Carbon-13 nuclear magnetic resonance spectrum simulation of pyridines and quinolines

Artificial neural network (ANN) and multiple linear regression (MLR) were used for the simulation of C-13 NMR chemical shifts of 118 central carbon atoms in 18 pyridines and quinolines. The electronic and geometric features were calculated to describe the environments of the central carbon atom. The results provided by ANN method were better than that achieved by MLR.

Computer simulation on the collision-sticking dynamics of two colloidal particles in an optical trap

Collisions of a particle pair induced by optical tweezers have been employed to study colloidal stability. In order to deepen insights regarding the collision-sticking dynamics of a particle pair in the optical trap that were observed in experimental approaches at the particle level, the authors carry out a Brownian dynamics simulation. In the simulation, various contributing factors, including the Derjaguin-Landau-Verwey-Overbeek interaction of particles, hydrodynamic interactions, optical trapping forces on the two particles, and the Brownian motion, were all taken into account. The simulation reproduces the tendencies of the accumulated sticking probability during the trapping duration for the trapped particle pair described in our previous study and provides an explanation for why the two entangled particles in the trap experience two different statuses. (c) 2007 American Institute of Physics.

高能气动喷丸致纯铜细晶化的实验与模拟

高能气动喷丸是通过剧烈塑性变形产生细晶材料的方法之一.用纯铜作为实验材料在高能气动喷丸实验机上作喷丸实验,利用表面形貌仪、显微硬度仪以及电子背散射衍射方法对经喷丸处理的试样进行表面粗糙度、硬度及晶粒尺度的测量.结果表明,表面粗糙度随处理时间的增长呈指数衰减趋势;晶粒尺度细化了一个量级,由初始的25.48μm细化至2.52μm;且显微硬度由原来的0.58GPa增加到1.25GPa.量纲分析得到喷丸过程的5个无量纲参数,利用有限元模拟研究了无量纲参数的影响.自编制程序产生丸粒的随机碰撞并调用Ansys/ls-dyna模拟碰撞过程,并将模拟1000次碰撞的结果与相应的实验值进行了比较.

广义预测控制方法在网络遥操作机器人系统中的应用

Internet网络的时变时延及网络数据丢包严重影响了遥操作机器人系统的操作性能,甚至造成系统不稳定。为了解决这一问题,提出一种新的基于Internet的遥操作机器人系统控制结构。通过在主端对给定信息加入时间标签获得过去的系统回路时延,采用多元线性回归算法,预测下一时刻系统回路时延,然后在从端设计一个广义预测控制器控制远端机器人,从而改善时变时延对系统性能的影响。应用广义预测控制器产生的冗余控制信息,降低了网络数据丢包对系统的影响。最后根据预测控制稳定性定理,推导出系统的稳定性条件。仿真试验结果表明,该方法能有效解决时变时延以及网络数据丢包引起的性能下降问题。

Experimental Investigation and Numerical Simulation on the Effect of Fissure Water Pressure in Vertical Sliding Surface

This paper studies the effect of fissure water pressure in different fractures on the critical angle of landslide by laboratory investigation and numerical simulation in order to understand the mechanisms of fissure water pressure on landslide stability. Laboratory observations show that the effect of fissure water pressure on the critical angle of landslide is little when the distance between water-holding fracture and slope toe is three times greater than the depth of fissure water. These experimental results are also simulated by a three-dimensional face-to-face contact discrete element method. This method has included the fissure water pressure and can accurately calculate the critical angle of jointed slope when fissure water pressure in vertical sliding surface exists. Numerical results are in good agreement with experimental observations. It is revealed that the location of water-holding structural surface is important to landslide stability. The ratio of the distance between water-holding fissure and slope toe to the depth of fissure water is a key parameter to justify the effect of fissure water pressure on the critical angle of landslide.

Effect of Rock Mass Structure and Block Size on the Slope Stability-Physical Modeling and Discrete Element Simulation

This paper studies the stability of jointed rock slopes by using our improved three-dimensional discrete element methods (DEM) and physical modeling. Results show that the DEM can simulate all failure modes of rock slopes with different joint configurations. The stress in each rock block is not homogeneous and blocks rotate in failure development. Failure modes depend on the configuration of joints. Toppling failure is observed for the slope with straight joints and sliding failure is observed for the slope with staged joints. The DEM results are also compared with those of limit equilibrium method (LEM). Without considering the joints in rock masses, the LEM predicts much higher factor of safety than physical modeling and DEM. The failure mode and factor of safety predicted by the DEM are in good agreement with laboratory tests for any jointed rock slope.

