Prediction of Liner Metal Temperature of an Aeroengine Combustor with Multi-Physics Scale-Resolving CFD

Computational Fluid Dynamics is a fundamental tool to simulate the flow field and the multi-physics nature of the phenomena involved in gas turbine combustors, supporting their design since the very preliminary phases. Standard steady state RANS turbulence models provide a reasonable prediction, despite some well-known limitations in reproducing the turbulent mixing in highly unsteady flows. Their affordable cost is ideal in the preliminary design steps, whereas, in the detailed phase of the design process, turbulence scale-resolving methods (such as LES or similar approaches) can be preferred to significantly improve the accuracy. Despite that, in dealing with multi-physics and multi-scale problems, as for Conjugate Heat Transfer (CHT) in presence of radiation, transient approaches are not always affordable and appropriate numerical treatments are necessary to properly account for the huge range of characteristics scales in space and time that occur when turbulence is resolved and heat conduction is simulated contextually. The present work describes an innovative methodology to perform CHT simulations accounting for multi-physics and multi-scale problems. Such methodology, named U-THERM3D, is applied for the metal temperature prediction of an annular aeroengine lean burn combustor. The theoretical formulations of the tool are described, together with its numerical implementation in the commercial CFD code ANSYS Fluent. The proposed approach is based on a time de-synchronization of the involved time dependent physics permitting to significantly speed up the calculation with respect to fully coupled strategy, preserving at the same time the effect of unsteady heat transfer on the final time averaged predicted metal temperature. The results of some preliminary assessment tests of its consistency and accuracy are reported before showing its exploitation on the real combustor. The results are compared against steady-state calculations and experimental data obtained by full annular tests at real scale conditions. The work confirms the importance of high-fidelity CFD approaches for the aerothermal prediction of liner metal temperature.     

Refractive-index and density matching in concentrated particle suspensions: a review

Optical measurement techniques such as particle image velocimetry (PIV) and laser Doppler velocimetry (LDV) are now routinely used in experimental fluid mechanics to investigate pure fluids or dilute suspensions. For highly concentrated particle suspensions, material turbidity has long been a substantial impediment to these techniques, which explains why they have been scarcely used so far. A renewed interest has emerged with the development of specific methods combining the use of iso-index suspensions and imaging techniques. This review paper gives a broad overview of recent advances in visualization techniques suited to concentrated particle suspensions. In particular, we show how classic methods such as PIV, LDV, particle tracking velocimetry, and laser induced fluorescence can be adapted to deal with concentrated particle suspensions.     

Kinetics and Thermodynamics of Binding of a Model Tripeptide to Teicoplanin and Analogous Semisynthetic Antibiotics

The thermodynamics and kinetics of binding of model tripeptides epsilon-N-acetyl-alpha-N-dansyl-L-Lys-D-Ala-D-Ala (ADLAA) or alpha-N,epsilon-N-diacetyl-L-Lys-D-Ala-D-Ala (AALAA) to teicoplanin (1a) and a series of semisynthetic derivatives with (1b-f) or devoid of (2a-g) the glycidic side arms and modified at the terminal amino acids of the peptide backbone have been studied by fluorescence or UV spectroscopy. The binding process is suggested to occur via a two-step mechanism. The first, fast process is likely governed by an electrostatic interaction between the C- and N-termini of the peptide chain of the substrate and of the antibiotic, respectively, while the second slower one, accounts for the formation of the hydrogen bonds responsible of the major contribution to the overall binding energy. The binding constants with all modified derivatives are smaller than that with native teicoplanin. Larger modification of the overall binding constant are observed when the sugar residues are removed and, to a lower extent, when the N-terminus of the peptide chain is acylated. The kinetic process is very little affected by the modifications introduced.     

Powder diffraction study of a coordination polymer comprised of rigid building blocks: [Rh2(O2CCH3)4.mu2-Se2C5H8-Se,Se']infinity

