Effects of flow-geometry and Damkohler number on turbulence-flame interaction

DNS of turbulent hydrogen-air premixed flame is conducted for freely propagating and V-flames, using complex chemical kinetics. The results are analysed to study the influence of flame configuration on the turbulence-scalar interaction, which is critical for the scalar gradient generation process. The result suggests that this interaction process is not influenced by the flame configuration and the flame normal is found to predominantly align with the most extensive strain in the region of intense heat release.

External-cavity mode-locked quantum-dot laser diodes for low repetition rate, sub-picosecond pulse generation

This paper presents an investigation of the mode-locking performance of a two-section external-cavity mode-locked InGaAs quantum-dot laser diode, focusing on repetition rate, pulse duration and pulse energy. The lowest repetition rate to-date of any passively mode-locked semiconductor laser diode is demonstrated (310 MHz) and a restriction on the pulse energy (at 0.4 pJ) for the shortest pulse durations is identified. Fundamental mode-locking from 310 MHz to 1.1 GHz was investigated, and harmonic mode-locking was achieved up to a repetition rate of 4.4 GHz. Fourier transform limited subpicosecond pulse generation was realized through implementation of an intra-cavity glass etalon, and pulse durations from 930fs to 8.3ps were demonstrated for a repetition rate of 1 GHz. For all investigations, mode-locking with the shortest pulse durations yielded constant pulse energies of ∼0.4 pJ, revealing an independence of the pulse energy on all the mode-locking parameters investigated (cavity configuration, driving conditions, pulse duration, repetition rate, and output power). © 2011 IEEE.

QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.