Ab initio investigation of the elasticity and stability of aluminium

On the basis of the pseudopotential plane-wave (PP-PW) method in combination with the local density functional theory (LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111] directions, and the biaxial proportional extension along [010] and [001] for aluminium are obtained. During the uniaxial loading, certain general behaviours of the energy versus the stretch and the load versus the stretch are confirmed; in each case, there exist three special unstressed structures: f.c.c., b.c.c., and f.c.t. for [001]; f.c.c., s.c., and b.c.c. for [111]. Using stability criteria, we find that all of these states are unstable, and always occur together with shear instability, except the natural f.c.c. structure. A Pain transformation from the stable f.c.c. structure to the stable b.c.c. configuration cannot be obtained by uniaxial compression along any equivalent [001] and [111] direction. The tensile strengths are similar for the two directions. For the higher energy barrier of the [111] direction, the compressive strength is greater than that for the [001] direction. With increase in the ratio of the biaxial proportional extension, the stress and tensile strength increase; however, the critical strain does not change significantly. Our results add to the existing ab initio database for use in fitting and testing interatomic potentials.

Numerical Simulation and Experimental Investigation about Internal and External Flows

In this paper, TASCflow3D is used to solve inner and outer 3D viscous incompressible turbulent flow (R-e = 5.6 X 10(6)) around axisymmetric body with duct. The governing equation is a RANS equation with standard k-epsilon turbulence model. The discrete method used is a finite volume method based on the finite element approach. In this method, the description of geometry is very flexible and at the same time important conservative properties are retained. The multi-block and algebraic multi-grid techniques are used for the convergence acceleration. Agreement between experimental results and calculation is good. It indicates that this novel approach can be used to simulate complex flow such as the interaction between rotor and stator or propulsion systems containing tip clearance and cavitation.

Direct Numerical Simulation Of Hypersonic Boundary-Layer Transition Over A Blunt Cone

Direct numerical simulation of transition How over a blunt cone with a freestream Mach number of 6, Reynolds number of 10,000 based on the nose radius, and a 1-deg angle of attack is performed by using a seventh-order weighted essentially nonoscillatory scheme for the convection terms of the Navier-Stokes equations, together with an eighth-order central finite difference scheme for the viscous terms. The wall blow-and-suction perturbations, including random perturbation and multifrequency perturbation, are used to trigger the transition. The maximum amplitude of the wall-normal velocity disturbance is set to 1% of the freestream velocity. The obtained transition locations on the cone surface agree well with each other far both cases. Transition onset is located at about 500 times the nose radius in the leeward section and 750 times the nose radius in the windward section. The frequency spectrum of velocity and pressure fluctuations at different streamwise locations are analyzed and compared with the linear stability theory. The second-mode disturbance wave is deemed to be the dominating disturbance because the growth rate of the second mode is much higher than the first mode. The reason why transition in the leeward section occurs earlier than that in the windward section is analyzed. It is not because of higher local growth rate of disturbance waves in the leeward section, but because the growth start location of the dominating second-mode wave in the leeward section is much earlier than that in the windward section.

Investigation on a simulation model of floating half zone convection .2. Experiment

A simulation model of floating half zone with non-uniform temperature distribution at the upper rod and uniform temperature distribution at lower rod was discussed by numerical investigation in a previous paper. In the present paper, the experimental investigation of the simulation model is given generally. The results of the present model show that the temperature profile is quite different and the critical applied temperature difference is lower than the one of usual model with same geometrical parameters in most cases. The features of critical Marangoni number depending on the liquid bridge volume are also different from the ones of usual model.

Numerical investigation on a simulation model of floating zone convection

A simulation model with adiabatic condition at the upper rod and constant temperature at the lower rod is studied numerically in this paper. The temperature distribution in a simulation model is closer to the one in the half part of a floating full zone in comparison with the one in a usual floating half zone model with constant temperature at both rods, because the temperature distribution of a floating full zone is symmetric for the middle plane in a microgravity environment. The results of the simulation model show that the temperature profiles and the how patterns are different from those of the usual floating half zone model. Another type of half zone model, with a special non-uniform temperature distribution at the upper rod and constant temperature at the lower rod, has been suggested by recent experiments. The temperature boundary condition of the upper rod has a maximum value in the center and a lower value near the free surface. This modified simulation model is also simulated numerically in the present paper. Copyright (C)1996 Elsevier Science Ltd.

