Detached eddy simulation of cyclic large scale fluctuations in a simplified engine setup

Computational Fluid Dynamics using RANS-based modelling approaches have become an important tool in the internal combustion engine development and optimization process. However, these models cannot resolve cycle to cycle variations, which are an important aspect in the design of new combustion systems. In this study the feasibility of using a Detached Eddy Simulation (DES) SST model, which is a hybrid RANS/LES model, to predict cycle to cycle variations is investigated. In the near wall region or in regions where the grid resolution is not sufficiently fine to resolve smaller structures, the two-equation RANS SST model is used. In the other regions with higher grid resolution an LES model is applied. The case considered is a geometrically simplified engine, for which detailed experimental data for the ensemble averaged and single cycle velocity field are available from Boreé et al. [Boreé, J., Maurel, S., Bazile, R., 2002. Disruption of a compressed vortex, Physics of Fluids 14 (7), 2543–2556]. The fluid flow shows a strong tumbling motion, which is a major characteristic for modern turbo-charged, direct-injection gasoline engines. The general flow structure is analyzed first and the extent of the LES region and the amount of resolved fluctuations are discussed. Multiple consecutive cycles are computed and turbulent statistics of DES SST, URANS and the measured velocity field are compared for different piston positions. Cycle to cycle variations of the velocity field are analyzed for both computation and experiment with a special emphasis on the useability of the DES SST model to predict cyclic variations.     

1H‐Pyrrolo[2,3‐b]pyridine‐3‐acetic acid as a molecular probe for use in auxin physiology

The structural characterization of 1H‐pyrrolo­[2,3‐b]­pyridine‐3‐acetic acid (alternative name: 7‐aza­indole‐3‐acetic acid), C₉H₈N₂O₂, reveals similar molecular geometry, i.e. with the side chain perpendicular to the 7‐aza­indole ring, to that of the natural plant growth hormone indole‐3‐acetic acid (auxin) and its alkyl­ated and halogenated derivatives.     

Efficient Simulation of Markov Chains Using Segmentation

A methodology is proposed that is suitable for efficient simulation of continuous-time Markov chains that are nearly-completely decomposable. For such Markov chains the effort to adequately explore the state space via Crude Monte Carlo (CMC) simulation can be extremely large. The purpose of this paper is to provide a fast alternative to the standard CMC algorithm, which we call Aggregate Monte Carlo (AMC). The idea of the AMC algorithm is to reduce the jumping back and forth of the Markov chain in small subregions of the state space. We accomplish this by aggregating such problem regions into single states. We discuss two methods to identify collections of states where the Markov chain may become ‘trapped’: the stochastic watershed segmentation from image analysis, and a graph-theoretic decomposition method. As a motivating application, we consider the problem of estimating the charge carrier mobility of disordered organic semiconductors, which contain low-energy regions in which the charge carrier can quickly become stuck. It is shown that the AMC estimator for the charge carrier mobility reduces computational costs by several orders of magnitude compared to the CMC estimator.     

On the uniform distribution modulo 1 of multidimensional LS-sequences

Ingrid Carbone introduced the notion of so-called LS-sequences of points, which are obtained by a generalization of Kakutani’s interval splitting procedure. Under an appropriate choice of the parameters \(L\) and \(S\) , such sequences have low discrepancy, which means that they are natural candidates for Quasi-Monte Carlo integration. It is tempting to assume that LS-sequences can be combined coordinatewise to obtain a multidimensional low-discrepancy sequence. However, in the present paper, we prove that this is not always the case: if the parameters \(L_1,S_1\) and \(L_2,S_2\) of two one-dimensional low-discrepancy LS-sequences satisfy certain number-theoretic conditions, then their two-dimensional combination is not even dense in \([0,1]^2\) .     

Improvements to the compressed-sample (CS) technique for MALDI-TOF mass spectrometry

A recently developed solvent-free compressed-sample technique for matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) analysis allows the reproducible analysis of synthetic polymers and peptides up to 3,500 Da. In this work, we present an improvement in resolution, an increase in intensity and a decrease of the variation coefficient, as illustrated by the analysis of PEG 2000 and MALDI imaging experiments. These advantages were achieved by homogenization of the electrical field, which was disturbed by the drills in the original MALDI target. In order to homogenize the electrical field, a new target with smaller drills was developed, metal powder was added to the matrix/analyte mixture and a round laser raster was used. Furthermore, a ball mill was implemented for the sample preparation to replace the extremely user-dependent grinding in a mortar. The new conditions were successfully applied to the quantification of several peptides of higher molecular weight and gave higher precision than had previously been achieved with the compressed-sample technique.     

LC/ESI-MS/MS method for quantification of 28 synthetic cannabinoids in neat oral fluid and its application to preliminary studies on their detection windows

Serum and urine samples are commonly used for the analysis of synthetic cannabinoids in biofluids; however, their utilization as analytical matrices for drug abstinence control features some substantial drawbacks. While for blood collection invasive sampling is inevitable, the urinary analysis of synthetic cannabinoids is limited by the lack of available reference standards of the respective major metabolites. Moreover, the long detectability of synthetic cannabinoids in both matrices hampers the identification of a recent synthetic cannabinoid use. This article describes the development, validation and application of an LC/ESI-MS/MS method for the quantification of 28 synthetic cannabinoids in neat oral fluid (OF) samples. OF samples were prepared by protein precipitation using ice-cold acetonitrile. Chromatographic separation was achieved by gradient elution on a Luna Phenyl Hexyl column (50?×?2 mm, 5 μm), while detection was carried out on a QTrap 4000 instrument in positive ionization mode. The limits of detection ranged from 0.02 to 0.40 ng/mL, whereas the lower limits of quantification ranged from 0.2 to 4.0 ng/mL. The method was applied to authentic samples collected during two preliminary studies in order to obtain insights into the general detectability and detection windows of synthetic cannabinoids in this matrix. The results indicate that synthetic cannabinoids are transferred from the blood stream into OF and vice versa only at a very low rate. Therefore, positive OF samples are due to contamination of the oral cavity during smoking. As these drug-contaminations could be detected up to approximately 2 days, neat oral fluid appears to be well suited for detection of a recent synthetic cannabinoid use.

The use of matrix-specific calibrations for oxygen in analytical glow discharge spectrometry

The performance of glow discharge optical emission spectroscopy and mass spectrometry for oxygen determination is investigated using a set of new conductive samples containing oxygen in the percent range in three different matrices (Al, Mg, and Cu) prepared by a sintering process. The sputtering rate corrected calibrations obtained at standard conditions for the 4 mm anode (700 V, 20 mA) in GD-OES are matrix independent for Mg and Al but not for Cu. The importance of a “blue shifted” line of oxygen at 130.22 nm (first reported by Köster) for quantitative analyses by GD-OES is confirmed. Matrix-specific calibrations for oxygen in GD-MS are presented. Two source concepts—fast flow (ELEMENT GD) and low gas flow (VG9000)—are evaluated obtaining higher sensitivity with the static flow source. Additional experiments using Ar-He mixtures or μs pulsed GD are carried out in ELEMENT GD aiming to improve the oxygen sensitivity.