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At least 433 records · Page 24

Electron Bifurcating Hydrogenases

The importance of electron-bifurcating enzymes is manifest by their ability to maximize energy efficiency. Specifically, they couple a downhill oxidation-reduction (redox) reaction with an uphill redox reaction. Since the rapid increase in the discovery of bifurcating enzymes starting in 2008, there has been interest in incorporating their mechanistic principles into artificial/semiartificial systems to drive chemically challenging reactions. This has yet to be achieved, partly because the details of electron bifurcation, i.e. mechanisms, are largely elusive. Nevertheless, much progress has been made in understanding reactivities, structures, and some mechanistic aspects of these enzymes. Notable examples are electron-bifurcating hydrogenases, which are the focus of this chapter. The chapter is organized as follows. Section 11.1 provides an overview of hydrogenases and electron bifurcation. In Section 11.2, some physiological roles of electron-bifurcating hydrogenases are highlighted. Additionally, electron-bifurcating subunit compositions and biochemical reactivities are comprehensively tabulated, and some key points/considerations about these are noted. In Section 11.3, we discuss the known structures of these enzymes, which provide insight into their complex arrangements of redox cofactors, such as iron-sulfur clusters. Also provided are tabulations and discussions of some biophysical properties of the cofactors. In Section 11.4, we discuss the mechanistic proposals of these enzymes, which are primarily based on structural information. Areas of research that are much needed are outlined in Section 11.5. We conclude on the note that what is learned from electron-bifurcating hydrogenases has applicability to other bifurcating enzymes, nonbifurcating analogs, and mechanistic enzymology at large.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The dynamics of superclusters - Initial determination of the mass density of the universe at large scales

The radial velocities of cluster members of two rich, large superclusters have been measured in order to probe the supercluster mass densities, and simple evolutionary models have been computed to place limits upon the mass density within each supercluster. These superclusters represent true physical associations of size of about 100 Mpc seen presently at an early stage of evolution. One supercluster is weakly bound, the other probably barely bound, but possibly marginally unbound. Gravity has noticeably slowed the Hubble expansion of both superclusters. Galaxy surface-density counts and the density enhancement of Abell clusters within each supercluster were used to derive the ratio of mass densities of the superclusters to the mean field mass density. The results strongly exclude a closed universe.

Ford, H. C.↗

Global Weather States and Their Properties from Passive and Active Satellite Cloud Retrievals

In this study, the authors apply a clustering algorithm to International Satellite Cloud Climatology Project (ISCCP) cloud optical thickness-cloud top pressure histograms in order to derive weather states (WSs) for the global domain. The cloud property distribution within each WS is examined and the geographical variability of each WS is mapped. Once the global WSs are derived, a combination of CloudSat and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) vertical cloud structure retrievals is used to derive the vertical distribution of the cloud field within each WS. Finally, the dynamic environment and the radiative signature of the WSs are derived and their variability is examined. The cluster analysis produces a comprehensive description of global atmospheric conditions through the derivation of 11 WSs, each representing a distinct cloud structure characterized by the horizontal distribution of cloud optical depth and cloud top pressure. Matching those distinct WSs with cloud vertical profiles derived from CloudSat and CALIPSO retrievals shows that the ISCCP WSs exhibit unique distributions of vertical layering that correspond well to the horizontal structure of cloud properties. Matching the derived WSs with vertical velocity measurements shows a normal progression in dynamic regime when moving from the most convective to the least convective WS. Time trend analysis of the WSs shows a sharp increase of the fair-weather WS in the 1990s and a flattening of that increase in the 2000s. The fact that the fair-weather WS is the one with the lowest cloud radiative cooling capability implies that this behavior has contributed excess radiative warming to the global radiative budget during the 1990s.

histograms↗

Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of current approaches, we predict the results of an upcoming ultrafast diffraction experiment on the photodynamics of cyclobutanone after excitation to the lowest lying Rydberg state (S 2 ). A picosecond of nonadiabatic dynamics is described with ab initio multiple spawning. Herein we use both time dependent density functional theory (TDDFT) and equation-of-motion coupled cluster singles and doubles (EOM-CCSD) theory for the underlying electronic structure theory. We find that the lifetime of the S 2 state is more than a picosecond (with both TDDFT and EOM-CCSD). The predicted ultrafast electron diffraction spectrum exhibits numerous structural features, but weak time dependence over the course of the simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hot gas in clusters of galaxies

