Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as oxide-like structures at the Ag(111) surface have been studied for a wide range of coverages and adsorption sites using density-functional theory. Adsorption on the surface in fcc sites is energetically favorable for low coverages, while for higher coverage a thin surface-oxide structure is energetically favorable. This structure has been proposed to correspond to the experimentally observed (4x4) phase. With increasing O concentrations, thicker oxide-like structures resembling compressed Ag2O(111) surfaces are energetically favored. Due to the relatively low thermal stability of these structures, and the very low sticking probability of O2 at Ag(111), their formation and observation may require the use of atomic oxygen (or ozone, O3) and low temperatures. We also investigate diffusion of O into the sub-surface region at low coverage (0.11 ML), and the effect of surface Ag vacancies in the adsorption of atomic oxygen and ozone-like species. The present studies, together with our earlier investigations of on-surface and surface-substitutional adsorption, provide a comprehensive picture of the behavior and chemical nature of the interaction of oxygen and Ag(111), as well as of the initial stages of oxide formation.Comment: 17 pages including 14 figures, Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Genome sequencing and transcriptome analyses of the Siberian hamster hypothalamus identify mechanisms for seasonal energy balance

Synthesis of triiodothyronine (T3) in the hypothalamus induces marked seasonal neuromorphology changes across taxa. How species-specific responses to T3 signaling in the CNS drive annual changes in body weight and energy balance remains uncharacterized. These experiments sequenced and annotated the Siberian hamster (Phodopus sungorus) genome, a model organism for seasonal physiology research, to facilitate the dissection of T3-dependent molecular mechanisms that govern predictable, robust, and long-term changes in body weight. Examination of the Phodopus genome, in combination with transcriptome sequencing of the hamster diencephalon under winter and summer conditions, and in vivo-targeted expression analyses confirmed that proopiomelanocortin (pomc) is a primary genomic target for the long-term T3-dependent regulation of body weight. Further in silico analyses of pomc promoter sequences revealed that thyroid hormone receptor 1β-binding motif insertions have evolved in several genera of the Cricetidae family of rodents. Finally, experimental manipulation of food availability confirmed that hypothalamic pomc mRNA expression is dependent on longer-term photoperiod cues and is unresponsive to acute, short-term food availability. These observations suggest that species-specific responses to hypothalamic T3, driven in part by the receptor-binding motif insertions in some cricetid genomes, contribute critically to the long-term regulation of energy balance and the underlying physiological and behavioral adaptations associated with the seasonal organization of behavior. © 2019 National Academy of Sciences. All rights reserved

A Statistical Study on Photospheric Magnetic Nonpotentiality of Active Regions and Its Relationship with Flares during Solar Cycles 22-23

A statistical study is carried out on the photospheric magnetic nonpotentiality in solar active regions and its relationship with associated flares. We select 2173 photospheric vector magnetograms from 1106 active regions observed by the Solar Magnetic Field Telescope at Huairou Solar Observing Station, National Astronomical Observatories of China, in the period of 1988-2008, which covers most of the 22nd and 23rd solar cycles. We have computed the mean planar magnetic shear angle (\bar{\Delta\phi}), mean shear angle of the vector magnetic field (\bar{\Delta\psi}), mean absolute vertical current density (\bar{|J_{z}|}), mean absolute current helicity density (\bar{|h_{c}|}), absolute twist parameter (|\alpha_{av}|), mean free magnetic energy density (\bar{\rho_{free}}), effective distance of the longitudinal magnetic field (d_{E}), and modified effective distance (d_{Em}) of each photospheric vector magnetogram. Parameters \bar{|h_{c}|}, \bar{\rho_{free}}, and d_{Em} show higher correlation with the evolution of the solar cycle. The Pearson linear correlation coefficients between these three parameters and the yearly mean sunspot number are all larger than 0.59. Parameters \bar{\Delta\phi}, \bar{\Delta\psi}, \bar{|J_{z}|}, |\alpha_{av}|, and d_{E} show only weak correlations with the solar cycle, though the nonpotentiality and the complexity of active regions are greater in the activity maximum periods than in the minimum periods. All of the eight parameters show positive correlations with the flare productivity of active regions, and the combination of different nonpotentiality parameters may be effective in predicting the flaring probability of active regions.Comment: 20 pages, 5 figures, 4 tables, accepted for publication in Solar Physic

Gravitational Lensing by Black Holes

We review the theoretical aspects of gravitational lensing by black holes, and discuss the perspectives for realistic observations. We will first treat lensing by spherically symmetric black holes, in which the formation of infinite sequences of higher order images emerges in the clearest way. We will then consider the effects of the spin of the black hole, with the formation of giant higher order caustics and multiple images. Finally, we will consider the perspectives for observations of black hole lensing, from the detection of secondary images of stellar sources and spots on the accretion disk to the interpretation of iron K-lines and direct imaging of the shadow of the black hole.Comment: Invited article for the GRG special issue on lensing (P. Jetzer, Y. Mellier and V. Perlick Eds.). 31 pages, 12 figure

