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At least 1,585 records · Page 88

Insight into Molecular Basis and Dynamics of Full-length CRaf Kinase in Cellular Signaling Mechanism

This study presents the first large-scale simulation using an initial structure predicted by AI/ML algorithms for the 648-amino-acid CRaf kinase, which plays a key role in cellular signaling. Simulation results show the evolution of the predicted structure into much more compact structures with inter-domain interactions that shed insights into auto-inhibition mechanism, paradoxical effect, activation, and recruitment pathways in the CRaf kinase. Newly identified epitopes in the CRaf may suggest additional drug targets. The results were published in Biophysical Journal, DOI:10.1016/j.bpj.2024.06.028.

59 BASIC BIOLOGICAL SCIENCES↗

Time-sequenced and spectrally filtered Rayleigh imaging of shock wave and boundary layer structure for inlet characterization

Multiple pulsed Rayleigh imaging and filtered Rayleigh scattering are used to generate images of a complex boundary layer structure, shock wave/boundary layer interactions, and crossing shock waves. Time-sequenced Rayleigh images taken with a visible, double-pulsed laser system show the evolution of boundary layer structure of the internal flow in a generic cross-shock inlet. The images taken in the inlet give insight into 3D effects caused by the inlet geometry and may be used for modeling the complex flows.

Forkey, Joseph↗

Frustration-mediated crossover from long-range to short-range magnetic ordering in Y 1 – x L u x BaC o 4 O 7

The R⁢BaC⁢o 4⁢ O 7 system is a prototype geometrically frustrated magnet in which kagome planes and triangular layers of Co-O tetrahedra interleave. For R=Y, an antiferromagnetic ground state is realized due to a frustration-breaking trigonal-orthorhombic phase transition. For R = Lu, however, a long-range ordered state has rarely, if ever, been reported despite a similar symmetry-breaking transition, albeit at a significantly lower temperature. To explore this dichotomy, we present a comprehensive magnetic and structural phase diagram for Y 1-x L⁢u x BaC⁢o 4 ⁢O 7 , established through complementary neutron diffraction and magnetization measurements. Our results outline the phase evolution of the nuclear structures in response to changes in composition and temperature. Further, the temperature of the trigonal (P⁢31⁢c) to orthorhombic (Pbn⁢2 1 ) transition, T s⁢1 , decreases monotonically with increasing Lu content from 310 K for x = 0.0 to 110 K for x = 1.0. In Lu-rich compositions (0.7 ≤ x ≤ 1.0), first-order structural transitions are observed with coexisting and competing orthorhombic Pbn⁢2 1 and metastable monoclinic Cc phases. For the magnetically ordered Y-rich compositions, T- and x-dependent refinements of the magnetic structure reveal an antiferromagnetic “ribbonlike” arrangement of Co spin pairs in both the triangular and the kagome layers. A gradual suppression of long-range magnetic order is observed with increasing the Lu content, accompanied by the development of short-range magnetic correlations present in all the samples.

36 MATERIALS SCIENCE↗

Improving Search Properties in Genetic Programming

With the advancing computer processing capabilities, practical computer applications are mostly limited by the amount of human programming required to accomplish a specific task. This necessary human participation creates many problems, such as dramatically increased cost. To alleviate the problem, computers must become more autonomous. In other words, computers must be capable to program/reprogram themselves to adapt to changing environments/tasks/demands/domains. Evolutionary computation offers potential means, but it must be advanced beyond its current practical limitations. Evolutionary algorithms model nature. They maintain a population of structures representing potential solutions to the problem at hand. These structures undergo a simulated evolution by means of mutation, crossover, and a Darwinian selective pressure. Genetic programming (GP) is the most promising example of an evolutionary algorithm. In GP, the structures that evolve are trees, which is a dramatic departure from previously used representations such as strings in genetic algorithms. The space of potential trees is defined by means of their elements: functions, which label internal nodes, and terminals, which label leaves. By attaching semantic interpretation to those elements, trees can be interpreted as computer programs (given an interpreter), evolved architectures, etc. JSC has begun exploring GP as a potential tool for its long-term project on evolving dextrous robotic capabilities. Last year we identified representation redundancies as the primary source of inefficiency in GP. Subsequently, we proposed a method to use problem constraints to reduce those redundancies, effectively reducing GP complexity. This method was implemented afterwards at the University of Missouri. This summer, we have evaluated the payoff from using problem constraints to reduce search complexity on two classes of problems: learning boolean functions and solving the forward kinematics problem. We have also developed and implemented methods to use additional problem heuristics to fine-tune the searchable space, and to use typing information to further reduce the search space. Additional improvements have been proposed, but they are yet to be explored and implemented.