Numerical Simulation and Experimental Investigation about Internal and External Flows

In this paper, TASCflow3D is used to solve inner and outer 3D viscous incompressible turbulent flow (R-e = 5.6 X 10(6)) around axisymmetric body with duct. The governing equation is a RANS equation with standard k-epsilon turbulence model. The discrete method used is a finite volume method based on the finite element approach. In this method, the description of geometry is very flexible and at the same time important conservative properties are retained. The multi-block and algebraic multi-grid techniques are used for the convergence acceleration. Agreement between experimental results and calculation is good. It indicates that this novel approach can be used to simulate complex flow such as the interaction between rotor and stator or propulsion systems containing tip clearance and cavitation.

Direct numerical simulation of hypersonic boundary layer transition over a blunt cone with a small angle of attack

The direct numerical simulation of boundary layer transition over a 5° half-cone-angle blunt cone is performed. The free-stream Mach number is 6 and the angle of attack is 1°. Random wall blow-and-suction perturbations are used to trigger the transition. Different from the authors’ previous work [Li et al., AIAA J. 46, 2899(2008)], the whole boundary layer flow over the cone is simulated (while in the author’s previous work, only two 45° regions around the leeward and the windward sections are simulated). The transition location on the cone surface is determined through the rapid increase in skin fraction coefficient (Cf). The transition line on the cone surface shows a nonmonotonic curve and the transition is delayed in the range of 0° ≤ θ ≤ 30° (θ = 0° is the leeward section). The mechanism of the delayed transition is studied by using joint frequency spectrum analysis and linear stability theory (LST). It is shown that the growth rates of unstable waves of the second mode are suppressed in the range of 20° ≤ θ ≤ 30°, which leads to the delayed transition location. Very low frequency waves VLFWs� are found in the time series recorded just before the transition location, and the periodic times of VLFWs are about one order larger than those of ordinary Mack second mode waves. Band-pass filter is used to analyze the low frequency waves, and they are deemed as the effect of large scale nonlinear perturbations triggered by LST waves when they are strong enough.The direct numerical simulation of boundary layer transition over a 5° half-cone-angle blunt cone is performed. The free-stream Mach number is 6 and the angle of attack is 1°. Random wall blow-and-suction perturbations are used to trigger the transition. Different from the authors’ previous work [ Li et al., AIAA J. 46, 2899 (2008) ], the whole boundary layer flow over the cone is simulated (while in the author’s previous work, only two 45° regions around the leeward and the windward sections are simulated). The transition location on the cone surface is determined through the rapid increase in skin fraction coefficient (Cf). The transition line on the cone surface shows a nonmonotonic curve and the transition is delayed in the range of 20° ≤ θ ≤ 30° (θ = 0° is the leeward section). The mechanism of the delayed transition is studied by using joint frequency spectrum analysis and linear stability theory (LST). It is shown that the growth rates of unstable waves of the second mode are suppressed in the range of 20° ≤ θ ≤ 30°, which leads to the delayed transition location. Very low frequency waves (VLFWs) are found in the time series recorded just before the transition location, and the periodic times of VLFWs are about one order larger than those of ordinary Mack second mode waves. Band-pass filter is used to analyze the low frequency waves, and they are deemed as the effect of large scale nonlinear perturbations triggered by LST waves when they are strong enough.

Investigation of noncollinear QPM optical parametric amplification based on periodically poled KTP

The properties of noncollinear optical parametric amplification based on quasi-phase matching of periodically poled KTP are investigated theoretically. Our numerical simulation focuses on the gain spectrum of dependence upon noncollinear angle, crystal temperature and crystal angle. At the optimal noncollinear angle and grating period with fixed temperature, there exists a broadest gain bandwidth about 130 nm at signal wavelength of 800 nm. The deviation from optimal noncollinear angle can be compensated by accurately tuning the crystal angle or temperature with a fixed grating period for phase matching. (c) 2004 Elsevier B.V. All rights reserved.

Investigation on thermal stability of TiO2 films for application at high temperature

The thermal stability of electron beam deposited TiO2 monolayers and TiO2/SiO2 high reflectors (HR) during 300 to 1100 degrees C annealing is studied. It is found that the optical loss of film increases with the increase in annealing temperature, due to the phase change, crystallisation and deoxidising of film. Scattering loss dominates the optical property degradation of film below 900 degrees C, while the absorption is another factor at 1100 degrees C. The increase in refractive index and decrease in physical thickness of TiO2 layer shift the spectra of HR above 900 degrees C. The possible crack mechanism on the surface of HR during annealing is discussed. Guidance for application on high temperature stable optical coatings is given.