Investigation of a hypersonic crossing shock wave/turbulent boundary layer interaction

A combined theoretical and experimental study is presented for the interaction between crossing shock waves generated by (10°, 10°) sharp fins and a flat plate turbulent boundary layer at Mach 8.3. The theoretical model is the full 3-D mean compressible Reynolds-averaged Navier-Stokes RANS) equations incorporating the algebraic turbulent eddy viscosity model of Baldwin and Lomax. A grid refinement study indicated that adequate resolution of the flowfield has been achieved. Computed results agree well with experiment for surface pressure and surface flow patterns and for pitot pressure and yaw angle profiles in the flowfield. The computations, however, significantly overpredict surface heat transfer. Analysis of the computed flowfield results indicates the formation of complex streamline and wave structures within the interaction region.This article was processed using Springer-Verlag T_EX Shock Waves macro package 1.0 and the AMS fonts, developed by the American Mathematical Society.     

Identification strategies for flame retardants employing time‐of‐flight mass spectrometric detectors along with spectral and spectra‐less databases

In the past, the preferred strategy for the identification of unknown compounds was to search in an appropriate mass spectral database for spectra obtained using either electron ionisation (GC‐MS analyses) or collision‐induced dissociation (LC‐MS/MS analyses). Recently, an increase has been seen in the use of accurate mass instruments and spectra‐less databases, based on monoisotopic accurate mass alone. In this article, we describe a systematic workflow for the screening and identification of new flame retardants. This approach utilises LC‐quadrupole‐time‐of‐flight MS and spectra‐less databases based only on monoisotopic accurate mass for the identification of ‘unknowns’. An in‐house database was built, and the input parameters used in the data analysis process were optimised for flame retardant chemicals, so that it can be easily transferred to other laboratories. The procedure was successfully applied to dust, foam and textiles from car interiors and indoor consumer products. The developed method was demonstrated for the main new flame retardant present in Antiblaze V6 and for the three unreported reaction by‐products/impurities present in the same technical mixture. Copyright © 2015 John Wiley & Sons, Ltd.     

Effect of a plant fortifier (Boundary) on pests and predators of greenhouse vegetable crops

Boundary, a plant fortifier composed of extracts of Sophora flavescens Aiton and brown algae, was tested for control of the leaf miner Tuta absoluta (Meyrick) on tomato (three trials) and of the red spider mite Tetranychus urticae Koch on eggplant (one trial) and for side effects on the whitefly predator Macrolophus pygmaeus (Kambur) (two trials) on tomato and on the thrips predators Orius laevigatus (Fieber) and Amblyseius swirskii Athias-Henriot (two trials) on pepper, all in cold greenhouses in South Italy. Control rates for T. absoluta were moderate (40–70%) in the autumn crop but very high and comparable to those for emamectin benzoate in the spring crops (96–100%). Boundary compared well with abamectin against T. urticae, with near complete control. M. pygmaeus was moderately injured in late autumn, but not in early autumn. At the tested application rate and predator population density Boundary was safe for O. laevigatus and A. swirskii.     

Diversity‐Oriented Approach for Chemical Biology

Synthetic molecules that modulate and probe biological events are critical tools in chemical biology. Utilizing combinatorial and diversity‐oriented synthetic strategies, access to large numbers of small molecules is becoming more and more feasible, and research groups in this field can take advantage of the power of chemical diversity. Since the majority of early studies were focused on the discovery of compounds that perturb protein functions, diversity‐based approaches are often considered as therapeutic lead discovery tactics. However, the diversity‐oriented approach can also be applied to advance distinct aims, such as target protein identification, or the development of imaging probes and sensors. This review provides a personal perspective of the chemical‐diversity‐based approach and how this principle can be adapted to various chemical biology studies.     

The tribological performance of fullerene‐like hydrogenated carbon films under ionic liquid lubrication

Fullerene‐like hydrogenated carbon films were deposited on Si substrate by plasma‐enhanced chemical vapor deposition. The microstructures of films were characterized by high‐resolution transmission electron microscopy and Raman spectrum. The tribological performance of films was tested by reciprocating ball‐on‐disc tester under 1‐ethyl‐3‐methylimidazolium tetrafluoroborate ionic liquid. The surface morphology and chemical composition of wear tracks and wear rates were investigated by optical microscope, X‐ray photoelectron spectroscopy, and 3D surface profiler. The results indicated that the film with a typical fullerene‐like structure embedded into the amorphous sp² and sp³ carbon networks could be prepared successfully, and the film shows a higher hardness (26.7 GPa) and elastic recovery (89.9%) compared with the amorphous carbon film. Furthermore, the film shows a lower friction coefficient at low contact load and friction frequency, and excellent wear‐resistance performance at high load and frequency under ionic liquid lubrication. Meanwhile, the wear life of fullerene‐like hydrogenated carbon films could be improved significantly using ionic liquid as a lubrication material. Copyright © 2015 John Wiley & Sons, Ltd.     

