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At least 1,009 records · Page 56

Shear-induced breaking of cages in colloidal glasses: Scattering experiments and mode coupling theory

We employ x-ray scattering on sheared colloidal suspensions and mode coupling theory to study structure factor distortions of glass-forming systems under shear. We find a transition from quadrupolar elastic distortion at small strains to quadrupolar and hexadecupolar modes in the stationary state. The latter are interpreted as signatures of plastic rearrangements in homogeneous, thermalized systems. From their transient evolution with strain, we identify characteristic strain and length-scale values where these plastic rearrangements dominate. This characteristic strain coincides with the maximum of the shear stress versus strain curve, indicating the proliferation of plastic flow. The hexadecupolar modes dominate at the wavevector of the principal peak of the equilibrium structure factor that is related to the cage-effect in mode coupling theory. We hence identify the structural signature of plastic flow of glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stress-strain state of mechanical rebar couplings

Mechanical rebar couplers are preferable in the advanced building construction and structural design of anti-seismic elements. The paper presents destructive inspection techniques used to investigate stress fields (tensile and compressive) and deformation curves for mechanical rebar splicing. The properties of mechanical rebar splicing are investigated by the non-destructive testing digital radiography. The behavior of real connections (column-to-column, beam-to-column) is studied under static and dynamic loads. Investigation results allow the elaboration of recommendations on their application in the universal prefabricated anti-seismic structural system developed at Tomsk State University of Architecture and Building, Tomsk, Russia.

42 ENGINEERING↗

Controllable Curved Mirrors Made from Single-Layer EAP Films

A document proposes that lightweight, deployable, large-aperture, controllable curved mirrors made of reflectively coated thin electroactive-polymer (EAP) films be developed for use in spaceborne microwave and optical systems. In these mirrors, the EAP films would serve as both structures and actuators. EAPs that are potentially suitable for such use include piezoelectric, electrostrictive, ferroelectric, and dielectric polymers. These materials exhibit strains proportional to the squares of applied electric fields. Utilizing this phenomenon, a curved mirror according to the proposal could be made from a flat film, upon which a nonuniform electrostatic potential (decreasing from the center toward the edge) would be imposed to obtain a required curvature. The effect would be analogous to that of an old-fashioned metalworking practice in which a flat metal sheet is made into a bowl by hammering it repeatedly, the frequency of hammer blows decreasing with distance from the center. In operation, the nonuniform electrostatic potential could be imposed by use of an electron gun. Calculations have shown that by use of a single- layer film made of a currently available EAP, it would be possible to control the focal length of a 2-m-diameter mirror from infinity to 1.25 m.

Bao, Xiaoqi↗

Impact of Ultraviolet Irradiation on Stress–Strain Behavior of Syndiotactic 1,2-Polybutadien: The Role of Oxidation

We studied the impact of ultraviolet (UV) irradiation on stress–strain characteristics, derived from uniaxial stretching measurements, and the molecular structure (photoinduced changes) of syndiotactic 1,2-polybutadien, a polymer with thermoplastic elastomer properties. Uniaxial stretching stress–strain curves are recorded for samples subjected to UV irradiation for different times and the effects UV irradiation has on the stress–strain behavior of polymers are analyzed. Long UV irradiation is found to markedly increase the hardening of polymers: Young’s modulus and yield strength increase, while the fracture strain decreases. At the same time, we observe a sharp increase in polymer molecular weight and its considerable oxidation that particularly involves surface layers. The mechanisms of cross-linking between macromolecules and their simultaneous oxidation induced by exposure to UV light are discussed along with the role these processes play in evolution of the physical mechanical properties under UV irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory

The influence of pressure on the thermodynamic, structural, and elastic properties of the 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) molecular crystal at T = 0 is systematically studied. Calculations are carried out using density functional theory methods in a plane wave basis set with dispersion corrections for the exchange-correlation part of total energy, and ultrasoft pseudopotentials. The equilibrium unit cell parameters, the cold compression curve in the pressure range of 0–50 GPa and the sound speeds are computed. The effect of finite pressure on the molecular structure of TATB is elucidated from the analysis of relative changes in the intra- and intermolecular geometrical parameters. For the first time, the full set of elastic constants of this crystal at zero and non-zero pressures is determined from ab initio calculations. The resulted structural, elastic, and acoustic properties of TATB are shown to be in a good agreement with available experimental and theoretical data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Hierarchical Modeling for Reactive Power Optimization With Joint Transmission and Distribution Networks by Curve Fitting

