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.

GaAs/AlGaAs MQW材料激子吸收谱的电场效应及pin结构自电光效应器件（SEED)的研究

Submitted by zhangdi (zhangdi@red.semi.ac.cn) on 2009-04-13T11:45:31Z

SEED器件及智能象元研究

Submitted by zhangdi (zhangdi@red.semi.ac.cn) on 2009-04-13T11:45:31Z

64×64 InGaAs/GaAs多量子阱SEED光子集成智能像素面阵研究

Submitted by zhangdi (zhangdi@red.semi.ac.cn) on 2009-04-13T11:45:31Z

The influence of low-temperature Ge seed layer on growth of high-quality Ge epilayer on Si(100) by ultrahigh vacuum chemical vapor deposition

High-quality Ge epilayer on Si(1 0 0) substrate with an inserted low-temperature Ge seed layer and a thin Si0.77Ge0.23 layer was grown by ultrahigh vacuum chemical vapor deposition. The epitaxial Ge layer with surface root-mean-square roughness of 0.7 nm and threading dislocation density of 5 x 10(5) cm(-2) was obtained. The influence of low temperature Ge seed layer on the quality of Ge epilayer was investigated. We demonstrated that the relatively higher temperature (350 degrees C) for the growth of Ge seed layer significantly improved the crystal quality and the Hall hole mobility of the Ge epilayer. (C) 2008 Elsevier B.V. All rights reserved.

Effects of seed dot layer and thin GaAs spacer layer on the structure and optical properties of upper In(Ga)As quantum dots

The structure and optical properties of In(Ga)As with the introduction of InGaAlAs or InAlAs seed dot layers are investigated. The area density and size homogeneity of the upper InGaAs dots are efficiently improved by the introduction of a buried layer of high-density dots. Our explanation for the realization of high density and size homogeneity dots is presented. When the GaAs spacer layer is too thin to cover the seed dots, the upper dots exhibit some optical properties like those of a quantum well. By analyzing the growth dynamics, we refer to this kind of dot as an empty-core dot. (C) 2003 American Institute of Physics.

Structure and optical properties of upper In(Ga)As quantum dots on a different seed layer with a thin GaAs spacer layer

The structure and optical properties of In(Ga)As grown with the introduction of InGaAlAs or InAlAs seed dots layers are investigated. The area density and size homogeneity of the upper InGaAs dots are efficiently improved with the introduction of a layer of high-density buried dots. When the GaAs spacer layer is too thin to cover the seed dots, the upper dots exhibit the characterization of a quantum well. By analyzing the growth dynamics, we refer to it as an empty-core structure dot. (C) 2002 Elsevier Science B.V. All rights reserved.

Size and shape evolution of self-assembled coherent InAs/GaAs quantum dots influenced by seed layer

The size and shape Evolution of self-assembled InAs quantum dots (QDs) influenced by 2.0-ML InAs seed layer has been systematically investigated for 2.0, 2.5, and 2.9-ML deposition on GaAs(1 0 0) substrate. Based on comparisons with the evolution of InAs islands on single layer samples at late growth stage, the bimodal size distribution of InAs islands at 2.5-ML InAs coverage and the formation of larger InAs quantum dots at 2.9-ML deposition have been observed on the second InAs layer. The further cross-sectional transmission electron microscopy measurement indicates the larger InAs QDs: at 2.9-ML deposition on the second layer are free of dislocation. In addition, the interpretations for the size and shape evolution of InAs/GaAs QDs on the second layer will be presented. (C) 2001 Elsevier Science B.V. All lights reserved.

Effects of seed layer on the realization of larger self-assembled coherent InAs/GaAs quantum dots

The size and shape evolution of self-assembled InAs quantum dots (QDs) influenced by 2.0 ML InAs seed layer has been systematically investigated for 2.0, 2.5, and 2.9 ML deposition on GaAs(100) substrate. Based on comparisons with the formation of large incoherent InAs islands on single-layer samples at late growth stage, the larger coherent InAs quantum dots at 2.9 ML deposition has been observed on the second InAs layer. A simple model analysis accounting for the surface strain distribution influenced by buried islands gives a stronger increment of critical QD diameter for dislocation nucleation on the second layer in comparison with the single-layer samples. Additionally, the inhibition of dislocation nucleation in InGaAs/GaAs large islands can also be explained by our theoretical results. (C) 2000 American Institute of Physics. [S0021-8979(00)08922-2].

Flip-chip bonded hybrid CMOS/SEED optoelectronic smart pixels

Hybrid integration of GaAs/AlGaAs multiple quantum well self electro-optic effect device (SEED) arrays are demonstrated flip-chip bonded directly onto 1 mu m silicon CMOS circuits. The GaAs/AlGaAs MQW devices are designed for 850 nm operation. Some devices are used as input light detectors and others serve as output light modulators. The measurement results under applied biases show good optoelectronic characteristics of elements in SEED arrays. Nearly the same reflection spectrum is obtained for the different devices at an array and the contrast ratio is more than 1.2:1 after flip-chip bonding and packaging. The transimpedance receiver-transmitter circuit can be operated at a frequency of 300 MHz.

A New Discrimination Method of Maize Seed Varieties Based on Near-Infrared Spectroscopy

A new discrimination method for the maize seed varieties based on the near-infrared spectroscopy was proposed. The reflectance spectra of maize seeds were obtained by a FT-NIR spectrometer (12 000-4 000 cm(-1)). The original spectra data were preprocessed by first derivative method. Then the principal component analysis (PCA) was used to compress the spectra data. The principal components with the cumulate reliabilities more than 80% were used to build the discrimination models. The model was established by Psi-3 neuron based on biomimetic pattern recognition (BPR). Especially, the parameter of the covering index was proposed to assist to discriminating the variety of a seed sample. The authors tested the discrimination capability of the model through four groups of experiments. There were 10, 18, 26 and 34 varieties training the discrimination models in these experiments, respectively. Additionally, another seven maize varieties and nine wheat varieties were used to test the capability of the models to reject the varieties not participating in training the models. Each group of the experiment was repeated three times by selecting different training samples at random. The correct classification rates of the models in the four-group experiments were above 91. 8%. The correct rejection rates for the varieties not participating in training the models all attained above 95%. Furthermore, the performance of the discrimination models did not change obviously when using the different training samples. The results showed that this discrimination method can not only effectively recognize the maize seed varieties, but also reject the varieties not participating in training the model. It may be practical in the discrimination of maize seed varieties.