Radio and X-ray observations are discussed which seem to favor the presence of a hot intracluster gas in rich clusters of galaxies. On the assumption that the X-rays are produced by thermal bremsstrahlung, a temperature of the order of 100 million K and a density of a few thousandths per cu cm are computed for the intracluster gas. Theories on the origin and dynamics of this gas are reviewed, and the discovery of an iron line in the spectrum of the Perseus cluster is taken as strong evidence for thermal emission from a hot intracluster gas. Effects of and on the intracluster gas are considered, particularly the formation of radio-tail galaxies due to ram pressure on the galaxies in rich clusters, stripping of interstellar gas from the galaxies, and heating of the intracluster gas by the galaxies. It is concluded that the intracluster gas: (1) originated partially in primordial matter that collapsed into the clusters and partially in gas lost from the galaxies, (2) is in static or almost static equilibrium in the clusters, and (3) either is tightly bound or has an equation of state corresponding to a gamma value of less than 5/3.

Lea, S. M.↗

Identifying Climate Patterns Using Clustering Autoencoder Techniques

Abstract The complexity of growing spatiotemporal resolution of climate simulations produces a variety of climate patterns under different projection scenarios. This paper proposes a new data-driven climate classification workflow via an unsupervised deep learning technique that can dimensionally reduce the vast volume of spatiotemporal numerical climate projection data into a compact representation. We aim to identify distinct zones that capture multiple climate variables as well as their future changes under different climate change scenarios. Our approach leverages convolutional autoencoders combined with k -means clustering (standard autoencoder) and online clustering based on the Sinkhorn–Knopp algorithm (clustering autoencoder) across the conterminous United States (CONUS) to capture unique climate patterns in a data-driven fashion from the Geophysical Fluid Dynamics Laboratory Earth System Model with GOLD component (GFDL-ESM2G). The developed approach compresses 70 years of GFDL-ESM2G simulation at 0.125° spatial resolution across the CONUS under multiple warming scenarios to a lower-dimensional space by a factor of 660 000 and then tested on 150 years of GFDL-ESM2G simulation data. The results show that five climate clusters capture physically reasonable and spatially stable climatological patterns matched to known climate classes defined by human experts. Results also show that using a clustering autoencoder can reduce the computational time for clustering by up to 9.2 times when compared to using a standard autoencoder. Our five unique climate patterns resulting from the deep learning–based clustering of the lower-dimensional space thereby enable us to provide insights on hydrometeorology and its spatial heterogeneity across the conterminous United States immediately without downloading large climate datasets. Significance Statement This paper presents a data-driven climate classification approach using unsupervised deep learning to dimensionally reduce climate model outputs and to identify distinct climate regions for their future changes. Our approach compresses climate information for 70 years of Geophysical Fluid Dynamics Laboratory Earth System Model data across the conterminous United States (CONUS) at 0.125° spatial resolution. The results reveal that five climate clusters capture reasonable and stable climatological patterns matched to known climate patterns. The embedded clustering process in deep learning provides ×9.2 times faster execution than the k -means clustering technique. These results give us insight about climate spatial patterns and heterogeneity of hydrological patterns across the conterminous United States without downloading large climate datasets.

Kurihana, Takuya↗

Scalable Generation of High-fidelity Synthetic Population Ensembles

Used within social simulations, synthetic population ensembles enable uncertainty quantification (UQ) methods for obtaining more robust model inference and prediction. A synthetic population ensemble is a series of plausible virtual reconstructions of an area’s population at the granularity of people and residences, generated stochastically to preserve privacy of the source population survey’s respondents. In this paper, we demonstrate the production of large synthetic population ensembles for the U.S. via Oak Ridge National Laboratory’s UrbanPop framework to support modeling of high spatial resolution energy affordability metrics from nationwide social surveys in collaboration with the fusionACS project. The study involves two scenarios: creating ensembles for (1) 17 U.S. metropolitan areas in 2019 and (2) full U.S. Census Divisions in 2023, with each scenario consisting of 41 population instances (a base realization and 40 replicates). To accomplish this task at scale, we configured an integrated system within a research cloud, comprised of virtual containerizations, GPU-enhanced functionality, and orchestrated deployments of UrbanPop’s maturing Likeness Python ecosystem. Results demonstrate we maintained high-fidelity approximations of residential totals by areas of interest and the demographic characteristics of neighborhoods while reducing manual workflow burdens. Finally, we discuss plans to fine-tune and further develop our automated workflows for truly distributed job orchestration to increase computational efficiency, as well as provide an outlook for broadening applications of the ensembles.