Here, in order to solve the reactive power optimization with joint transmission and distribution networks, a hierarchical modeling method is proposed in this paper. It allows the reactive power optimization of transmission and distribution networks to be performed separately, leading to a master–slave structure and improves traditional centralized modeling methods by alleviating the big data problem in a control center. Specifically, the transmission-distribution-network coordination issue of the hierarchical modeling method is investigated. First, a curve-fitting approach is developed to provide a cost function of the slave model for the master model, which reflects the impacts of each slave model. Second, the transmission and distribution networks are decoupled at feeder buses, and all the distribution networks are coordinated by the master reactive power optimization model to achieve the global optimality. Finally, numerical results on two test systems verify the effectiveness of the proposed hierarchical modeling and curve-fitting methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

More exact results in the Wilson loop defect CFT: bulk-defect OPE, nonplanar corrections and quantum spectral curve

We perform here exact computations of correlation functions of 1/2-BPS local operators and protected operator insertions on the 1/8-BPS Wilson loop in $\mathcal{N}=4$ SYM. This generalizes the results of our previous paper arXiv:1802.05201, which employs supersymmetric localization, OPE and the Gram-Schmidt process. In particular, we conduct a detailed analysis for the 1/2-BPS circular (or straight) Wilson loop in the planar limit, which defines an interesting nontrivial defect CFT. We compute its bulk-defect structure constants at finite 't Hooft coupling, and present simple integral expressions in terms of the $Q$-functions that appear in the Quantum Spectral Curve---a formalism originally introduced for the computation of the operator spectrum. The results at strong coupling are found to be in precise agreement with the holographic calculation based on perturbation theory around the AdS$_2$ string worldsheet, where they correspond to correlation functions of open string fluctuations and closed string vertex operators inserted on the worldsheet. Along the way, we clarify several aspects of the Gram-Schmidt analysis which were not addressed in the previous paper. Specifically, we clarify the role played by the multi-trace operators at the non-planar level, and confirm its importance by computing the non-planar correction to the defect two-point function. We also provide a formula for the first non-planar correction to the defect correlators in terms of the Quantum Spectral Curve, which suggests the potential applicability of the formalism to the non-planar correlation functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Fractal structure of the interplanetary magnetic field

Under some conditions, time series of the interplanetary magnetic field strength and components have the properties of fractal curves. Magnetic field measurements made near 8.5 AU by Voyager 2 from June 5 to August 24, 1981 were self-similar over time scales from approximately 20 sec to approximately 3 x 100,000 sec, and the fractal dimension of the time series of the strength and components of the magnetic field was D = 5/3, corresponding to a power spectrum P(f) approximately f sup -5/3. Since the Kolmogorov spectrum for homogeneous, isotropic, stationary turbulence is also f sup -5/3, the Voyager 2 measurements are consistent with the observation of an inertial range of turbulence extending over approximately four decades in frequency. Interaction regions probably contributed most of the power in this interval. As an example, one interaction region is discussed in which the magnetic field had a fractal dimension D = 5/3.

Burlaga, L. F.↗

Fractal structure of the interplanetary magnetic field

Under some conditions, time series of the interplanetary magnetic field strength and components have the properties of fractal curves. Magnetic field measurements made near 8.5 AU by Voyager 2 from June 5 to August 24, 1981 were self-similar over time scales from approximately 20 sec to approximately 3 x 100,000 sec, and the fractal dimension of the time series of the strength and components of the magnetic field was D = 5/3, corresponding to a power spectrum P(f) approximately f sup -5/3. Since the Kolmogorov spectrum for homogeneous, isotropic, stationary turbulence is also f sup -5/3, the Voyager 2 measurements are consistent with the observation of an inertial range of turbulence extending over approximately four decades in frequency. Interaction regions probably contributed most of the power in this interval. As an example, one interaction region is discussed in which the magnetic field had a fractal dimension D = 5/3.

Burlaga, L. F.↗

Streamline curvature in supersonic shear layers

Results of an experimental investigation in which a curved shear layer was generated between supersonic flow from a rectangular converging/diverging nozzle and the freestream in a series of open channels with varying radii of curvature are reported. The shear layers exhibit unsteady large-scale activity at supersonic pressure ratios, indicating increased mixing efficiency. This effect contrasts with supersonic flow in a straight channel, for which no large-scale vortical structure development occurs. Curvature must exceed a minimum level before it begins to affect the dynamics of the supersonic shear layer appreciably. The curved channel flows are compared with reference flows consisting of a free jet, a straight channel, and wall jets without sidewalls on a flat and a curved plate.