The crystal structure of a new hybrid product comprised of two rigid building blocks, namely dirhodium(II) tetraacetate, [Rh(2)(O(2)CCH(3))(4)] (1), and 2,6-diselenaspiro[3.3]heptane, Se(2)C(5)H(8) (2), has been solved ab initio using laboratory source X-ray powder diffraction (XRPD) data. The rigid body refinement approach has been applied to assist in finding an adequate model and to reduce the number of the refined parameters. Complex [Rh(2)(O(2)CCH(3))(4).mu(2)-Se(2)C(5)H(8)-Se,Se'] (3) conforms to the triclinic unit cell with lattice parameters of a = 8.1357(4), b = 8.7736(4), and c = 15.2183(8) A, alpha = 77.417(3), beta = 88.837(3), and gamma = 69.276(4) degrees, V = 989.66(8) A(3), and Z = 2. The centrosymmetric P space group was selected for calculations. The final values of the reduced wR(p), R(p), and chi(2) were calculated at 0.0579, 0.0433, and 5.95, respectively. The structure of 3 is a one-dimensional zigzag polymer built on axial Rh...Se interactions at 2.632(6) A. The 2,6-diselenaspiro[3.3]heptane ligand acts as a bidentate linker bridging dirhodium units via both selenium atoms. The geometrical parameters of individual groups for rigid body refinement have been obtained from X-ray powder data for dirhodium(II) tetraacetate (1) and from single-crystal X-ray diffraction for diselenium molecule 2. The crystal structures of 1 and 2 are reported here for the first time. For 1 indexing based on XRPD data has resulted in the triclinic unit cell P with lattice parameters of a = 8.3392(7), b = 5.2216(5), and c = 7.5264(6) A, alpha = 95.547(10), beta = 78.101(6), and gamma = 104.714(13) degrees, V = 309.51(5) A(3), and Z = 1. The final values were wR(p) = 0.0452, R(p) = 0.0340, and chi(2) = 1.99. The 1D polymeric motif built on axial Rh.O interactions of the centrosymmetric dirhodium units has been confirmed for the solid-state structure of 1. Compound 2,6-diselenaspiro[3.3]heptane (2) conforms to the monoclinic space group P2(1)/c with the unit cell parameters of a = 5.9123(4), b = 19.6400(13), and c = 5.8877(4) A, beta = 108.5500(10) degrees, V = 648.15(8) A(3), and Z = 4.     

Bang-bang and relay principles for time-dependent constraint sets

We give a proof of the bang-bang principle and the relay principle for a linear, time-dependent control system with a time-dependent constraint set.This work was performed under the auspices of the Gruppo Nazionale per l'Analisi Funzionale e le sue Applicazioni, Consiglio Nazionale delle Ricerche (GNAFA-CNR).     

New Tetranuclear Ruthenium(I) Carbonyl Trifluoroacetate Complex: Gas-Phase Transformations and Coordination Reactions

A new mixed ligand ruthenium(I) complex of the composition [Ru₂(O₂CCF₃)₂(CO)₅] (1) has been prepared by refluxing Ru₃(CO)₁₂ with trifluoroacetic acid in a dichloromethane/benzene mixture. Crystals of 1 were obtained by gas phase sublimation of the crude product at 110°C. The X-ray diffraction study has revealed a tetranuclear `8dimer of dimers' 9 structure [Ru₂(O₂CCF₃)₂(CO)₅]₂ in 1. Complex 1 can be re-sublimed without decomposition at temperatures up to 130°C, while at higher temperatures fragmentation accompanied by a ligand re-distribution reaction has been observed. As a result, two new ruthenium(I) complexes have been isolated from the gas phase transformation of 1 at 160°C: [Ru₂(O₂CCF₃)₂(CO)₆] (2) and [Ru₂(O₂CCF₃)₂(CO)₄] (3). Complex 2 has a dinuclear cis-trifluoroacetato-bridged core, while 3 exhibits a polymeric structure built on axial Ru···O interactions of the dimetal units, [Ru₂(O₂CCF₃)₂(CO)₄]. The above reaction suggests the possible gas phase dissociation of the tetranuclear molecule 1 to the dimetal fragments, [Ru₂(O₂CCF₃)₂(CO)₅] that have one open axial coordination site. The latter was proved by codeposition of 1 with an aromatic hydrocarbon, [2. 2]paracyclophane, that afforded a new sandwich compound, [Ru₂(O₂CCF₃)₂(CO)₅·(₂-C₁₆H₁₆)·Ru₂(O₂CCF₃)₂(CO)₅] (4), in which the ligand is entrapped between two dimetal complexes. In contrast, when 3 is codeposited with [2. 2]paracyclophane, a new 1D polymeric product, [Ru₂(O₂CCF₃)₂(CO)₄·(₂-C₁₆H₁₆)] (5) has been isolated. Complexes 1–5 have been fully characterized by IR and NMR spectroscopy, as well as by X-ray diffraction.     

Evidence for a compensation effect during the temperature-programmed reduction of copper oxide in hydrogen

The reduction of copper oxide derived from basic Cu-carbonate in hydrogen has been studied under temperature-programmed conditions (TPR) and the TPR patterns were analyzed by means of Arrhenius plots at constant conversion (Friedman plots). These plots indicate that the reduction process cannot be described on the basis of constant kinetic parameters and reveal the presence of isokinetic temperatures. These suggest the presence of a compensation effect requiring a modification of the rate equation.