Cluster computing↗

An atomic cluster expansion (ACE) potential for water under extreme conditions

We present a machine learning interatomic potential for water designed to capture its complex multiphase behavior, including both molecular and superionic ice phases. The potential is based on the atomic cluster expansion (ACE) formulation and has been parameterized to enable high-fidelity molecular dynamics simulations of water under extreme conditions, for pressures up to 100 GPa and for temperatures between 500 and 6000 K. A diverse range of configurations was generated through ab initio molecular dynamics (AI-MD) simulations, covering insulating and superionic ice phases, liquid water, and dissociated plasma phase. We demonstrate that the H 2 O ACE potential accurately reproduces experimental and DFT predicted isotherms and Hugoniots. Crucially, the potential is able to capture the intricate phase behavior of water, including the transition from molecular fluid to the appropriate solid ice phases, and the superionic ice phases. This work provides a robust interatomic potential that can be used for large-scale, accurate simulations of water under extreme thermodynamic conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Thermally induced mimicry of quantum cluster excitations and implications for the magnetic transition in FePSe 3

In two dimensional magnets, the interplay of thermal fluctuations and spin anisotropy control the existence of long-range magnetic order. In the van der Waals antiferromagnets FePX 3 , orbital degeneracy in the 𝑡 2⁢𝑔 levels of the Fe 2+ ions in octahedral coordination yields strong uniaxial anisotropy, which stabilizes magnetic order up to 𝑇 ≈ 100 K. Recent inelastic neutron scattering measurements around the magnetic ordering transition have shown the existence of a broad spectrum of magnetic fluctuations with nontrivial momentum dependence, which has been interpreted as evidence for localized entangled cluster excitations. In this paper, we offer an alternative interpretation using classical nonlinear spin dynamics simulations. We present stochastic Landau Lifshitz dynamics simulations that reproduce the neutron scattering measurements of Chen et al. [npj Quantum Mater. 9, 40 (2024)] on FePSe 3 . These calculations faithfully explain the dynamical structure factor's momentum and energy dependence and point to a classical origin for the excitations observed in neutron spectroscopy and that the order-disorder transition can be understood in terms of thermal fluctuations overcoming the anisotropy energy.

Landau-Lifschitz-Gilbert equation↗

Searching for the Most Harmful Field Errors in the HSR IR Superconducting Magnets

In this project, we improve beam stability for the Electron-Ion Collider. Magnetic field errors can reduce beam stability, making it essential to identify the field errors that have the greatest impact on accelerator performance. However, this is particularly challenging because beam stability depends on the complex interactions of many magnetic field errors, resulting in a high-dimensional and nonlinear optimization problem. We determine which field errors are the most influential for the large physical aperture superconducting magnet B2PF, a critical magnet in the Interaction Region (IR) in the Hadron Storage Ring (HSR). We complete and analyze nearly 30,000 simulations on the Brookhaven National Laboratory Linux Cluster by varying 18 nonlinear magnetic field errors. We evaluate beam stability using the dynamic aperture and the tune diffusion. We identify the field errors that most strongly influence beam stability and establish quantitative field error tolerances that improve accelerator performance.

43 PARTICLE ACCELERATORS↗

Optical radiation from the interaction of energetic atoms, ions, electrons, and photons with surfaces

Heavy particle, electron, and UV photon bombardment of solid surfaces has been recently observed to result in the emission of infrared, visible, and ultraviolet radiation. This effect occurs over a wide range of incident projectile energies. Line radiation arising from transitions between discrete atomic or molecular levels may be attributed to the decay of excited particles which have been sputtered or electronically/chemically desorbed from the surface. Broadband continuum radiation, which is also observed, is believed to arise either from fluorescence of the near surface bulk or from the radiative decay of desorbed excited clusters. Spacecraft, in the ambient near Earth environment, are subject to such bombardment. The dynamics of energetic particle and photon beam interactions with surfaces which lead to surface erosion and glow phenomena will be treated. In addition, projected experimental and theoretical studies of oxygen and nitrogen beam surface interactions on materials characteristic of spacecraft surfaces will be discussed.

Tolk, N. H.↗

Comparative properties of Virgo Cluster dwarf irregulars and spirals

The optical and neutral hydrogen data for all spiral and late-type dwarf irregular galaxies in the Virgo Cluster catalog are analyzed. In particular, the continuity of optical properties, hydrogen masses, and dynamical properties are examined as functions of morphology and luminosity from the largest spirals through the faintest dwarfs (omitting blue compact dwarf galaxies); the effects of environment on H I content; mass segregation; and the Tully-Fisher relations. The spiral plus dwarf sample forms a continuous but nonhomologous sequence. Indicative dynamical mass-to-light ratios are relatively constant throughout; hydrogen mass-to-light ratios show only a slight increase with decreasing luminosity. The Tully-Fisher relations extend with continuous slope from spirals through dwarfs. The dwarfs show some evidence of ram-pressure stripping by the intracluster medium, but as a group do not seem to be stripped more heavily than spirals. There is no evidence of mass segregation even for the very low mass dwarfs versus giant spirals.

