Using self-similar properties of turbulent premixed flames to downsize chemical tables in high-performance numerical simulations

Detailed chemical mechanisms have to be incorporated in turbulent combustion modelling to predict flame propagation, ignition, extinction or pollutant formation. Unfortunately, hundreds of species and thousands of elementary reactions are involved in hydrocarbon chemical schemes and cannot be handled in practical simulations, because of the related computational costs and the need to model the complexity of their interaction with turbulent motions. Detailed chemistry may be handled using look-up tables, where chemical parameters such as reaction rates and/or species mass fractions are determined from a reduced set of coordinates, progress variables or mixture fractions, as proposed in ILDM, FPI or FGM methods. Nevertheless, these tables may require large computer memory spaces and non-negligible access times. This issue becomes of crucial importance when running on massively parallel computers: to implement these databases in shared memories would induce a large number of data exchanges, reducing the overall code performance; on the other hand duplicating databases in every local processor memory may become impossible either for large databases or small local memories. This work proposes to take advantage of the self-similar behaviour of turbulent premixed flames to reduce the size of these chemical databases, specifically when running on massively parallel machines, under the FPI (Flame Prolongation of ILDM) framework. Several approaches to reduce the database are investigated and discussed both in terms of memory requirements and access times. A very good compromise is obtained for methane–air turbulent premixed flames, where the size of the database is decreased by a factor of 1000, while the access time is reduced by about 60%.     

Raman Spectroscopic Study of the Molybdate Mineral Szenicsite and Comparison with Other Paragenetically Related Molybdate Minerals

Abstract

The molybdate‐bearing mineral szenicsite, Cu₃(MoO₄)(OH)₄, has been studied by Raman and infrared spectroscopy. A comparison of the Raman spectra is made with those of the closely related molybdate‐bearing minerals, wulfenite, powellite, lindgrenite, and iriginite, which show common paragenesis. The Raman spectrum of szenicsite displays an intense, sharp band at 898 cm^?1, attributed to the ν₁ symmetric stretching vibration of the MoO₄ units. The position of this particular band may be compared with the values of 871 cm^?1 for wulfenite and scheelite and 879 cm^?1 for powellite. Two Raman bands are observed at 827 and 801 cm^?1 for szenicsite, which are assigned to the ν₃(E _g ) vibrational mode of the molybdate anion. The two MO₄ ν₂ modes are observed at 349 (B _g ) and 308 cm^?1 (A _g ). The Raman band at 408 cm^?1 for szenicsite is assigned to the ν₄(E _g ) band. The Raman spectra are assigned according to a factor group analysis and are related to the structure of the minerals. The various minerals mentioned have characteristically different Raman spectra.     

Experimental and numerical investigation of a stagnation pulverised coal flame

A multi-stream Flamelet Progress Variable (FPV) model, specifically developed for coal combustion, is proposed. The model accounts for the different fuel streams associated with the volatile and char burnout products. The applicability of the new FPV model is investigated in a laminar stagnation pulverized coal flame. The flame considered is a premixed mixture of CH₄, O₂ and N₂, carrying pulverized coal particles, stabilized in an impinging wall. Spontaneous emissions of OH*, CH* and C${}_2^{*}$ are measured to identify the flame. The 1D numerical simulations of the experimental conditions are able to reproduce the main features of the flame. The applicability of the multi-stream FPV model to coal combustion is further evaluated with the a posteriori analysis of the FPV results, comparing the results with a reference model, where the species are fully transported and the chemistry directly evaluated. Then, with the budget analysis, the influence of the control variables used to build the look-up table is assessed by examining the conditional contributions to the overall transport terms of scalar quantities (e.g. species, temperature). The results of both analyses show that the proposed multi-stream FPV model can accurately predict the main features of coal combustion, with only minor issues related to the manifold used to build the look-up table.     

Integration of Sequential Reactions in a Continuous Flow Droplet Reactor: A Route to Architecturally Defined Bimetallic Nanostructures

Microreactors for nanoparticle (NP) synthesis offer advantages over batch reactions in terms of scale‐up and integration with online analyses. Herein, two microreactors (i.e., a duo‐microreactor) are integrated to achieve sequential reactions for the synthesis of bimetallic NPs with architectural control. The generality of the duo‐microreactor is shown with the synthesis of branched Pd‐Pt NPs and core@shell Pd@Au NPs, both achieved by synthesizing Pd nanocubes in the first part of the duo‐microreactor and then using those nanocubes downstream as seeds for Pt or Au deposition. Control of the dimensions of these NPs is further demonstrated and achieved by tailoring metal precursor concentrations inline. This microreactor methodology is anticipated to be applicable to other bimetallic NP systems.     

Kinetics of the production of chain-end groups and methanol from the depolymerization of cellulose during the ageing of paper/oil systems. Part 1: Standard wood kraft insulation

