spacecraft unable to recover from faults. Ensuring that exploration spacecraft have autonomic properties will increase the survivability and therefore the likelihood of success of these missions. In fact, over time, as mission requirements increased demands on spacecraft capabilities and longevity, designers have gradually built more autonomicity into spacecraft. For example, a spacecraft in low-earth orbit may experience an out-of-bounds perturbation of its attitude (orientation) due to increased drag caused by increased atmospheric density at its altitude as a result of a sufficiently large solar flare. If the spacecraft was designed to recognize the excessive attitude perturbation, it could decide to protect itself by going into a safe-hold mode where its internal configuration and operation are altered to conserve power and its coarse attitude is adjusted to point its solar panels toward the Sun to maximize power generation. This is an example of a simple type of autonomic behavior that has actually occurred. Future mission concepts will be increasingly dependent on space system survivability enabled by more advanced types of autonomic behaviors

Hinchey, Michael G.↗

Reaction kinetics during early hydration of calcined phyllosilicates in clinker-free model systems

Investigations of nearly pure, calcined phyllosilicates (“meta-phyllosilicates”) in clinker-free model systems were performed in presence and absence of sulfate. Calorimetric investigations show a pronounced reaction during the early reaction period only for metakaolin. Quantitative in situ X-ray diffraction reveals calcium silicate hydrate formation in the systems with metakaolin and metaillite, but not in those with metamuscovite. Ettringite crystallizes in all systems containing sulfate, where only the metakaolin system reaches the maximum ettringite content possible. The amount of aluminum ions released from 2:1 meta-phyllosilicates seems to be insufficient to reach the maximum content. Differences in portlandite dissolution and bound water indicate adsorption effects of calcium or calcium – sulfate ion pair complexes on surfaces of the calcined clay particles. Thus, the chemical as well as the physical influence of the meta-phyllosilicates must be considered to predict the reaction kinetics of calcined clays during early hydration.

36 MATERIALS SCIENCE↗