Kibens, V.↗

Oxidative Stress and the Neuroconsequences of Spaceflight Environment - Immune Dysregulation and Antioxidant Dietary Countermeasure Efficacy

In this project, we will test the hypothesis that Ionizing Radiation (IR), microgravity and social isolation combine synergistically to trigger an oxidative stress response that alters immune homeostasis, brain structure and function, and neurobehavioral and cognitive performance. Specific Aims for this project are: (1) Determine dose-response curves for acute ‘Five-Ion GCR Simulation’ exposure for immune, brain and performance responses in crew age-matched adult male and female mice; (2) Determine effects of acute ‘Five-Ion GCR Simulation’ exposure singly and in combination with simulated microgravity and social isolation, on immune, brain and performance responses in crew age-matched male and female mice mimicking deep space missions; and (3) Determine efficacy of the dietary antioxidant, Nicotinamide Mononucleotide (NMN), a key intermediate in nicotinamide adenine dinucleotide (NAD+) biosynthesis. The project relies on established and highly translatable ground-based mouse models and assays with IR exposures to be performed at the NASA Space Radiation Laboratory (NSRL). The experimental approach will provide definitive data on the timing and mechanisms involved in the oxidative stress response, immune and brain changes, and ensuing functional (behavioral/cognitive) impairments expected during human transit to Mars. This project will identify potential biomarkers for, and mechanisms underlying, structural and functional changes in the immune and nervous systems leading to behavioral/cognitive performance deficits, and its potential application to develop effective countermeasures to mitigate negative health effects of long duration space habitation. The project will address NASA’s efforts to rapidly advance the characterization of risks and identify appropriate countermeasures in anticipation of future deep space missions. Ensuring crew health and performance during extended transits necessitates that sensorimotor and cognitive abilities remain strong to avoid potentially catastrophic health and safety outcomes. Further, despite historically low numbers of female astronauts, the two most recent NASA Astronaut Corps class selections, comprised of ~50% women as compared to men, signal the need to understand how sex differences affect physiological adaptation and health in the space environment. Here, we will determine how key features of the deep space environment may interact to increase risk to crewmembers by negatively impacting health and performance, and identify and develop strategies to characterize and mitigate the potential risks via countermeasures. Supported by the NASA Human Research Program (HRP) Human Factors Behavioral Performance Element Grant 18-18FLAG_2-0028.

radiation↗

Substructure analysis using NICE/SPAR and applications of force to linear and nonlinear structures

Parallel computing studies are presented for a variety of structural analysis problems. Included are the substructure planar analysis of rectangular panels with and without a hole, the static analysis of space mast, using NICE/SPAR and FORCE, and substructure analysis of plane rigid-jointed frames using FORCE. The computations are carried out on the Flex/32 MultiComputer using one to eighteen processors. The NICE/SPAR runstream samples are documented for the panel problem. For the substructure analysis of plane frames, a computer program is developed to demonstrate the effectiveness of a substructuring technique when FORCE is enforced. Ongoing research activities for an elasto-plastic stability analysis problem using FORCE, and stability analysis of the focus problem using NICE/SPAR are briefly summarized. Speedup curves for the panel, the mast, and the frame problems provide a basic understanding of the effectiveness of parallel computing procedures utilized or developed, within the domain of the parameters considered. Although the speedup curves obtained exhibit various levels of computational efficiency, they clearly demonstrate the excellent promise which parallel computing holds for the structural analysis problem. Source code is given for the elasto-plastic stability problem and the FORCE program.

Razzaq, Zia↗

Predicting vapor liquid equilibria using density functional theory: A case study of argon

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functional theory (DFT) is preferred for systems with a large number of molecules. However, traditional DFT cannot adequately account for medium to long range correlations which are necessary for modeling vdW interactions. Recent developments in DFT such as dispersion corrected models and nonlocal van der Waals functionals have attempted to address this weakness with a varying degree of success. In this work, we predict the VLE of argon and assess the performance of several density functionals and the second order Møller-Plesset perturbation theory (MP2) by determining critical and structural properties via first principles Monte Carlo simulations. PBE-D3, BLYP-D3, and rVV10 functionals were used to compute vapor liquid coexistence curves, while PBE0-D3, M06-2X-D3, and MP2 were used for computing liquid density at a single state point. Here, the performance of the PBE-D3 functional for VLE is superior to other functionals (BLYP-D3 and rVV10). At T = 85 K and P = 1 bar, MP2 performs well for the density and structural features of the first solvation shell in the liquid phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deriving Stable Peak Models to Fit Complex XPS Data From Cu Contaminated Pt Electrocatalysts