Janikow, Cezary Z.↗

Auroral plasma transport processes in the presence of kV potential structures

We have simulated plasma transport processes in the presence of a quasi-two-dimensional current filament, that generated kV potential structure in the auroral region. The simulation consists of a set of one-dimensional flux tube simulations with different imposed time-dependent, field-aligned currents. The model uses the 16 moment system of equations and simultaneously solves coupled continuity and momentum equations and equations describing the transport along the magnetic field lines of parallel and perpendicular thermal energy and heat flows for each species. The lower end of the simulation is at an altitude of 800 km, in the collisional topside ionosphere, while the upper end is at 10 R(sub E) in the magnetosphere. The plasma consists of hot electrons and protons of magnetospheric origin and low-energy electrons, protons, and oxygen ions of ionospheric origin. The dynamical interaction of the individual current filaments with ionospheric and magnetospheric plasma generates a potential structure in the horizontal direction and kilovolt field-aligned potential drops along the field lines. The side-by-side display exhibits the evolution of the implied potential structure in the horizontial direction. In the presence of this potential structure and parallel electric field ionospheric plasma density is depleted and velocity is reduced, while density enhancement and increased velocity is observed in magnetospheric plasma. The ionospheric and magnetospheric electron temperatures increase below 2 R(sub E) due to magnetic mirror force on converging geomagnetic field lines. The primary cross-field motion produced by the horizontal E field (E x B drift) is perpendicular to both of the significant spatial directions and is thus ignorable in this geometry. The effects of other cross-field drift processes are discussed. The simulation thus provides insight into the dynamical evolution of two-dimensional potential structures driven by an imposed finite width, field-aligned current profile.

Ganguli, Supriya B.↗

Soviet short-term forecasts of active region evolution and flare activity

The structure and strength of the magnetic fields of the Sun's active regions were studied to obtain information for short term forecasting. Intensity forecasts were then made using the information obtained on the gradients of the magnetic fields between sunspots of opposite polarity. A comparison of flare forecasting methods is presented.

Severny, A. B.↗

A proposal to conduct a Caribbean plate project involving the application of space technology to the study of Caribbean geology

The Caribbean plate project is designed to improve current understanding of geological resources and geological hazards within the Caribbean region. Models of mineral occurrence and genesis (including energy resources) on a regional scale, which contribute to nonrenewable resource investigations. Models of lithospheric stress and strain on a regional scale, which contribute to forecasting geological hazards such as earthquakes and major volcanic eruptions are developed. Geological information is synthesize, and research tools provided by space technology the study of the Earth's crust are used. The project was organized in a thematic fashion, to focus on specific geological aspects of the Caribbean plate which are considered to be key factors in developing the types of models described. The project adopts a synoptic perspective in seeking to characterize the three dimensional structure, composition, state of stress, and evolution of the entire Caribbean plate. Geological information derived from analysis of space acquired data is combined with information provided by conventional methods to obtain insight into the structure, composition, and evolution of the Earth's crust. In addition, very long baseline interferometry and laser ranging techniques, which are also based upon the use of space technology, obtain information concerning crustal motion that, in turn, provides insight into the distribution and localization of crustal stress.

