Electronic and magnetic properties of Ti(2)O(3), Cr(2)O(3), and Fe(2)O(3) calculated by the screened exchange hybrid density functional.

The electronic and magnetic properties of the transition metal sesqui-oxides Cr(2)O(3), Ti(2)O(3), and Fe(2)O(3) have been calculated using the screened exchange (sX) hybrid density functional. This functional is found to give a band structure, bandgap, and magnetic moment in better agreement with experiment than the local density approximation (LDA) or the LDA+U methods. Ti(2)O(3) is found to be a spin-paired insulator with a bandgap of 0.22 eV in the Ti d orbitals. Cr(2)O(3) in its anti-ferromagnetic phase is an intermediate charge transfer Mott-Hubbard insulator with an indirect bandgap of 3.31 eV. Fe(2)O(3), with anti-ferromagnetic order, is found to be a wide bandgap charge transfer semiconductor with a 2.41 eV gap. Interestingly sX outperforms the HSE functional for the bandgaps of these oxides.

Low-order modelling of ducted flames with temporally varying equivalence ratio in realistic geometries

The interaction between unsteady heat release and acoustic pressure oscillations in gas turbines results in self-excited combustion oscillations which can potentially be strong enough to cause significant structural damage to the combustor. Correctly predicting the interaction of these processes, and anticipating the onset of these oscillations can be difficult. In recent years much research effort has focused on the response of premixed flames to velocity and equivalence ratio perturbations. In this paper, we develop a flame model based on the socalled G-Equation, which captures the kinematic evolution of the flame surfaces, under the assumptions of axisymmetry, and ignoring vorticity and compressibility. This builds on previous work by Dowling [1], Schuller et al. [2], Cho & Lieuwen [3], among many others, and extends the model to a realistic geometry, with two intersecting flame surfaces within a non-uniform velocity field. The inputs to the model are the free-stream velocity perturbations, and the associated equivalence ratio perturbations. The model also proposes a time-delay calculation wherein the time delay for the fuel convection varies both spatially and temporally. The flame response from this model was compared with experiments conducted by Balachandran [4, 5], and found to show promising agreement with experimental forced case. To address the primary industrial interest of predicting self-excited limit cycles, the model has then been linked with an acoustic network model to simulate the closed-loop interaction between the combustion and acoustic processes. This has been done both linearly and nonlinearly. The nonlinear analysis is achieved by applying a describing function analysis in the frequency domain to predict the limit cycle, and also through a time domain simulation. In the latter case, the acoustic field is assumed to remain linear, with the nonlinearity in the response of the combustion to flow and equivalence ratio perturbations. A transfer function from unsteady heat release to unsteady pressure is obtained from a linear acoustic network model, and the corresponding Green function is used to provide the input to the flame model as it evolves in the time domain. The predicted unstable frequency and limit cycle are in good agreement with experiment, demonstrating the potential of this approach to predict instabilities, and as a test bench for developing control strategies. Copyright © 2011 by ASME.

A presumed joint pdf model for turbulent combustion with varying equivalence ratio

Modeling of the joint probability density function of the mixture fraction and progress variable with a given covariance value is studied. This modeling is validated using experimental and direct numerical simulation (DNS) data. A very good agreement with experimental data of turbulent stratified flames and DNS data of a lifted hydrogen jet flame is obtained. The effect of using this joint pdf modeling to calculate the mean reaction rate with a flamelet closure in Reynolds averaged Navier-Stokes (RANS) calculation of stratified flames is studied. The covariance effect is observed to be large within the flame brush. The results obtained from RANS calculations using this modeling for stratified jet- and rod-stabilized V-flames are discussed and compared to the measurements as a posteriori validation for the joint probability density function model with the flamelet closure. The agreement between the computed and measured values of flame and turbulence quantities is found to be good. © 2012 Copyright Taylor and Francis Group, LLC.