Hoffman, G. Lyle↗

Flexible structure control experiments using a real-time workstation for computer-aided control engineering

A Real-Time Workstation for Computer-Aided Control Engineering has been developed jointly by the Communications Research Centre (CRC) and Ruhr-Universitaet Bochum (RUB), West Germany. The system is presently used for the development and experimental verification of control techniques for large space systems with significant structural flexibility. The Real-Time Workstation essentially is an implementation of RUB's extensive Computer-Aided Control Engineering package KEDDC on an INTEL micro-computer running under the RMS real-time operating system. The portable system supports system identification, analysis, control design and simulation, as well as the immediate implementation and test of control systems. The Real-Time Workstation is currently being used by CRC to study control/structure interaction on a ground-based structure called DAISY, whose design was inspired by a reflector antenna. DAISY emulates the dynamics of a large flexible spacecraft with the following characteristics: rigid body modes, many clustered vibration modes with low frequencies and extremely low damping. The Real-Time Workstation was found to be a very powerful tool for experimental studies, supporting control design and simulation, and conducting and evaluating tests withn one integrated environment.

Stieber, Michael E.↗

A US coordination Facility for the Spectrum-X-Gamma Observatory

We have completed our efforts in support of the Spectrum X Gamma mission under a NASA grant. These activities have included direct support to the mission, developing unifying tools applicable to SXG and other X-ray astronomy missions, and X-ray astronomy research to maintain our understanding of the importance and relevance of SXG to the field. SXG provides: 1) Simultaneous Multiwavelength Capability; 2) Large Field of View High Resolution Imaging Spectroscopy; 3) Sensitive Polarimetry with SXRP (Stellar X-Ray Polarimeter). These capabilities will ensure the fulfillment of the following objectives: understanding the accretion dynamics and the importance of reprocessing, upscattering, and disk viscosity around black holes; studying cluster mergers; spatially resolving cluster cooling flows to detect cooling gas; detecting cool gas in cluster outskirts in absorption; mapping gas in filaments around clusters; finding the 'missing' baryons in the Universe; determining the activity history of the black hole in the Galactic Center of our own central black hole; determining pulsar beam geometry; searching for the Lense-Thirring effect in black hole sources; constraining emission mechanisms and accretion geometry in AGN.

Forman, W.↗

NASA Tech Briefs, July 2013

Dielectrophoresis-Based Particle Sensor Using Nanoelectrode Arrays; Multi-Dimensional Damage Detection for Surfaces and Structures; ULTRA: Underwater Localization for Transit and Reconnaissance Autonomy; Autonomous Cryogenic Leak Detector for Improving Launch Site Operations; Submillimeter Planetary Atmospheric Chemistry Exploration Sounder; Method for Reduction of Silver Biocide Plating on Metal Surfaces; Silicon Micromachined Microlens Array for THz Antennas; Forward-Looking IED Detector Ground Penetrating Radar; Fully Printed, Flexible, Phased Array Antenna for Lunar Surface Communication, Battery Charge Equalizer with Transformer Array; An Efficient, Highly Flexible Multi-Channel Digital Downconverter Architecture; Dimmable Electronic Ballast for a Gas Discharge Lamp; Conductive Carbon Nanotube Inks for Use with Desktop Inkjet Printing Technology; Enhanced Schapery Theory Software Development for Modeling Failure of Fiber-Reinforced Laminates; High-Performance, Low-Temperature-Operating, Long-Lifetime Aerospace Lubricants; Carbon Nanotube Microarrays Grown on Nanoflake Substrates; Differential Muon Tomography to Continuously Monitor Changes in the Composition of Subsurface Fluids; Microgravity Drill and Anchor System; 20 Granular Media-Based Tunable Passive Vibration Suppressor; 21 Miga Aero Actuator and 2D Machined Mechanical Binary Latch; Micro-XRF for In Situ Geological Exploration of Other Planets; Hydrogen-Enhanced Lunar Oxygen Extraction and Storage Using Only Solar Power; Uplift of Ionospheric Oxygen Ions During Extreme Magnetic Storms; Miniaturized, High-Speed, Modulated X-Ray Source; Hollow-Fiber Spacesuit Water Membrane Evaporator 25 High-Power Single-Mode 2.65-micrometers InGaAsSb/AlInGaAsSb Diode Lasers; Optical Device for Converting a Laser Beam Into Two Co-aligned but Oppositely Directed Beams; A Hybrid Fiber/Solid-State Regenerative Amplifier with Tunable Pulse Widths for Satellite Laser Ranging; X-Ray Diffractive Optics; SynGenics Optimization System (SynOptSys); 29 CFD Script for Rapid TPS Damage Assessment; radEq Add-On Module for CFD Solver Loci-CHEM; Science Opportunity Analyzer (SOA) Version 8; 30 Autonomous Byte Stream Randomizer; Distributed Engine Control Empirical/Analytical Verification Tools; Dynamic Server-Based KML Code Generator Method for Level-of-Detail Traversal of Geospatial Data; Automated Planning of Science Products Based on Nadir Overflights and Alerts for Onboard and Ground Processing; Linked Autonomous Interplanetary Satellite Orbit Navigation; Risk-Constrained Dynamic Programming for Optimal Mars Entry, Descent, and Landing; Scheduling Operations for Massive Heterogeneous Clusters; Deepak Condenser Model (DeCoM); Flight Software Math Library; Recirculating 1-K-Pot for Pulse-Tube Cryostats; 35 Method for Processing Lunar Regolith Using Microwaves; Wells for In Situ Extraction of Volatiles from Regolith (WIEVR); and Estimating the Backup Reaction Wheel Orientation Using Reaction Wheel Spin Rates Flight Telemetry from a Spacecraft.

