Magnetic nanoparticles entrapped in siliceous mesocellular foam: a new catalyst support

γ-Fe(2)O(3) nanoparticles were formed inside the cage-like pores of mesocellular foam (MCF). These magnetic nanoparticles showed a uniform size distribution that could be easily controlled by the MCF pore size, as well as by the hydrocarbon chain length used for MCF surface modification. Throughout the entrapment process, the pore structure and surface area of the MCF remained intact. The resulting magnetic MCF facilitated the immobilization of biocatalysts, homogeneous catalysts, and nanoclusters. Moreover, the MCF allowed for facile catalyst recovery by using a simple magnet. The supported catalysts exhibited excellent catalytic efficiencies that were comparable to their homogeneous counterparts.     

The effect of structure and phase transformation on the mechanical properties of Re₂N and the stability of Mn₂N

First‐principles calculations were carried out on recently synthesized Re₂ and Re₃ as well as hypothetical Tc and Mn nitrides. It is found that structure and covalent bonds play an important role in determining mechanical properties. Under a large strain along (0001)〈101 0〉direction, Re₂N undergoes a phase transformation with a slight increase in ideal shear strength. On the other hand, it is transformed into a phase with weaker mechanical properties, if the strain is along Re₂〈1 21 0〉 direction. Mn₂N can be synthesized under moderate conditions due to its more negative formation energy. Re₂N, Re₃N, and Mn₂N show structure‐related mechanical property under larger strains to ReB₂ but exhibit much lower ideal strengths, which is attributed to the larger ionicity of cation–anion bond. Three‐dimensional framework of strong covalent bonds is thus highly recommended to design superhard materials. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011     

Torsional steering controls the stereoselectivity of epoxidation in the guanacastepene a synthesis

[reaction: see text] The stereoselectivity of the key epoxidation step in the synthesis of guanacastepene A is shown to be controlled by torsional steering. In this particular epoxidation reaction, the transition structure energetic difference is enhanced by the great asynchronicity of the forming C-O bonds that intensifies the torsional interactions.     

Inscribing an axially symmetric polygon and other approximation algorithms for planar convex sets

Given a planar convex set C, we give sublinear approximation algorithms to determine approximations of the largest axially symmetric convex set S contained in C, and the smallest such set S^′ that contains C. More precisely, for any >0, we find an axially symmetric convex polygon QC with area |Q|>(1−)|S| and we find an axially symmetric convex polygon Q^′ containing C with area |Q^′|<(1+)|S^′|. We assume that C is given in a data structure that allows to answer the following two types of query in time T_C: given a direction u, find an extreme point of C in direction u, and given a line ℓ, find C∩ℓ. For instance, if C is a convex n-gon and its vertices are given in a sorted array, then T_C=O(logn). Then we can find Q and Q^′ in time O(^−1/2T_C+^−3/2). Using these techniques, we can also find approximations to the perimeter, area, diameter, width, smallest enclosing rectangle and smallest enclosing circle of C in time O(^−1/2T_C).     

Understanding agent-based models of financial markets: A bottom–up approach based on order parameters and phase diagrams

We describe a bottom–up framework, based on the identification of appropriate order parameters and determination of phase diagrams, for understanding progressively refined agent-based models and simulations of financial markets. We illustrate this framework by starting with a deterministic toy model, whereby N$N$ independent traders buy and sell M$M$ stocks through an order book that acts as a clearing house. The price of a stock increases whenever it is bought and decreases whenever it is sold. Price changes are updated by the order book before the next transaction takes place. In this deterministic model, all traders based their buy decisions on a call utility function, and all their sell decisions on a put utility function. We then make the agent-based model more realistic, by either having a fraction _fb$f_b$ of traders buy a random stock on offer, or a fraction _fs$f_s$ of traders sell a random stock in their portfolio. Based on our simulations, we find that it is possible to identify useful order parameters from the steady-state price distributions of all three models. Using these order parameters as a guide, we find three phases: (i) the dead market; (ii) the boom market; and (iii) the jammed market in the phase diagram of the deterministic model. Comparing the phase diagrams of the stochastic models against that of the deterministic model, we realize that the primary effect of stochasticity is to eliminate the dead market phase.     

Three-dimensional simulation of elastic capsules in shear flow by the penalty immersed boundary method

An improved penalty immersed boundary method (pIBM) has been proposed for simulation of flow-induced deformation of three-dimensional (3D) elastic capsules. The motion of the capsule membrane is described in the Lagrangian coordinates. The membrane deformation takes account of the bending and twisting effects as well as the stretching and shearing effects. The method of subdivision surfaces is adopted to generate the mesh of membrane and the corresponding shape functions, which are required to be C¹ continuous. The membrane motion is then solved by the subdivision-surface based finite element method on the triangular unstructured mesh. On the other hand, the fluid motion is defined on the Eulerian domain, and is advanced by the fractional step method on a staggered Cartesian grid. Coupling of the fluid motion and the membrane motion is realized in the framework of the pIBM. Using the proposed method, deformation of 3D elastic capsules in a linear shear flow is studied in detail, and validations are examined by comparing with previous studies. Both the neo-Hookean membrane and the Skalak membrane are tested. For an initially spherical capsule the tank-treading motion is formed under various dimensionless shear rates and reduced bending moduli. It is found that buckling occurs near the equator of the capsule for small shear rates but near the tips for large shear rates, which is suppressed by including the bending rigidity of the membrane. Effects of the Reynolds number and the membrane density are investigated for an initially spherical capsule. For a non-spherical capsule, with the initial shape of the oblate spheroid or the biconcave circular disk as a model of the red blood cell, the swinging motion is observed due to the shape memory effect. By decreasing the dimensionless shear rate or increasing the reduced bending modulus, the swinging motion is transited into the tumbling motion.