Recently, the existence of a relation between the rupture of 1,4-β-glycosidic bonds in the cellulose during thermal-ageing of paper/oil systems and the detection of methanol in the oil has been reported for the first time in this journal (Jalbert et al. 2007). The present study addresses the rate constants of the reaction for standard wood kraft papers, two immersed in inhibited naphthenic oil under air (paper/oil weight–volume ratio of 1:18) and one in non-inhibited paraffinic oil under nitrogen (paper/oil weight–volume ratio of 1:30). The isotherms in the range of 60–130 °C show that the initial rate of methanol production markedly increases with temperature and to a lesser extent with the moisture of the specimens (initially between 0.5 and 2.25% (w/w)), similarly to what is noted for the depolymerization through the Ekenstam’s pseudo-zero order model. The Arrhenius expression of the rate constants reveals linear relationships that confirm the dominance of a given mechanism in both cases. A very good agreement is also noted for the activation energy over the entirely paper/oil systems studied (106.9 ± 4.3 and 103.5 ± 3.7 kJ mol^?1 for methanol and scissions, respectively). Furthermore, a comparison of the rate constants $ \left( {k_{{{\text{CH}}_{ 3} {\text{OH}}}} /k_{\text{scissions}} } \right) Recently, the existence of a relation between the rupture of 1,4-β-glycosidic bonds in the cellulose during thermal-ageing of paper/oil systems and the detection of methanol in the oil has been reported for the first time in this journal (Jalbert et al. 2007). The present study addresses the rate constants of the reaction for standard wood kraft papers, two immersed in inhibited naphthenic oil under air (paper/oil weight–volume ratio of 1:18) and one in non-inhibited paraffinic oil under nitrogen (paper/oil weight–volume ratio of 1:30). The isotherms in the range of 60–130 °C show that the initial rate of methanol production markedly increases with temperature and to a lesser extent with the moisture of the specimens (initially between 0.5 and 2.25% (w/w)), similarly to what is noted for the depolymerization through the Ekenstam’s pseudo-zero order model. The Arrhenius expression of the rate constants reveals linear relationships that confirm the dominance of a given mechanism in both cases. A very good agreement is also noted for the activation energy over the entirely paper/oil systems studied (106.9 ± 4.3 and 103.5 ± 3.7 kJ mol⁻¹ for methanol and scissions, respectively). Furthermore, a comparison of the rate constants shows approximately constant values indicating an apparent yield for the methanol of about one-third molecule per every scission for the tests under air (0.27 ± 0.04 for Clupak HD75 and 0.37 ± 0.14 for Munksj? TH70) and even lower for the ones under N₂ (0.12 ± 0.03 for Munksj? E.G.). As expected from a pseudo-zero order model, these values were shown to be consistent with a similar comparison of the amount of CH₃OH and chain-end groups produced under specific time–temperature ageing conditions (168 h at 120 °C). Finally, an additional test carried out with unaged cellulose in contact with a fresh solution of methanol in oil (cellulose/oil weight–volume ratio of 1:18) shows that at equilibrium, over 58% of the species is lost from the solution due to penetration into the fibres. Such results reveal the importance of the species partitioning in establishing the true correspondence between the molecules of CH₃OH produced and the scissions.     

Spectral-spatial classification of hyperspectral data based on a stochastic minimum spanning forest approach

In this paper, a new method for supervised hyperspectral data classification is proposed. In particular, the notion of stochastic minimum spanning forest (MSF) is introduced. For a given hyperspectral image, a pixelwise classification is first performed. From this classification map, M marker maps are generated by randomly selecting pixels and labeling them as markers for the construction of MSFs. The next step consists in building an MSF from each of the M marker maps. Finally, all the M realizations are aggregated with a maximum vote decision rule in order to build the final classification map. The proposed method is tested on three different data sets of hyperspectral airborne images with different resolutions and contexts. The influences of the number of markers and of the number of realizations M on the results are investigated in experiments. The performance of the proposed method is compared to several classification techniques (both pixelwise and spectral-spatial) using standard quantitative criteria and visual qualitative evaluation.     

Resonant shattering of neutron star crusts

The resonant excitation of neutron star (NS) modes by tides is investigated as a source of short gamma-ray burst (SGRB) precursors. We find that the driving of a crust-core interface mode can lead to shattering of the NS crust, liberating ～10{46}-10{47} erg of energy seconds before the merger of a NS-NS or NS-black-hole binary. Such properties are consistent with Swift/BAT detections of SGRB precursors, and we use the timing of the observed precursors to place weak constraints on the crust equation of state. We describe how a larger sample of precursor detections could be used alongside coincident gravitational wave detections of the inspiral by Advanced LIGO class detectors to probe the NS structure. These two types of observations nicely complement one another, since the former constrains the equation of state and structure near the crust-core boundary, while the latter is more sensitive to the core equation of state.     

Three-dimensional boundary conditions for numerical simulations of reactive compressible flows with complex thermochemistry

The Navier–Stokes characteristic boundary conditions (NSCBC) is a very efficient numerical strategy to treat boundary conditions in fully compressible solvers. The present work is an extension of the 3D-NSCBC method proposed by Yoo et al. and Lodato et al. in order to account for multi-component reactive flows with detailed chemistry and complex transport. A new approach is proposed for the outflow boundary conditions which enables clean exit of non-normal flows, and the specific treatment of all kinds of edges and corners is carefully addressed. The proposed methodology is successfully validated on various challenging multi-component reactive flow configurations.     

CVD diamond films: from growth to applications

The present review provides an up-to-date report on the main potential of CVD diamond films for industrial applications as well as on recent basic research which seeks to understand diamond deposition microwave plasma reactors. This review includes firstly an overview of diamond film applications. Elements which explain variations in diamond film characteristics as a function of synthesis conditions are given. Also experimental results are reported which show variations in diamond characteristics (quality, microstructure, growth rate, growth mechanisms) as four plasma variables (pressure, power, percentage of methane, substrate temperature) are systematically changed. In the second part, we discuss the effects of these variables on local parameters such as electron temperature, gas temperature, carbon-containing species and H-atom densities. Finally, based on these results, relationships between key local parameters and diamond characteristics are established and discussed.