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    ABSTRACT: The paper describes the results of a comprehensive study of turbulent mixing, fuel spray dispersion and evaporation and combustion in a gas-turbine combustor geometry (the DLR Generic Single Sector Combustor) with the aid of Large Eddy Simulation (LES). An Eulerian description of the continuous phase is adopted and is coupled with a Lagrangian formulation of the dispersed phase. The sub-grid scale (sgs) probability density function approach in conjunction with the stochastic fields solution method is used to account for sgs turbulence-chemistry interactions. Stochastic models are used to represent the influence of sgs fluctuations on droplet dispersion and evaporation. Two different test cases are simulated involving reacting and non-reacting conditions. The simulations of the underlying flow field are satisfying in terms of mean statistics and the structure of the flame is captured accurately. Detailed spray simulations are also presented and compared with measurements where the fuel spray model is shown to reproduce the measured Sauter Mean Diameter (SMD) and the velocity of the droplets accurately.
    No preview · Article · Jan 2014 · Combustion and Flame
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    ABSTRACT: In recent years cohesive elements, coupled with a finite-element analysis (FEA) approach, have become increasingly popular for simulating both delamination in composite materials and fracture in adhesively-bonded joints. However, the industrial application of Cohesive Zone Models to model large and complex structures has been hindered by the requirement of extremely fine meshes along the crack propagation path. In the present work two-dimensional linear and quadratic (i.e. second-order) cohesive elements to model crack initiation and growth have been implemented in Abaqus using a user subroutine. These elements, which have a modified topology that allows a user-defined number of integration points, have been employed to model the fracture response of various mode I test specimens consisting of metallic substrates bonded with a structural film-adhesive. The effects of the mesh-density, element order and number of integration points on the numerical solution have been investigated. Whilst the linear models have shown the typical mesh-size dependent behaviour, the results obtained with their quadratic counterparts have been found to be independent of the element size. Furthermore, it is shown that increasing the number of integration points improves the stability, convergence and smoothness of the solutions. The mesh-size independent response obtained with the quadratic models arises from more accurate simulation of the deformed profile of the substrates and a more accurate calculation of the energy dissipated in the process zone due to damage. Overall, it is demonstrated that the quadratic cohesive-element formulation enables the use of much coarser meshes, resulting in shorter simulation times, and will therefore allow an increase in the industrial application of Cohesive Zone Models.
    Full-text · Article · Jan 2014 · Engineering Fracture Mechanics
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    ABSTRACT: Aromatics form an integral part of typical aviation fuels with n-propyl benzene selected as a representative molecule for inclusion in several EU and US surrogate blends used for design calculations. Despite the practical relevance, kinetic and thermodynamic data obtained using comparatively accurate ab initio methods have to date not been compared with currently used reaction class based estimates. The use of ab initio methods for comparatively complex molecules also necessitates an assessment of the relative benefits of higher levels of theory as it is typically desirable to balance the accuracy of the treatment of individual reactions with the need to consider more complete reaction sequences. The current study examines six hydrogen extractions, via the hydrogen or methyl radicals from the n-propyl side chain. Potential energy surfaces were determined using 10 different approaches, including state-of-the-art DFT (M06, M06-2X and M08-SO) and contemporary composite methods (G4, G4MP2, CBS-QB3 and CBS-4M). Results are presented relative to data obtained using the CCSD(T)/jun-cc-pVTZ//M06-2X/6-311++G(3df,3pd) coupled cluster based method. Rate parameters were determined using transition state theory combined with (i) small curvature tunnelling and energetics at the M06-2X/6-31G(2df,p) level and (ii) Eckart tunnelling corrections and energetics at the CCSD(T)/jun-cc-pVTZ level. Results were found to agree comparatively well with modest differences in rates for several reactions. However, it is also shown that substantial deviations can arise with respect to reaction class based estimation techniques.
    No preview · Article · Dec 2013 · Combustion and Flame
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