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.

High-efficiency InGaN/GaN quantum well structures on large area silicon substrates

The growth techniques which have enabled the realization of InGaN-based multi-quantum-well (MQW) structures with high internal quantum efficiencies (IQE) on 150mm (6-in.) silicon substrates are reviewed. InGaN/GaN MQWs are deposited onto GaN templates on large-area (111) silicon substrates, using AlGaN strain-mediating interlayers to inhibit thermal-induced cracking and wafer-bowing, and using a SiN x interlayer to reduce threading dislocation densities in the active region of the MQW structure. MQWs with high IQE approaching 60% have been demonstrated. Atomic resolution electron microscopy and EELS analysis have been used to study the nature of the important interface between the Si(111) substrate and the AlN nucleation layer. We demonstrate an amorphous SiN x interlayer at the interface about 2nm wide, which does not, however, prevent good epitaxy of the AlN on the Si(111) substrate. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Femtosecond superradiant emission in AlGaInAs quantum-well semiconductor laser structures.

Ultrashort superradiant pulse generation from a 1580 nm AlGaInAs multiple quantum-well (MQW) semiconductor structure has been experimentally demonstrated for the first time. Superradiance is confirmed by analyzing the evolution of the optical temporal waveforms and spectra. Superradiant trends and regimes are studied as a function of driving condition. An optical pulse train is obtained at 1580 nm wavelength, with pulse durations as short as 390 fs and pulse peak powers of 7.2 W.

The development of a hot rolling process for variable cross-section I-beams

To meet targeted reductions in CO 2 emissions by 2050, demand for metal must be cut, for example through the use of lightweight technologies. However, the efficient production of weight optimized components often requires new, more flexible forming processes. In this paper, a novel hot rolling process is presented for forming I-beams with variable cross-section, which are lighter than prismatic alternatives. First, the new process concept is presented and described. A detailed computational and experimental analysis is then conducted into the capabilities of the process. Results show that the process is capable of producing defect free I-beams with variations in web depth of 30-50%. A full analysis of the process then indicates the likely failure modes, and identifies a safe operating window. Finally, the implications of these results for producing lightweight beams are discussed. © 2012 Elsevier B.V. All rights reserved.