Single Au Atoms on the Surface of N-Free and N-Doped Carbon: Interaction with Formic Acid and Methanol Molecules

Topics in Catalysis - Formic acid and methanol are considered as liquid organic hydrogen carriers and could be produced sustainably from biomass or by CO2 hydrogenation using catalysts. The choice...     

The oxidation of Fe(II) with Cu(II) in acidic sulfate solutions with air at elevated pressures

The oxidation of ferrous ions in acidic sulfate solutions in the presence of cupric ions at elevated air pressures was investigated in a high-intensity gas–liquid contactor. The study was required for the design of the regeneration steps of the novel Vitrisol^® desulphurization process. The effects of the Fe²⁺ concentration, Cu²⁺ concentration, Fe³⁺ concentration, initial H₂SO₄ concentration, and partial oxygen pressure on the reaction rate were determined at three different temperatures, i.e., T?=?50?°C, 70?°C, and 90?°C. Most of the experiments were determined to be affected by the mass transfer of oxygen, and therefore true intrinsic kinetics could not be fully determined. An increase in Fe²⁺ and Cu²⁺ concentrations, as well as the partial pressure of oxygen and temperature, increased the Fe²⁺ oxidation rate. H₂SO₄ did not influence the Fe²⁺ oxidation rate. An increase in Fe³⁺ concentration decreased the Fe²⁺ oxidation rate. Although determined from experiments partially affected by mass transfer, a first order of reaction in Fe²⁺ was observed, fractional orders in both Cu²⁺ and O₂ were measured, a zero order in H₂SO₄ was determined, and a negative, fractional order in Fe³⁺ was obtained. The activation energy was estimated to be 31.3?kJ/mol.     

Growth and characterization of non-c-axis-oriented SrBi2Ta2O9 epitaxial thin films on Si(100) substrates with SrRuO3 bottom electrodes

Abstract

We have successfully grown non-c-axis-oriented epitaxial ferroelectric SrBi₂Ta₂O₉ (SBT) films with (116) and (103) orientations on Si(100) substrates using epitaxial (110)- and (111)-oriented SrRuO₃ (SRO) bottom electrodes, respectively. The SRO orientations have been induced by coating the Si(100) substrates with epitaxial YSZ(100) and MgO(111)/ YSZ(100) buffer layers, respectively. All films were sequentially grown by pulsed laser deposition. Specific in-plane orientations of the epitaxial SBT films were found, which are in turn determined by specific in-plane orientations of the epitaxial SRO bottom electrodes. These include a diagonal rectangle-on-cube epitaxy of SRO(110) on YSZ(100) and a triangle-on-triangle epitaxy of SRO(111) on MgO(111).     

A Newton-like finite element scheme for compressible gas flows

Semi-implicit and Newton-like finite element methods are developed for the stationary compressible Euler equations. The Galerkin discretization of the inviscid fluxes is potentially oscillatory and unstable. To suppress numerical oscillations, the spatial discretization is performed by a high-resolution finite element scheme based on algebraic flux correction. A multidimensional limiter of TVD type is employed. An important goal is the efficient computation of stationary solutions in a wide range of Mach numbers, which is a challenging task due to oscillatory correction factors associated with TVD-type flux limiters. A semi-implicit scheme is derived by a time-lagged linearization of the nonlinear residual, and a Newton-like method is obtained in the limit of infinite CFL numbers. Special emphasis is laid on the numerical treatment of weakly imposed characteristic boundary conditions. Numerical evidence for unconditional stability is presented. It is shown that the proposed approach offers higher accuracy and better convergence behavior than algorithms in which the boundary conditions are implemented in a strong sense.     

Problematic Internet use and psychosocial well-being among MMO players

The current study examined problematic Internet use (PIU) among people who play MMO games and sought to determine whether aspects of the MMO experience are useful predictors of PIU. The study sought to determine whether game-related variables could predict PIU scores after accounting for their relationships with psychosocial well-being. Novel methods allowed us, for the first time, to connect in-game behaviors with survey results of over 4000 MMO players. The results revealed that MMO gaming variables contributed a substantively small, but statistically significant amount of explained variance to PIU scores.     

Performance models for wireless channels

Performance modeling of wireless access technologies is useful to understand their limitations in various operational conditions and find a way to improve their performance. In the past two decades a number of models have been proposed. These models are often more complicated compared to those developed for wired networks. The reason is that in wireless networks performance degradation is caused by both incorrect reception of channel symbols at the physical layer and queuing at higher layers. Various error control mechanisms used to hide the effect of error-prone channel behavior complicate performance analysis and often require restrictive assumptions to retain analytical tractability. The aim of this paper is to review performance evaluation models proposed for wireless channels, highlighting their basic ideas, shortcomings, and advantages. We consider models developed for both centralized and distributed access technologies. Potential applications and extensions are also discussed. We believe that this study may provide a starting point for those looking for a suitable modeling framework and allow time to be saved in developing new performance models.     

Pattern storage and processing in attractor networks with short-time synaptic dynamics

Neurophysiological experiments show that the strength of synaptic connections can undergo substantial changes on a short time scale. These changes depend on the history of the presynaptic input. Using mean-field techniques, we study how short-time dynamics of synaptic connections influence the performance of attractor neural networks in terms of their memory capacity and capability to process external signals. For binary discrete-time as well as for firing rate continuous-time neural networks, the fixed points of the network dynamics are shown to be unaffected by synaptic dynamics. However, the stability of patterns changes considerably. Synaptic depression turns out to reduce the storage capacity. On the other hand, synaptic depression is shown to be advantageous for processing of pattern sequences. The analytical results on stability, size of the basins of attraction and on the switching between patterns are complemented by numerical simulations.     

An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

BoltzWann is a code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in the constant relaxation-time approximation and band energies and band derivatives are obtained via Wannier interpolations. Thanks to the exponential localization of the Wannier functions obtained, very high accuracy in the Brillouin zone integrals can be achieved with very moderate computational costs. Moreover, the analytical expression for the band derivatives in the Wannier basis resolves any issues that may occur when evaluating derivatives near band crossings. We present here an updated version of the BoltzWann code, which is now fully integrated within Wannier90 version 2.0, with minor bug fixes and the possibility to study also two-dimensional systems.     

Goal-oriented a posteriori error estimates for transport problems

Some aspects of goal-oriented a posteriori error estimation are addressed in the context of steady convection–diffusion equations. The difference between the exact and approximate values of a linear target functional is expressed in terms of integrals that depend on the solutions to the primal and dual problems. Gradient averaging techniques are employed to separate the element residual and diffusive flux errors without introducing jump terms. The dual solution is computed numerically and interpolated using higher-order basis functions. A node-based approach to localization of global errors in the quantities of interest is pursued. A possible violation of Galerkin orthogonality is taken into account. Numerical experiments are performed for centered and upwind-biased approximations of a 1D boundary value problem.     

Fast similarity join for multi-dimensional data

The efficient processing of multidimensional similarity joins is important for a large class of applications. The dimensionality of the data for these applications ranges from low to high. Most existing methods have focused on the execution of high-dimensional joins over large amounts of disk-based data. The increasing sizes of main memory available on current computers, and the need for efficient processing of spatial joins suggest that spatial joins for a large class of problems can be processed in main memory. In this paper, we develop two new in-memory spatial join algorithms, the Grid-join and EGO*-join, and study their performance. Through evaluation, we explore the domain of applicability of each approach and provide recommendations for the choice of a join algorithm depending upon the dimensionality of the data as well as the expected selectivity of the join. We show that the two new proposed join techniques substantially outperform the state-of-the-art join algorithm, the EGO-join.