Source record↗

Is the M81 fast radio burst host globular cluster special?

We use multiband archival Hubble Space Telescope (HST) observations to measure the photometric and structural parameters of the M81 globular cluster (GC) that hosts the fast radio burst FRB 20200120E. Our best-fitting King model has an effective radius rh = 3.06 pc with a moderate King model concentration of c = 53, and an inferred core radius of 0.81 pc. We revisit the exact astrometric location of the FRB within the cluster, and find that FRB 20200120E is located 1.92 pc from the center, but within the projected half-light radius. We estimate the relative encounter rate of the FRB host, along with the corresponding rates of 210 other GCs in M81, and compare these values with the encounter rates of Galactic GCs. The FRB resides in a GC with an encounter rate that is moderately higher than the median stellar encounter rate in our two comparison samples. While the estimated encounter rate of the FRB host cluster (e.g., ∼50% of a cluster like 47 Tuc) is sufficient to allow the possibility that the FRB formed dynamically, our results do not place strong constraints on this scenario due to the limitations of the available HST data and the possible systematic uncertainties and selection effects in the comparison data.

Kristen C. Dage↗

The orbital eccentricities of binary millisecond pulsars in globular clusters

Low-mass binary millisecond pulsars (LMBPs) are born with very small orbital eccentricities, typically of order e(sub i) approximately 10(exp -6) to 10(exp -3). In globular clusters, however, higher eccentricities e(sub f) much greater than e(sub i) can be induced by dynamical interactions with passing stars. Here we show that the cross section for this process is much larger than previously estimated. This is becuse, even for initially circular binaries, the induced eccentricity e(sub f) for an encounter with pericenter separation r(sub p) beyond a few times the binary semimajor axis a declines only as a power law (e(sub f) varies as (r(sub p)/a)(exp -5/2), and not as an exponential. We find that all currently known LMBPs in clusters were probably affected by interactions, with their current eccentricities typically greater than at birth by an order of magnitude or more.

Rasio, Frederic A.↗

Thermodynamic Behavior of Nano-sized Gold Clusters on the (001) Surface

We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find that the top-most hexagonal layer contracts as temperature increases, whereas the second layer expands or contracts depending on the system size. The magnitude of expansion coefficient of the top layer is much larger than that of the other layers. The calculated thermal expansion coefficients of the top-most layer are about -4.93 x 10(exp -5)Angstroms/Kelvin for the (262 x 227)Angstrom cluster and -3.05 x 10(exp -5)Angstroms/Kelvin for (101 x 87)Angstrom cluster. The Fast Fourier Transform (FFT) image of the atomic density shows that there exists a rotated domain of the top-most hexagonal cluster with rotation angle close to 1 degree at temperature T less than 1000Kelvin. As the temperature increases this domain undergoes a surface orientational phase transition. These predictions are in good agreement with previous phenomenological theories and experimental studies.

Paik, Sun M.↗