Species and temperature predictions in a semi-industrial MILD furnace using a non-adiabatic conditional source-term estimation formulation

A Reynolds-Averaged Navier–Stokes (RANS) simulation of the semi-industrial International Flame Research Foundation (IFRF) furnace is performed using a non-adiabatic Conditional Source-term Estimation (CSE) formulation. This represents the first time that a CSE formulation, which accounts for the effect of radiation on the conditional reaction rates, has been applied to a large scale semi-industrial furnace. The objective of the current study is to assess the capabilities of CSE to accurately reproduce the velocity field, temperature, species concentration and nitrogen oxides (NO_x) emission for the IFRF furnace. The flow field is solved using the standard k–ε turbulence model and detailed chemistry is included. NO_x emissions are calculated using two different methods. Predicted velocity profiles are in good agreement with the experimental data. The predicted peak temperature occurs closer to the centreline, as compared to the experimental observations, suggesting that the mixing between the fuel jet and vitiated air jet may be overestimated. Good agreement between the species concentrations, including NO_x, and the experimental data is observed near the burner exit. Farther downstream, the centreline oxygen concentration is found to be underpredicted. Predicted NO_x concentrations are in good agreement with experimental data when calculated using the method of Peters and Weber. The current study indicates that RANS-CSE can accurately predict the main characteristics seen in a semi-industrial IFRF furnace.     

Photoacoustic spectroscopic studies of methylene blue and malachite green adsorbed on silica

Spectra and calibration curves of methylene blue and malachite green adsorbed on silica show that photoacoustic spectroscopy can be used for the determination of these compounds. The problem of the existence of an equilibrium between monomer and dimer for methylene blue is considered.     

Synthesis of a naturally occurring nucleopeptide fragment via a phosphotriester approach

The phosphorylating agent 2-chlorophenyl-O,O-bis[1-benzotriazolyl]phosphate has been used for the introduction of a phosphodiester bond between the hydroxyl group of the tyrosine containing dipeptide (H-Ala-Tyr-NH₂) and the 5′-OH of the RNA dimer UpU.     

Crystal structure and absolute configuration of the indole alkaloid arborescidine C

The structure and absolute configuration (3R, 17R) of the indole alkaloid arborescidine C were determined by x-ray diffraction. The six-membered ring assumes a half-chair conformation and the seven-membered ring has a twist-like conformation. The crystal packing is characterized by intermolecular hydrogen-bonding between the hydroxyl group and nitrogen atom N4 which leads to the formation of infinite chains of molecules along the a-axis of the crystal. The absolute configurations of two related indole alkaloids, arborescidine B and arborescidine D are inferred from the experimentally determined configuration of arborescidin C molecule. A comparison of the present structure with that of a related indole alkaloid akagerine showed significant conformational and configurational differences. Crystal data: C₁₆H₁₉N₂OBr, orthorhombic, P2₁2₁2, a = 10.3376(8), b = 15.461(4), c = 9.2094(9)Å, V = 1471.9(6)ų, Z = 4, D _calc = 1.510 g cm^–3, = 1.54178Å.     

Tetravinylallene

The first chemical synthesis of tetravinylallene (3,5‐divinylhepta‐1,3,4,6‐tetraene) is reported. The final, key step of the synthesis involves a palladium‐catalyzed, Negishi‐type cross‐coupling involving 1,5‐transposition of a penta‐2‐en‐4‐yn‐1‐ol methanesulfonate. The unprecedented fundamental hydrocarbon is sufficiently stable to be purified by flash chromatography. A similar synthetic pathway grants access to the first substituted tetravinylallenes, which provide insights into the influence of substitution upon stability and reactivity. Tetravinylallenes are shown to break new ground in swift structural complexity creation, with three novel sequences reported.     