Wadge, G.↗

Extension of Coronal Structure Into Interplanetary Space

The evolution of the solar corona and its imprint on the solar wind is investigated by comparing Ulysses radio occultation measurements of path-integrated electron density and density fluctuations in the heliocentric distance range of 21-32R(sub o) with simultaneous measurements of the solasr corona by the HAO Mauna Loa K-coronameter.

solar corona corona radio occultation Ulysses↗

Flux Transport and the Sun's Global Magnetic Field

The Sun s global magnetic field is produced and evolved through the emergence of magnetic flux in active regions and its transport across the solar surface by the axisymmetric differential rotation and meridional flow and the non-axisymmetric convective flows of granulation, supergranulation, and giant cell convection. Maps of the global magnetic field serve as the inner boundary condition for space weather. The photospheric magnetic field and its evolution determine the coronal and solar wind structures through which CMEs must propagate and in which solar energetic particles are accelerated and propagate. Producing magnetic maps which best represent the actual field configuration at any instant requires knowing the magnetic field over the observed hemisphere as well as knowing the flows that transport flux. From our Earth-based vantage point we only observe the front-side hemisphere and each pole is observable for only six months of the year at best. Models for the surface magnetic flux transport can be used to provide updates to the magnetic field configuration in those unseen regions. In this presentation I will describe successes and failures of surface flux transport and present new observations on the structure, the solar cycle variability, and the evolution of the flows involved in magnetic flux transport. I find that supergranules play the dominant role due to their strong flow velocities and long lifetimes. Flux is transported by differential rotation and meridional flow only to the extent that the supergranules participate in those two flows.

Hathaway, David H.↗

The differences between mass- and light-derived structural parameters over time for MaNGA elliptical galaxies

ABSTRACT We apply stellar population synthesis analysis to obtain spatially resolved archaeological inferences for a large sample of ‘red and dead’ Elliptical galaxies (Classical Ellipticals, CLEs) from the MaNGA/SDSS-IV DR15 survey. From their 2D stellar light and mass maps, we explore the differences between the radial mass and light distributions in the rest-frame bands g, r, and i as functions of look-back time, tlb, or redshift, z. We characterize these differences through the ratios between the following mass- and light-derived global properties: sizes, concentrations, and effective surface densities. We find that the mass-to-light ratios of these properties change with tlb, more the more massive the galaxies are. The CLE galaxy archaeological progenitors are, on average, less compact, concentrated, and dense in light than in mass as z decreases. However, at later times, when also the evolution of the progenitors becomes passive at all radii, there is an upturn in these trends and the differences between mass and light in compactness/concentration decrease towards z ∼ 0. The trends in the ratios of mass-to-light sizes agree qualitatively with results from direct observations in galaxy surveys at different redshifts. We discuss the caveats and interpretations of our results, and speculate that the strong structural evolution found in some previous studies for early-type galaxies could be explained partially by photometric changes rather than by intrinsic structural changes.

Ibarra-Medel, H. (ORCID:0000000297906313)↗

First M87 Event Horizon Telescope Results. VII. Polarization of the Ring

In 2017 April, the Event Horizon Telescope (EHT) observed the near-horizon region around the supermassive black hole at the core of the M87 galaxy. These 1.3 mm wavelength observations revealed a compact asymmetric ring-like source morphology. This structure originates from synchrotron emission produced by relativistic plasma located in the immediate vicinity of the black hole. Here we present the corresponding linear-polarimetric EHT images of the center of M87. We find that only a part of the ring is significantly polarized. The resolved fractional linear polarization has a maximum located in the southwest part of the ring, where it rises to the level of ~15%. The polarization position angles are arranged in a nearly azimuthal pattern. We perform quantitative measurements of relevant polarimetric properties of the compact emission and find evidence for the temporal evolution of the polarized source structure over one week of EHT observations. The details of the polarimetric data reduction and calibration methodology are provided. We carry out the data analysis using multiple independent imaging and modeling techniques, each of which is validated against a suite of synthetic data sets. The gross polarimetric structure and its apparent evolution with time are insensitive to the method used to reconstruct the image. These polarimetric images carry information about the structure of the magnetic fields responsible for the synchrotron emission. Their physical interpretation is discussed in an accompanying publication.

