Iron-Catalyzed Halogen Exchange of Trifluoromethyl Arenes**

The facile production of ArCF₂X and ArCX₃ from ArCF₃ using catalytic iron(III)halides is reported, which constitutes the first iron-catalyzed halogen exchange for non-aromatic C−F bonds. Theoretical calculations suggest direct activation of C−F bonds by iron coordination. ArCX₃ and ArCF₂X products of the reaction are synthetically valuable due to their diversification potential. In particular, chloro- and bromodifluoromethyl arenes (ArCF₂Cl, ArCF₂Br respectively) provide access to a myriad of difluoromethyl arene derivatives (ArCF₂R). To optimize for mono-halogen exchange, a statistical method called Design of Experiments was used. Optimized parameters were successfully applied to electron rich and electron deficient aromatic substrates, and to the late stage diversification of flufenoxuron, a commercial insecticide. These methods are highly practical, being run at convenient temperatures and using inexpensive common reagents.     

On the usage of NURBS as interface representation in free‐surface flows

When simulating free‐surface flows using the finite element method, there are many cases where the governing equations require information which must be derived from the available discretized geometry. Examples are curvature or normal vectors. The accurate computation of this information directly from the finite element mesh often requires a high degree of refinement—which is not necessarily required to obtain an accurate flow solution. As a remedy and an option to be able to use coarser meshes, the representation of the free surface using non‐uniform rational B‐splines (NURBS) curves or surfaces is investigated in this work. The advantages of a NURBS parameterization in comparison with the standard approach are discussed. In addition, it is explored how the pressure jump resulting from surface tension effects can be handled using doubled interface nodes. Numerical examples include the computation of surface tension in a two‐phase flow as well as the computation of normal vectors as a basis for mesh deformation methods. For these examples, the improvement of the numerical solution compared with the standard approaches on identical meshes is shown. Copyright © 2011 John Wiley & Sons, Ltd.     

Improvement of moving particle semi‐implicit method for simulation of progressive water waves

Precise simulation of the propagation of surface water waves, especially when involving breaking wave, takes a significant place in computational fluid dynamics. Because of the strong nonlinear properties, the treatment of large surface deformation of free surface flow has always been a challenging work in the development of numerical models. In this paper, the moving particle semi‐implicit (MPS) method, an entirely Lagrangian method, is modified to simulate wave motion in a 2‐D numerical wave flume preferably. In terms of consecutive pressure distribution, a new and simple free surface detection criterion is proposed to enhance the free surface recognition in the MPS method. In addition, a revised gradient model is deduced to diminish the effect of nonuniform particle distribution and then to reduce the numerical wave attenuation occurring in the original MPS model. The applicability and stability of the improved MPS method are firstly demonstrated by the calculation of hydrostatic problem. It is revealed that these modifications are effective to suppress the pressure oscillation, weaken the local particle clustering, and boost the stability of numerical algorithm. It is then applied to investigate the propagation of progressive waves on a flat bed and the wave breaking on a mild slope. Comparisons with the analytical solutions and experimental results indicate that the improved MPS model can give better results about the profiles and heights of surface waves in contrast with the previous MPS models. Copyright © 2017 John Wiley & Sons, Ltd.     

Focused ion beam preparation of samples for X‐ray nanotomography

The preparation of hard material samples with the necessary size and shape is critical to successful material analysis. X‐ray nanotomography requires that samples are sufficiently thin for X‐rays to pass through the sample during rotation for tomography. One method for producing samples that fit the criteria for X‐ray nanotomography is focused ion beam/scanning electron microscopy (FIB/SEM) which uses a focused beam of ions to selectively mill around a region of interest and then utilizes a micromanipulator to remove the milled‐out sample from the bulk material and mount it on a sample holder. In this article the process for preparing X‐ray nanotomography samples in multiple shapes and sizes is discussed. Additionally, solid‐oxide fuel cell anode samples prepared through the FIB/SEM technique underwent volume‐independence studies for multiple properties such as volume fraction, average particle size, tortuosity and contiguity to observe the characteristics of FIB/SEM samples in X‐ray nanotomography.     

Interaction of Quillaja bark saponins with food-relevant proteins

The surface activity and aggregation behaviour of two Quillaja bark saponins (QBS) are compared using surface tension, conductometry and light scattering. Despite formally of the same origin (bark of the Quillaja saponaria Molina tree), the two QBS show markedly different ionic characters and critical micelle concentrations (7.7 · 10^− 6 mol·dm^− 3 and 1.2 · 10^− 4 mol·dm^− 3). The new interpretation of the surface tension isotherms for both QBS allowed us to propose an explanation for the previous discrepancy concerning the orientation of the saponin molecules in the adsorbed layer.     

Multi-objective optimal design of feedback controls for dynamical systems with hybrid simple cell mapping algorithm

This paper presents a study of multi-objective optimal design of full state feedback controls. The goal of the design is to minimize several conflicting performance objective functions at the same time. The simple cell mapping method with a hybrid algorithm is used to find the multi-objective optimal design solutions. The multi-objective optimal design comes in a set of gains representing various compromises of the control system. Examples of regulation and tracking controls are presented to validate the control design.