Chemometric evaluation of time-of-flight secondary ion mass spectrometry data of minerals in the frame of future in situ analyses of cometary material by COSIMA onboard ROSETTA

Chemometric data evaluation methods for time-of-flight secondary ion mass spectrometry (TOF-SIMS) have been tested for the characterization and classification of minerals. Potential applications of these methods include the expected data from cometary material to be measured by the COSIMA instrument onboard the ESA mission ROSETTA in the year 2014. Samples of the minerals serpentine, enstatite, olivine, and talc have been used as proxies for minerals existing in extraterrestrial matter. High mass resolution TOF-SIMS data allow the selection of peaks from inorganic ions relevant for minerals. Multivariate cluster analysis of peak intensity data by principal components analysis and the new method CORICO showed a good separation of the mineral classes. Classification by k nearest-neighbor classification (KNN) or binary decision trees (CART method) results in more than 90% correct class assignments in a leave-one-out cross validation.     

Congruences De Sommes De Chiffres De Valeurs Polynomiales

Let m, g, q N with q 2 and (m, q – 1) = 1. For n N,denote by s_n(n) the sum of digits of n in the q-ary digitalexpansion. Given a polynomial f with integer coefficients, degreed 1, and such that f(N) N, it is shown that there exists C= C(f, m, q) > 0 such that for any g Z, and all large N, In the special case m = q = 2 and f(n)= n², the value C = 1/20 is admissible. 2000 Mathematics SubjectClassification 11B85 (primary), 11N37, 11N69 (secondary).     

Tetravinylallene

The first chemical synthesis of tetravinylallene (3,5‐divinylhepta‐1,3,4,6‐tetraene) is reported. The final, key step of the synthesis involves a palladium‐catalyzed, Negishi‐type cross‐coupling involving 1,5‐transposition of a penta‐2‐en‐4‐yn‐1‐ol methanesulfonate. The unprecedented fundamental hydrocarbon is sufficiently stable to be purified by flash chromatography. A similar synthetic pathway grants access to the first substituted tetravinylallenes, which provide insights into the influence of substitution upon stability and reactivity. Tetravinylallenes are shown to break new ground in swift structural complexity creation, with three novel sequences reported.     

Mesh adaptation for large‐eddy simulations in complex geometries

Large‐eddy simulation (LES) consists in explicitly simulating the large scales of the fluid motion and in modeling the influence of the smallest scales. Thanks to the steady growth of computational resources, LES can now be used to simulate realistic systems with complex geometries. However, when LES is used in such complex geometries, an adequate mesh has to be determined to perform valid LES. In this work, a strategy is proposed to assess the quality of a given mesh and to adapt it locally. Two different criteria are used as mesh adaptation criteria. The first criterion is defined to ensure a correct discretization of the mean field, whereas the second criterion is defined to ensure enough explicit resolution of turbulent scales motions. The use of both criteria is shown in canonical flow cases. As a second part of this work, a numerical strategy for mesh adaptation in high‐performance computing context is proposed by coupling the flow solver, YALES2, and the remeshing library, MMG3D, for massively parallel computations. This coupling enables an efficient and parallel remeshing of grids alleviating any memory or performance issues encountered in sequential tools. This strategy is finally applied to the simulation of the isothermal flow in a complex meso‐combustor to demonstrate the applicability of the adaptation methodology to complex turbulent flows. Copyright © 2015 John Wiley & Sons, Ltd.     

Determination of long range dipolar couplings in ferroelectric liquid crystals

Long range dipolar coupling constants have been determined in three ferroelectric liquid crystals in their racemic forms using ¹³C NMR. Two of these liquid crystals are esters of α-chloroacids and 4-octyloxy-4'-hydroxybiphenyl, and have a very large spontaneous polarization in the smectic C* phase. The strategy used in the present study is the observation and measurement of ²H-¹³C splittings in the ¹³C spectra of monodeuterated compounds. The order parameters were calculated from the 1D spectra, and some of the coupling constants are compared with the ¹H-¹³C coupling constants previously obtained from 2D experiments. In addition, the deuterium quadrupole splitting of these compounds was determined from their ²H NMR spectra. The experiments were carried out over the whole mesomorphic ranges of the liquid crystals, covering the smectic A and smectic C phases.