79 ASTRONOMY AND ASTROPHYSICS↗

Detailed modeling of hydrogen release and particle shrinkage during pyrolysis of inhomogeneous wood

Hydrogen release during pyrolysis of woody biomass is studied considering anisotropicity and inhomogeneity of wood structure. A new anisotropic shrinkage model is proposed based on the decomposition of main wood constituents, i.e., cellulose, hemicellulose, and lignin. The new shrinkage model can predict the temporal evolution of the wood structure, and the differences between axial and radial shrinkage during pyrolysis. The model agrees very well with several experimental data from the literature. Based on particle temperature during conversion, the pyrolysis is partitioned into four stages, and the hydrogen release and H 2 formation from each stage are investigated. Stage (IV) of pyrolysis, from 1000 to 1273 K, is found to be efficient for H 2 production owing to the production of considerable mass of H with a minimal amount of tar species. Furthermore, the char quality is found to be different at the end of stages (II), (III), and (IV), where around 67.7, 80.5, and 93.4% wt. of solid residue is made of carbon, respectively. The model is also used to explain how the heating rate affects the temperature distribution inside the particle and how it shifts the peak of hydrogen release. Finally, the pyrolysis of two inhomogeneous wood samples — a beech twig with bark and a beech dowel with growth rings — are investigated. The bark can affect the pyrolysis rate, products, and flow pattern inside the particle. The growth rings do not have a considerable effect on the pyrolysis rate and products, but they have a significant impact on the flow pattern. This has an important implication for char conversion studies where the internal surface area and porosity field distribution have a significant effect on the gasification and oxidation rates.

09 BIOMASS FUELS↗

Experimental and theoretical investigation of the crystalline surface, film, and interface properties of antiperovskite Mn 3 GaN grown by molecular beam epitaxy on MgO(001)

Here, we present a study of the epitaxial growth, characterization, and theoretical modeling of thin film antiperovskite Mn 3 GaN, an antiferromagnetic material with kagome structure which is grown on MgO (001) substrates using N-plasma-assisted molecular beam epitaxy. Reflection high energy electron diffraction is used to assess the in-plane evolution of the film structure during growth, and the surface is investigated in-situ using scanning tunneling microscopy and Auger electron spectroscopy. These results are combined with precision measurements done ex-situ determining the film lattice constants using a combination of x-ray diffraction with reciprocal space mapping and scanning transmission electron microscopy. Overall, a uniform, homogeneous film with an atomically smooth vacuum surface and atomically sharp substrate interface is found having very small in-plane tensile strain and mild out-of-plane compressive strain. First-principles theoretical calculations are applied in order to ascertain the lowest energy models for both the Mn 3 GaN surface and the Mn 3 GaN/MgO film/substrate interface. Models including MnGa versus MnN surface layers and MnGa versus MnN interfacial layers are considered as functions of both the Mn and Ga chemical potentials. The predictions are discussed in comparison to the experimental results. The overall findings suggest that Mn 3 GaN on MgO(001) is a viable epitaxial film which can be further explored in connection with antiferromagnetic spintronics.

Density functional theory↗

Measurement of electronic structure and surface reconstruction in the superionic Cu 2-x Te

Recently, layered copper chalcogenides Cu 2 X family (X=S, Se, Te) has attracted tremendous research interests due to their high thermoelectric performance, which is partly due to the superionic behavior of mobile Cu ions, making these compounds "phonon liquids."Here, we systematically investigate the electronic structure and its temperature evolution of the less studied single crystal Cu 2-x Te by the combination of angle resolved photoemission spectroscopy (ARPES) and scanning tunneling microscope/spectroscopy (STM/STS) experiments. While the band structure of the Cu 2-x Te shows agreement with the calculations, we clearly observe a 2×2 surface reconstruction from both our low temperature ARPES and STM/STS experiments which survives up to room temperature. Interestingly, our low temperature STM experiments further reveal multiple types of reconstruction patterns, which suggests the origin of the surface reconstruction being the distributed deficiency of liquidlike Cu ions. Our findings reveal the electronic structure and impurity level of Cu 2 Te, which provides knowledge about its thermoelectric properties from the electronic degree of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

