QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

Numerical Study on Flow Field and Temperature Distribution in Growth Process of 200 mm Czochralski Silicon Crystals

The melt flow and temperature distribution in a 200 mm silicon Czochralski furnace with a cusp magnetic field was modeled and simulated by using a finite-volume based FLUTRAPP ( Fluid Flow and Transport Phenomena Program) code. The melt flow in the crucible was focused, which is a result of the competition of buoyancy, the centrifugal forces caused by the rotations of the crucible and crystal, the thermocapillary force on the free surfaces and the Lorentz force induced by the cusp magnetic field. The zonal method for radiative heat transfer was used in the growth chamber, which was confined by the crystal surface, melt surface, crucible, heat shield, and pull chamber. It was found that the cusp magnetic field could strength the dominant counter-rotating swirling flow cell in the crucible and reduce the flow oscillation and the pulling-rate fluctuation. The fluctuation of dopant and oxygen concentration in the growing crystal could thus be smoothed.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

Hybrid Qm/Mm Simulation Of The Hydration Phenomena Of Dipalmitoylphosphatidylcholine Headgroup

The polar headgroup of dipalmitoylphosphatidylcholine (DPPC) molecule both in gas phase and aqueous Solution is investigated by the hybrid quantum mechanical/molecular mechanical (QM/MM) method, in which the polar head of DPPC molecule and the bound water molecules are treated with density functional theory (DFT), while the apolar hydrocarbon chain of DPPC molecule is treated with MM method. It is demonstrated that the hybrid QM/MM method is both accurate and efficient to describe the conformations of DPPC headgroup. Folded structures of headgroup are found in gas phase calculations. In this work, both monohydration and polyhydration phenomena are investigated. In monohydration, different water association sites are studied. Both the hydration energy and the quantum properties of DPPC and water molecules are calculated at the DFT level of theory after geometry optimization. The binding force of monohydration is estimated by using the scan method. In polyhydration, more extended conformations are found and hydration energies in different polyhydration styles are estimated. (C) 2008 Elsevier Inc. All rights reserved.

Finite element analysis on a circular wedge prism with 400 mm diameter

The paper comprehensively analyzes the distortions of a circular wedge prism with 400 mm diameter in a scanner by method of optical-mechanical-thermal integrating analysis. The structure and intensity of the prism assembly is verified and checked, and the surface deformations of the prism under gravity load, as well as the thermo-elastic distortions of the prism, are analyzed in detail and evaluated, which is finally contrasted with the measured values of Zygo Mark interferometer. The results show: the maximal distortion of the prism assembly is 10 nm magnitude and the maximal stress is 0.441 Mpa, which has much tolerance to the precision requirement of structure and the admissible stress of material; the influence of heat effect on the surface deformations of prism is proved to be far greater than the influence of gravity load, so some strict temperature-controlled measures are to be considered when the scanner is used. (c) 2006 Elsevier GmbH. All rights reserved.

Phi 140 mm sapphire crystal growth by temperature gradient techniques and its color centers

Sapphire crystals, 140 mm in diameter and 90 turn in height, have been grown by temperature gradient techniques (TGT). The growth direction of the boule was fixed by means of Lane X-ray diffraction. A prominent 204 nm absorption band in TGT-Al2O3. which does not appear in single crystals grown by Czochralski method has been studied. Analysis further substantiates the F-center model of this band. Two relatively weaker bands absorbing at 232 nm and 254 nm were ascribed to F+ centers. F-type centers concentration was determined using Smakula's equation. (c) 2005 Elsevier B.V. All rights reserved.

Spectral hole-burning of Eu3+: Y2SiO5 crystal at 579.62 mm

By using an Ar+ ion laser, a tunable Rh 6G dye laser(Linewidth : 0.5 cm(-1)) and a Coherent 899-21 dye laser as light sources and using a monochromator and a phase-locking amplifier, the optical properties of Eu3+ : Y2SiO5 crystal were detected. Persistent spectral hole burning (PSHB) were also observed in (5)Do-(7)Fo transition in the crystal at the temperature of 16 K. For 15 mW dye laser (Wavelength : 579.62 nm) burning the crystal for 0.1 s a spectral hole with about 80 MHz hole width were detected and the hole can been keep for longer than 10 h.

Growth kinetics of 1-2 mm and 3-4 mm colonies of Nostoc sphaeroides (Cyanophyta) in outdoor culture

Nostoc sphaeroides Kutzing was cultivated in paddlewheel-driven raceway ponds and the growth kinetics of 1-2 mm and 3-4 mm colonies of N. sphaeroides was studied. The biomass productivities in 2.5 m(2) raceway ponds inoculated with 1-2 mm and 3-4 mm colonies were 5.2 and 0.25 g dry wt m(-2) stop d(-1), respectively. Furthermore, differently sized colonies showed different relative water content, total soluble carbohydrates, chlorophyll a content and density of filaments. This is the first report on mass culture of N. sphaeroides under outdoor conditions.

