The crossover from collective motion to periphery diffusion for two-dimensional adatom-islands on Cu(111)

The diffusion of two-dimensional adatom-islands (up to 100 atoms) on Cu(111) has been studied, using the self-learning kinetic Monte Carlo method (Trushin et?al 2005 Phys. Rev. B 72 115401). A variety of multiple-?and single-atom processes are revealed in the simulations, and the size dependences of the diffusion coefficients and effective diffusion barriers are calculated for each. From the tabulated frequencies of events found in the simulation, we show a crossover from diffusion due to the collective motion of the island to a regime in which the island diffuses through periphery-dominated mass transport. This crossover occurs for island sizes between 13 and 19 atoms. For islands containing 19-100 atoms the scaling exponent is 1.5, which is in good agreement with previous work. The diffusion of islands containing 2-13 atoms can be explained primarily on the basis of a linear increase of the barrier for the collective motion with the size of the island.     

Surface vibrational thermodynamics from ab initio calculations for fcc(1 0 0)

We present vibrational dynamics and thermodynamics for the (1 0 0) surfaces of Cu, Ag, Pd, Pt and Au using a real space approach. The force field for these systems is described by density functional theory. The changes in the vibrational dynamics and thermodynamics from those in bulk are confined mostly to the first-layer. A substantial enhancement of the low-frequency end of the acoustic branch was found and is related to a loosening of the bond at the surface. The thermodynamics of the first-layer also show significant differences (higher heat capacity, lower free energy and higher mean vibrational square amplitudes) from what obtains in bulk. Comparing these results with those calculated using embedded-atom method potentials, we discovered that for Ag(1 0 0) and Cu(1 0 0), the two methods yield very similar results while for Pd(1 0 0), Pt(1 0 0) and Au(1 0 0) there are substantial differences.     

An Efficient Algorithm for the Knapsack Sharing Problem

The Knapsack Sharing Problem (KSP) is an NP-Hard combinatorial optimization problem, admitted in numerous real world applications. In the KSP, we have a knapsack of capacity c and a set of n objects, namely N, where each object j, j = 1,...,n, is associated with a profit p _j and a weight w _j. The set of objects N is composed of m different classes of objects J _i, i = 1,...,m, and N = ^m _i=1 J _i. The aim is to determine a subset of objects to be included in the knapsack that realizes a max-min value over all classes.In this article, we solve the KSP using an approximate solution method based upon tabu search. First, we describe a simple local search in which a depthparameter and a tabu list are used. Next, we enhance the algorithm by introducing some intensifying and diversifying strategies. The two versions of the algorithm yield satisfactory results within reasonable computational time. Extensive computational testing on problem instances taken from the literature shows the effectiveness of the proposed approach.     

Key factor affecting the basicity of mesoporous silicas MCM-41: effect of surfactant extraction time and Si/Al ratio

Mesoporous silica Si-MCM-41 was prepared by hydrothermal method using TEOS and CTAB as the source of silica and structuring agent, respectively. The surface of the as-synthesized material was treated using HCl/ETOH solvent to remove the CTA surfactant instead of using the calcination. Characterization of the catalysts was performed using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), nitrogen sorption at 77 K, scanning and transmission electronic microscopy (SEM, TEM), and thermogravimetric analysis TGA. The catalytic properties of the prepared materials in the condensation of acetophenone with ethyl cyanoacetate were studied. The effects of the catalyst type, Si/Al ratio, reaction kinetics, and reaction temperature were also investigated to find an optimal parameter. The results show that an interesting yield was obtained (about 96%) in a short reaction time; it is found that the yields of products depend not only on the amount of surfactant inside the mesopores but also on the Si/Al ratio. The catalyst reuse shows that this catalyst can be used up to five cycles, and at temperatures higher than 50 °C, the yield of products decreases due to the slight destruction of the catalyst as confirmed by the XRD analysis. Based on the results obtained, a possible mechanism of the condensation reaction of acetophenone was proposed.     

The Effect of Conducting Boundaries on Weakly Nonlinear Darcy–Bénard Convection

We consider convection in a uniform fluid-saturated porous layer which is bounded by conducting plates and heated from below. The primary aim is to determine the identity of the postcritical convection planform as a function of the thicknesses and conductivities of the bounding plates relative to that of the porous layer. This work complements and extends an early paper by Riahi (J Fluid Mech 129:153–171, 1983) who considered a situation where the porous layer is bounded by infinitely thick conducting media. We present regions in parameter space wherein convection in the form of rolls is unstable and within which cells with square planform form the preferred pattern.