In situ probing of structure and deagglomeration of SnO 2 colloids via small-angle X-ray scattering

Transforming dry nanopowders into stable colloidal dispersions remains challenging due to the cohesive forces between the nanoparticles (NPs) which promote agglomeration. Effective dispersion and deagglomeration of these agglomerates is a critical process in the formulation and preparation of nanoparticle-based functional materials via the colloidal route. Understanding the deagglomeration dynamics provides information to improve microstructural quality in various applications by enabling engineering of agglomerate size, structure and morphology. However, the deagglomeration process dynamics with respect to the evolution of the fractal agglomerate structures, particularly for very small NPs, is still poorly understood and requires further investigation. This study employs in situ small-angle X-ray scattering (SAXS) to investigate the sonication-induced deagglomeration of SnO 2 NPs. Electrostatically stabilized SnO 2 colloids with varying primary particle size (6–21 nm) are investigated in a specifically designed in situ cell using synchrotron-based SAXS to study the influence of sonication time and intensity on the nanoscaled agglomerates. Complete structural analysis via SAXS reveals a direct correlation between changes in agglomerate size and structure, size-dependent deagglomeration behavior and a dependence on the overall energy introduced during sonication into the dispersion regardless of the actual power as well as ultrasonic process parameters in case of SnO 2 NPs. The results suggest that control of the dispersion process during ultrasonic deagglomeration results in tailoring agglomerates with respect to size and structure.

Deagglomeration↗

Crystal structure of calcium-ferrite type NaAlSiO4 up to 45 GPa

Abstract Alkali-rich aluminous high-pressure phases including calcium-ferrite (CF) type NaAlSiO4 are thought to constitute ~20% by volume of subducted mid-ocean ridge basalt (MORB) under lower mantle conditions. As a potentially significant host for incompatible elements in the deep mantle, knowledge of the crystal structure and physical properties of CF-type phases is therefore important to understanding the crystal chemistry of alkali storage and recycling in the Earth’s mantle. We determined the evolution of the crystal structure of pure CF-NaAlSiO4 and Fe-bearing CF-NaAlSiO4 at pressures up to ~45 GPa using synchrotron-based, single-crystal X-ray diffraction. Using the high-pressure lattice parameters, we also determined a third-order Birch-Murnaghan equation of state, with V0 = 241.6(1) Å3, KT0 = 220(4) GPa, and KT0′ = 2.6(3) for Fe-free CF, and V0 = 244.2(2) Å3, KT0 = 211(6) GPa, and KT0′ = 2.6(3) for Fe-bearing CF. The addition of Fe into CF-NaAlSiO4 resulted in a 10 ± 5% decrease in the stiffest direction of linear compressibility along the c-axis, leading to stronger elastic anisotropy compared with the Fe-free CF phase. The NaO8 polyhedra volume is 2.6 times larger and about 60% more compressible than the octahedral (Al,Si)O6 sites, with K0NaO8 = 127 GPa and K0(Al,Si)O6 ~304 GPa. Raman spectra of the pure CF-type NaAlSiO4 sample shows that the pressure coefficient of the mean vibrational mode, 1.60(7) cm–1/GPa, is slightly higher than 1.36(6) cm−1/GPa obtained for the Fe-bearing CF-NaAlSiO4 sample. The ability of CF-type phases to contain incompatible elements such as Na beyond the stability field of jadeite requires larger and less-compressible NaO8 polyhedra. Detailed high-pressure crystallographic information for the CF phases provides knowledge on how large alkali metals are hosted in alumina framework structures with stability well into the lowermost mantle.

Geochemistry & Geophysics↗