A system of ODEs for a Perturbation of a Minimal Mass Soliton

We study soliton solutions to a nonlinear Schrodinger equation with a saturated nonlinearity. Such nonlinearities are known to possess minimal mass soliton solutions. We consider a small perturbation of a minimal mass soliton, and identify a system of ODEs similar to those from Comech and Pelinovsky (2003), which model the behavior of the perturbation for short times. We then provide numerical evidence that under this system of ODEs there are two possible dynamical outcomes, which is in accord with the conclusions of Pelinovsky, Afanasjev, and Kivshar (1996). For initial data which supports a soliton structure, a generic initial perturbation oscillates around the stable family of solitons. For initial data which is expected to disperse, the finite dimensional dynamics follow the unstable portion of the soliton curve.Comment: Minor edit

Single step process for the synthesis of carbon nanotubes and metal/alloy-filled multiwalled carbon nanotubes

A single-step approach for the synthesis of multi-walled nanotubes (MWNT) filled with nanowires of Ni/ternary Zr based hydrogen storage alloy has been illustrated. We also demonstrate the generation of CO-free hydrogen by methane decomposition over alloy hydride catalyst. The present work also highlights the formation of single-walled nanotubes (SWNT) and MWNTs at varying process conditions. These carbon nanostructures have been characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), high resolution TEM (HRTEM), Energy dispersive X-ray analysis (EDX) and Raman spectroscopy. This new approach overcomes the existing multi-step process limitation, with possible impact on the development of future fuel cell, nano-battery and hydrogen sensor technologies

Formation of superdense hadronic matter in high energy heavy-ion collisions

We present the detail of a newly developed relativistic transport model (ART 1.0) for high energy heavy-ion collisions. Using this model, we first study the general collision dynamics between heavy ions at the AGS energies. We then show that in central collisions there exists a large volume of sufficiently long-lived superdense hadronic matter whose local baryon and energy densities exceed the critical densities for the hadronic matter to quark-gluon plasma transition. The size and lifetime of this matter are found to depend strongly on the equation of state. We also investigate the degree and time scale of thermalization as well as the radial flow during the expansion of the superdense hadronic matter. The flow velocity profile and the temperature of the hadronic matter at freeze-out are extracted. The transverse momentum and rapidity distributions of protons, pions and kaons calculated with and without the mean field are compared with each other and also with the preliminary data from the E866/E802 collaboration to search for experimental observables that are sensitive to the equation of state. It is found that these inclusive, single particle observables depend weakly on the equation of state. The difference between results obtained with and without the nuclear mean field is only about 20\%. The baryon transverse collective flow in the reaction plane is also analyzed. It is shown that both the flow parameter and the strength of the ``bounce-off'' effect are very sensitive to the equation of state. In particular, a soft equation of state with a compressibility of 200 MeV results in an increase of the flow parameter by a factor of 2.5 compared to the cascade case without the mean field. This large effect makes it possible to distinguish the predictions from different theoretical models and to detect the signaturesComment: 55 pages, latex, + 39 figures available upon reques

Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics

To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the interaction and stability of oxygen species at the Ag(111) surface has been studied for a wide range of coverages. Through calculation of the free energy, as obtained from density-functional theory and taking into account the temperature and pressure via the oxygen chemical potential, we obtain the phase diagram of O/Ag(111). Our results reveal that a thin surface-oxide structure is most stable for the temperature and pressure range of ethylene epoxidation and we propose it (and possibly other similar structures) contains the species actuating the catalysis. For higher temperatures, low coverages of chemisorbed oxygen are most stable, which could also play a role in oxidation reactions. For temperatures greater than about 775 K there are no stable oxygen species, except for the possibility of O atoms adsorbed at under-coordinated surface sites Our calculations rule out thicker oxide-like structures, as well as bulk dissolved oxygen and molecular ozone-like species, as playing a role in the oxidation reactions.Comment: 15 pages including 9 figures, Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Characterization of Loading Responses and Failure Loci of a Boron Steel Spot Weld

Boron steel, classed as an ultra high-strength steel (UHSS), has been utilized in anti-intrusion systems in automobiles, providing high strength and weight-saving potential through gage reduction. UHSS spot welds exhibit unique hardness distributions, with a hard nugget and outlying base material, but with a soft heat-affected zone in-between these regions. This soft zone reduces the strength of the weld and makes it susceptible to failure. Due to the interaction of various weld zones that occurs during loading, there is a need to characterize the loading response of the weld for accurate failure predictions. The loading response of certain weld zones, as well as failure loci, was obtained through physical simulation of the welding process. The results showed a significant difference in mechanical behavior through the weld length. An important result is that instrumented indentation was shown to be a valid, quantitative method for verifying the accuracy with which weld microstructure has been recreated with regard to the target weld microstructure