X-ray Photoelectron Spectroscopy spectra peak models, designed to partition photoemission signals emanating from different elements or chemical states within an atom, are fitted to data limited to an energy interval over which inelastically scattered photoemission signal can be estimated. While the choice of background approximation and line shapes of components to the peak model requires careful consideration, the energy interval used to define the data to which the peak model is optimized has a significant impact on the final peak model. The relationship between the background intensity and data intensity at the start and end of the energy interval dictates the line shapes used in the peak model. In this work, we devise a method to peak fit a complex overlapping Cu 3p and Pt 4f XPS peak structure to perform the elemental quantification. We first use an Al 2s peak to illustrate how background curves approach data at the limits of the energy interval over which the background is defined, influencing the analysis of XPS spectra. Next, we demonstrate the nature of interactions between specific line shapes (Voigt and pseudo-Voigt profiles) suitable for photoemission peaks and a specific background curve (Shirley) and a peak model is presented that includes components to the peak model that accommodates background intensity during fitting of the peak model to data. The peak model allowed for quantification of the contributions of Pt 4f peaks emanating from the substrate that exhibits strong asymmetry in the presence of the inhomogeneously distributed Cu species, mostly of Lorentzian character.

XPS↗

Exploring the Rich Potential Energy Surface of (H 2 O) 11 and Its Physical Implications

The rich potential energy surface of the water undecamer (H 2 O) 11 was explored with a basin hopping algorithm using a TIP 4 P potential and other methods followed by extensive ab initio MP2 minimizations and CCSD(T) corrections. This protocol yielded 17, 66, and 125 distinct isomers within 0.5, 1.0, and 2.0 kcal mol –1 of the complete basis set CCSD(T) global minimum, respectively. These isomers were categorized into 15 different families based on their oxygen framework and hydrogen bonding topology. Determination of the global minimum proved challenging because of the presence of many nearly isoenergetic isomers. The predicted global minimum varied among ab initio methods, density functionals, and model potentials, and it was sensitive to the choice of energy extrapolation schemes, higher-order CCSD(T) corrections, and inclusion of zero-point vibrational energy. In conclusion, the presence of a large number of nearly degenerate structures and the isomerization between them has manifested itself in the anomalous broadening of the heat capacity curve of the undecamer in simulations around the melting region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Energetic and Electronic Properties of AcX and LaX (X = O and F)

The bonding and spectroscopic properties of LaX and AcX (X = O and F) diatomic molecules were studied by highlevel ab initio CCSD(T) and SO-CASPT2 electronic structure calculations. Bond dissociation energies (BDEs) were calculated at the Feller−Peterson−Dixon (FPD) level. Potential energy curves and spectroscopic constants for the lowest-lying spin−orbit Ω states were obtained at the SO-CASPT2/aQ-DK level. A dense manifold of excited states was described for the monofluorides with the ground states well separated from the excited states. The spectroscopic parameters were in good agreement with those reported experimentally for LaO and LaF. For the diatomic molecules containing actinides, no experimental data of these parameters was found, but the results were consistent with other high-level calculations. The BDEs calculated at the FPD level were 791.3 (LaO), 705.2 (AcO), 650.0 (LaF), and 678.6 (AcF) kJ/ mol. The NBO analysis showed that the monofluorides are essentially ionic, which explains why the BDE(AcF) is higher than BDE(LaF); for the monoxides, covalent contributions involving the d orbitals of the metal and the p orbitals of the oxygen are stronger for LaO than AcO, which explains the higher BDE for LaO. Finally, the bond orders are predicted to be 2 for LaF and AcF, 3 for AcO, and higher than 3 for LaO.

Basis sets↗

The oxygen reduction reaction catalyzed by Synechocystis sp. PCC 6803 flavodiiron proteins

Photosynthetic flavodiiron (Flv) proteins bind flavin and non-heme Fe cofactors and catalyze the oxygen reduction reaction (ORR) coupled to oxidation of reduced pyridine nucleotides during photosynthetic growth. The activity of Flvs have also been observed to form an important catalytic redox loop with water oxidation necessary for preserving photosynthetic electron transport function in cyanobacteria. To determine how these functions may be related, we investigated the kinetic properties of Flv1 and Flv3 from Synechocystis sp. PCC 6803. Under an oxygen atmosphere, Flv1 and Flv3 were found to catalyze ORR with either NADH or NADPH as the electron donor. Reaction velocity curves were sigmoidal and Flv binding of NAD(P)H was cooperative. Based on mass spectrometry generated structural models, each Flv assembles as a homodimer with two oxidoreductase domains capable of binding two molecules of NAD(P)H per subunit, and the flavins are arranged to support electron transfer to the diiron sites for oxygen reduction. Titrations with NAD(P)H resulted in reduction of the diiron site without the accumulation of stable, reduced flavin intermediates. Altogether, the results provide new insights on the properties of Flv1 and Flv3 that enable tight control of reactivity for the complete reduction of oxygen to water, and in this capacity help preserve photosynthetic electron transport function.

09 BIOMASS FUELS↗