GaAs基InAlAs/InGaAs MM-HEMT材料生长与器件制作

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

GaAs 基InAlAs/InGaAs MM-HEMT 材料生长与器件制作

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

High-performance 2 mm gate width GaNHEMTs on 6H-SiC with output power of 22.4 W @ 8 GHz

Optimized AlGaN/AlN/GaN high electron mobility transistors (HEMTs) structures were grown on 2-in semi-insulating (SI) 6H-SiC substrate by metal-organic chemical vapor deposition (MOCVD). The 2-in. HEMT wafer exhibited a low average sheet resistance of 305.3 Omega/sq with a uniformity of 3.85%. The fabricated large periphery device with a dimension of 0.35 pm x 2 nun demonstrated high performance, with a maximum DC current density of 1360 mA/mm, a transconductance of 460 mS/mm, a breakdown voltage larger than 80 V, a current gain cut-off frequency of 24 GHz and a maximum oscillation frequency of 34 GHz. Under the condition of continuous-wave (CW) at 9 GHz, the device achieved 18.1 W output power with a power density of 9.05 W/mm and power-added-efficiency (PAE) of 36.4%. While the corresponding results of pulse condition at 8 GHz are 22.4 W output power with 11.2 W/mm power density and 45.3% PAE. These are the state-of-the-art power performance ever reported for this physical dimension of GaN HEMTs based on SiC substrate at 8 GHz. (c) 2008 Elsevier Ltd. All rights reserved.

Observations on subband electron properties in In0.65Ga0.35As/In0.52Al0.48As MM-HEMT with Si delta-doped on the barriers

Magneto-transport measurements have been carried out on a Si delta-doped In0.65Ga0.35As/In0.52Al0.48As metamorphic high-electron-mobility transistor with InP substrate in a temperature range between 1.5 and 60 K under magnetic field up to 13 T. We studied the Shubnikov-de Haas (SdH) effect and the Hall effect for the In0.65Ga0.35As/In0.52Al0.48As single quantum well occupied by two subbands and obtained the electron concentration and energy levels respectively. We solve the Schrodinger-Kohn-Sham equation in conjunction with the Poisson equation self-consistently and obtain the configuration of conduction band, the distribution of carriers concentration, the energy level of every subband and the Fermi energy. The calculational results are well consistent with the results of experiments. Both experimental and calculational results indicate that almost all of the delta-doped electrons transfer into the quantum well in the temperature range between 1.5 and 60 K.

1-mm gate periphery AlGaN/AIN/GaN HEMTs on SiC with output power of 9.39 W at 8 GHz

AlGaN/AlN/GaN high electron mobility transistor (HEMT) structures with high mobility GaN channel layer were grown on 50 min diameter semi-insulating (SI) 6H-SiC substrates by metalorganic chemical vapor deposition and large periphery HEMT devices were fabricated and characterized. High two-dimensional electron gas mobility of 2215 cm(2)/V s at room temperature with sheet electron concentration of 1.044 x 10(13)/cm(2) was achieved. The 50 mm diameter HEMT wafer exhibited a low average sheet resistance of 251.0 Omega/square, with the resistance uniformity of 2.02%. Atomic force microscopy measurements revealed a smooth AlGaN surface with a root-mean-square roughness of 0.27 nm for a scan area of 5 mu mi x 5 pm. The 1-mm gate width devices fabricated using the materials demonstrated a very high continuous wave output power of 9.39 W at 8 GHz, with a power added efficiency of 46.2% and power gain of 7.54 dB. A maximum drain current density of 1300 mA/mm, an extrinsic transconductance of 382 mS/mm, a current gain cutoff frequency of 31 GHz and a maximum frequency of oscillation 60 GHz were also achieved in the same devices. (C) 2007 Elsevier Ltd. All rights reserved.

Electron transport properties of MM-HEMT with varied channel indium contents

Transport properties of two-dimensional electron gas (2DEG) are crucial to metamorphic high-electron-mobility transistors (MM-HEMT). We have investigated the variations of subband electron mobility and concentration versus temperature from Shubnikov-de Hass oscillations., and variable temperature Hall measurements. The results indicate that the electrical performance is the best when the In content is 0.65 in the channel for MM-HEMT. When the In content exceeds 0.65, a large lattice mismatch will cause dislocations and result in the decrease of mobility and the fall of performance in materials and devices.

Y在固体电极的电化学过程及Y_(mm)-Ni和Y_(mm)-Fe合金制备

本文对YCl_3-KCl.NaCl熔体中Y在固体M_0，Ni和Fe电极上的电化学过程及用氯化的熔休电解制备Y_(mm)-Ni和Y_(mm)-Fe合金进行了系统研究。对电解时电解槽内熔体温度分布进行了测定，得出了电解制备Y_(mm)-Ni合金时槽内熔体温度分布图。结果表明，从阴极表面到电解槽内表面的温度递降不是均匀的，阴极附近出现一个高温区。随着边缘电解质温度的升高，阴极表面温度基本上平行地上升。电极表面温度超出边缘电解质温度随电解时阴极电流密度和电流强度的增大而增加，在一定范围内有很好的线性关系；当使用高阴极电流密度时，可高达近百度。