MOLSIM: A modular molecular simulation software

The modular software MOLSIM for all‐atom molecular and coarse‐grained simulations is presented with focus on the underlying concepts used. The software possesses four unique features: (1) it is an integrated software for molecular dynamic, Monte Carlo, and Brownian dynamics simulations; (2) simulated objects are constructed in a hierarchical fashion representing atoms, rigid molecules and colloids, flexible chains, hierarchical polymers, and cross‐linked networks; (3) long‐range interactions involving charges, dipoles and/or anisotropic dipole polarizabilities are handled either with the standard Ewald sum, the smooth particle mesh Ewald sum, or the reaction‐field technique; (4) statistical uncertainties are provided for all calculated observables. In addition, MOLSIM supports various statistical ensembles, and several types of simulation cells and boundary conditions are available. Intermolecular interactions comprise tabulated pairwise potentials for speed and uniformity and many‐body interactions involve anisotropic polarizabilities. Intramolecular interactions include bond, angle, and crosslink potentials. A very large set of analyses of static and dynamic properties is provided. The capability of MOLSIM can be extended by user‐providing routines controlling, for example, start conditions, intermolecular potentials, and analyses. An extensive set of case studies in the field of soft matter is presented covering colloids, polymers, and crosslinked networks. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

The application of high-resolution mass spectrometry-based data-mining tools in tandem to metabolite profiling of a triple drug combination in humans

Patients are usually exposed to multiple drugs, and metabolite profiling of each drug in complex biological matrices is a big challenge. This study presented a new application of an improved high resolution mass spectrometry (HRMS)-based data-mining tools in tandem to fast and comprehensive metabolite identification of combination drugs in human. The model drug combination was metronidazole-pantoprazole-clarithromycin (MET-PAN-CLAR), which is widely used in clinic to treat ulcers caused by Helicobacter pylori. First, mass defect filter (MDF), as a targeted data processing tool, was able to recover all relevant metabolites of MET-PAN-CLAR in human plasma and urine from the full-scan MS dataset when appropriate MDF templates for each drug were defined. Second, the accurate mass-based background subtraction (BS), as an untargeted data-mining tool, worked effectively except for several trace metabolites, which were buried in the remaining background signals. Third, an integrated strategy, i.e., untargeted BS followed by improved MDF, was effective for metabolite identification of MET-PAN-CLAR. Most metabolites except for trace ones were found in the first step of BS-processed datasets, and the results led to the setup of appropriate metabolite MDF template for the subsequent MDF data processing. Trace metabolites were further recovered by MDF, which used both common MDF templates and the novel metabolite-based MDF templates. As a result, a total of 44 metabolites or related components were found for MET-PAN-CLAR in human plasma and urine using the integrated strategy. New metabolic pathways such as N-glucuronidation of PAN and dehydrogenation of CLAR were found. This study demonstrated that the combination of accurate mass-based multiple data-mining techniques in tandem, i.e., untargeted background subtraction followed by targeted mass defect filtering, can be a valuable tool for rapid metabolite profiling of combination drugs in vivo.     

Circular dichroism sensor based on cadmium sulfide quantum dots for chiral identification and detection of penicillamine

A new chemical sensor based on the measuring of circular dichroism signal (CD) was fabricated from cysteamine capped cadmium sulfide quantum dots (Cys-CdS QDs). The chiral-thiol molecules, d-penicillamine (DPA) and l-penicillamine (LPA), were used to evaluate potentials of this sensor. Basically, DPA and LPA provide very low CD signals. However, the CD signals of DPA and LPA can be enhanced in the presence of Cys-CdS QDs. The CD spectra of DPA and LPA exhibited a mirror image profile. Parameters affecting the determination of DPA and LPA were thoroughly investigated in details. Under the optimized condition, the CD signals of DPA and LPA displayed a linear relationship with the concentrations of both enantiomers, ranging from 1 to 35 μM. Detection limits of this sensor were 0.49 and 0.74 μM for DPA and LPA, respectively. To demonstrate a potential application of this sensor, the proposed sensor was used to determine DPA and LPA in real urine samples. It was confirmed that the proposed detection technique was reliable and could be utilized in a broad range of applications.