Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.

We present reaction free energy calculations using the adaptive buffered force mixing quantum mechanics/molecular mechanics (bf-QM/MM) method. The bf-QM/MM method combines nonadaptive electrostatic embedding QM/MM calculations with extended and reduced QM regions to calculate accurate forces on all atoms, which can be used in free energy calculation methods that require only the forces and not the energy. We calculate the free energy profiles of two reactions in aqueous solution: the nucleophilic substitution reaction of methyl chloride with a chloride anion and the deprotonation reaction of the tyrosine side chain. We validate the bf-QM/MM method against a full QM simulation, and show that it correctly reproduces both geometrical properties and free energy profiles of the QM model, while the electrostatic embedding QM/MM method using a static QM region comprising only the solute is unable to do so. The bf-QM/MM method is not explicitly dependent on the details of the QM and MM methods, so long as it is possible to compute QM forces in a small region and MM forces in the rest of the system, as in a conventional QM/MM calculation. It is simple, with only a few parameters needed to control the QM calculation sizes, and allows (but does not require) a varying and adapting QM region which is necessary for simulating solutions.

Boundary conditions in physical model tests-the influence of deck pinning on the response of piled bridge abutments in laterally spreading soils

Physical models are widely used in the study of geotechnical earthquake engineering phenomena, and the comparison of modelling results to observations from field reconnaissance provides a transparent means of evaluating the design of our physical models. This paper compares centrifuge tests of pile groups in laterally spreading slopes with the response of piled bridge abutments in the 2011 Christchurch earthquake. We show that the model foundation's fixity conditions strongly affect the success with which the mechanism of response of the real abutments is replicated in the tests. © 2012 American Society of Civil Engineers.

High-performance bowing machine tests of bowed-string transients

The development is described of a computer-controlled bowing machine that can bow a string with a range of gestures that match or exceed the capabilities of a human violinist. Example measurements of string vibration under controlled bowing conditions are shown, including a Schelleng diagram and a set of Guettler diagrams, for the open D string of a cello. For some results a rosin-coated rod was used in place of a conventional bow, to provide quantitative data for comparison with theoretical predictions. The results show qualitative consistency with the predictions of Schelleng and Guettler, but details are revealed that go beyond the limitations of existing models. © S. Hirzel Verlag · EAA.

Silicon-Based Asymmetric Add-Drop Microring Resonators with Ultra-Large Through-Port Extinctions

We theoretically simulate and experimentally demonstrate ultra-large through-port extinctions in silicon-based asymmetrically-coupled add-drop microring resonators (MRs). Through-port responses in an add-drop MR are analyzed by simulations and large extinctions are found when the MR is near-critically coupled. Accurate fabrication techniques are applied in producing a series of 20 mu m-radii add-drop microrings with drop-side gap-widths in slight differences. A through-port extinction of about 42.7 dB is measured in an MR with through-and drop-side gap-width to be respectively 280 nm and 295 nm. The large extinction suggests about a 20.5 dB improvement from the symmetrical add-drop MR of the same size and the through-side gap-width. The experimental results are finally compared with the post-fabrication simulations, which show a gap-width tolerance of > 30 nm for the through-port extinction enhancement.

Compact four-channel reconfigurable optical add-drop multiplexer using silicon photonic wire

We designed and fabricated a four-channel reconfigurable optical add-drop multiplexer based on silicon photonic wire waveguide, which is controlled through the thermo-optic effect. The effective footprint of the device is about 1000 x 500 mu m(2). The minimum insertion loss including the transmission loss and coupling loss is about 10.7 dB. The tuning bandwidth is about 17 nm, the average tuning efficiency about 6.11 mW/nm and the tuning speed about 24.5 kHz. (c) 2009 Elsevier B.V. All rights reserved.

Four-channel reconfigurable optical add-drop multiplexer based on photonic wire waveguide

We designed and fabricated a four-channel reconfigurable optical add-drop multiplexer based on silicon photonic wire waveguide controlled through thermo-optic effect. The effective footprint of the device is about 1000 x 500 mu m(2). The minimum insertion loss is about 10.7 dB and the tuning bandwidth about 17 nm. The average tuning power efficiency is about 6.187 mW/nm and the tuning speed about 24.4 kHz. The thermo-optic polarization-rotation effect is firstly reported in this paper. (C) 2009 Optical Society of America

Design and Fabrication of a Photonic Crystal Channel Drop Filter Based on an Asymmetric Silicon-on-Insulator Slab

We report on the design and fabrication of a photonic crystal (PC) channel drop filter based on an asymmetric silicon-on-insulator (SOI) slab. The filter is composed of two symmetric stick-shape micro-cavities between two single-line-defect (W1) waveguides in a triangular lattice, and the phase matching condition for the filter to improve the drop efficiency is satisfied by modifying the positions and radii of the air holes around the micro-cavities. A sample is then fabricated by using electron beam lithography (EBL) and inductively coupled plasma (ICP) etching processes. The measured 0 factor of the filter is about 1140, and the drop efficiency is estimated to be 73% +/- 5% by fitting the transmission spectrum.

Four-channel reconfigurable optical add-drop multiplexer based on photonic wire waveguide: erratum

An erratum is presented to correct the calculation of the filtering bandwidth of the micro-ring resonator. (C) 2009 Optical Society of America

Prediction and suppression of strong dispersive coupling in microracetrack channel drop filters

For a four-port microracetrack channel drop filter, unexpected transmission characteristics due to strong dispersive coupling are demonstrated by the light tunneling between the input-output waveguides and the resonator, where a large dropping transmission at off-resonance wavelengths is observed by finite-difference time-domain simulation. It causes a severe decline of the extinction ratio and finesse. An appropriate decrease of the coupling strength is found to suppress the dispersive coupling and greately increase the extinction ratio and finesse, a decreased coupling strength can be realized by the application of an asymmetrical coupling waveguide structure. In addition, the profile of the coupling dispersion in the transmission spectra can be predicted based on a coupled mode theory analysis of an equivalent system consisting of two coupling straight waveguides. The effects of structure parameters on the transmission spectra obtained by this method agree well with the numerical results. It is useful to avoid the strong dispersive coupling region in the filter design. (c) 2007 Optical Society of America.

Distributed mode coupling in microring channel drop filters

The authors present the observation of wide transmission dips in a microring channel drop filter by two-dimensional finite-difference time-domain simulation. The authors show that distributed mode coupling between the input waveguide and the resonator results in the oscillations of the coupling efficiency and the envelope of transmission spectra with wavelength. The critical coupling as the light just passing through the coupling region is important for optimizing related devices. If the width of the input waveguide is different from that of the ring resonator, the phenomenon can be greatly reduced. (c) 2006 American Institute of Physics.

Design and Fabrication of a Photonic Crystal Channel Drop Filter Based on an Asymmetric Silicon-on-Insulator Slab

We report on the design and fabrication of a photonic crystal (PC) channel drop filter based on an asymmetric silicon-on-insulator (SOI) slab. The filter is composed of two symmetric stick-shape micro-cavities between two single-line-defect (W1) waveguides in a triangular lattice, and the phase matching condition for the filter to improve the drop efficiency is satisfied by modifying the positions and radii of the air holes around the micro-cavities. A sample is then fabricated by using electron beam lithography (EBL) and inductively coupled plasma (ICP) etching processes. The measured 0 factor of the filter is about 1140, and the drop efficiency is estimated to be 73% +/- 5% by fitting the transmission spectrum.