Simulation Study of Aggregate Morphologies Formed by ABC Linear Triblock Copolymers in a Selective Solvent Through the Self-Consistent Field Theory

The effect of the hydrophobic properties of blocks B and C on the aggregate morphologies formed by ABC linear triblock copolymers in selective solvent was studied through the self-consistent field theory. Five typical micelles, such as core-shell-corona, hamburger-like, segmented-wormlike, were obtained by changing the hydrophobic properties of blocks B and C. The simulation results indicate that the shape and size of micelle are basically controlled by the hydrophobic degree of the middle block B, whereas the type of micelle is mainly determined by the hydrophobic degree of the end block C.

Influence of molecular topology on the static and dynamic properties of single polymer chain in solution

The influence of molecular topology on the structural and dynamic properties of polymer chain in solution with ring structure, three-arm branched structure, and linear structure are studied by molecular dynamics simulation. At the same degree of polymerization (N), the ring-shaped chain possesses the smallest size and largest diffusion coefficient. With increasing N, the difference of the radii of gyration between the three types of polymer chains increases, whereas the difference of the diffusion coefficients among them decreases. However, the influence of the molecular topology on the static and the dynamic scaling exponents is small. The static scaling exponents decrease slightly, and the dynamic scaling exponents increase slightly, when the topology of the polymer chain is changed from linear to ring-shaped or three-arm branched architecture. The dynamics of these three types of polymer chain in solution is Zimm-like according to the dynamic scaling exponents and the dynamic structure factors.

基于解耦控制的SCARA机器人轨迹跟踪控制器设计

SCARA型机器人的控制问题由于其动力学模型中没有重力矩项的作用而得以简化,由于在实际应用中经常要求其高速运动,则对具有强耦合的哥氏力与向心力的控制就成为制约其系统性能的重要问题。提出通过线性变换对机器人系统解耦,将高阶系统转化为解耦的低阶系统进行控制的方法,并且应用极点配置对解耦的系统求解机器人控制器。该方法无需测量关节速度和加速度,只需要测量关节位置信号。所提出的控制器既能保证闭环系统全局渐进稳定,又能通过对线性化系统闭环极点的配置来获得期望的闭环系统响应性能。仿真实验证明了所提出的控制器设计方法的可行性。

蛇形机器人行波运动的研究

对蛇形机器人的行波运动机理进行了研究,基于Serpenoid曲线建立了蛇形机器人行波运动的形状控制模型、运动学模型、机构动力学模型及环境动力学模型,给出了求解过程。仿真结果表明:在行波运动中,各关节输入力矩大小呈周期变化,且随其与蛇体重心距离的增加而减小。蛇体中心关节的最大输入力矩为蛇形机器人所需最大输入力矩。对称关节输入力矩幅值变化规律相同,但相差不同;运动初始弯角保持不变,关节输入力矩随着环境摩擦因数的增加而增加。环境摩擦因数保持不变,关节输入力矩随着初始弯角的增加而减小。

基于运动速度的机器人学习控制

为了使机器人跟踪给定的期望轨线，提出了一种新的基于机器人运动重复性的学习控制法．在这种方法中机器人通过重复试验得到期望运动，这种控制法的优点：一是对于在期望运动附近非线性机器人动力学的近似表达式的线性时变机械系统产生期望运动的输入力矩可不由估计机器人动力学的物理参数形成；二是可以适当的选择位置、速度和加速度反馈增益矩阵，从而加快误差收敛速度；三是加入了加速度反馈，减少了速度反馈，减少了重复试验的次数．这是因为在每次试验的初始时刻不存在位置和速度误差，但存在加速度误差．另外，这种控制法的有效性通过ＰＵＭＡ５６２机器人的前三个关节的计算机仿真结果得到验证。

工业机器人的小脑模型控制

本文为动力学控制工业机器人提出了一种综合学习算法,这种学习算法可将以前所学的信息用于新的控制输入.这种控制方法不需要事先知道机器人动力学,它易于应用于特殊的控制问题或修改以适应实际系统中的变化,控制方法在时间上是有效的,且很适合于定点实现.学习控制算法的有效性通过4自由度的直接驱动机器人前两个关节在重复运动中的计算机仿真实验得到了验证.

高温高压下H2O-CH4体系PVTx性质的分子动力学模拟研究

Geological fluids are important components in the earth system. To study thephysical chemistry properties and the evolution of fluid system turns out to be one of the most challenging issues in geosciences. Besides the conventional experimental approaches and theoretical or semi-theoretical modeling, molecular level computer simulation(MLCS) emerges as an alternative tool to quantificationally study the physico-chemical properties of fluid under extreme conditions in order to find out the characteristics and interaction of geological fluids in and around earth. Based on our previous study of the intermolecular potential for pure H2O and thestrict evaluation of the competitive potential models for pure CH4 and the ab initio fitting potential surface across H2O-CH4 molecules in this study, we carried out more than two thousand molecular dynamics simulations for the PVTx properties of pure CH4 and the H2O-CH4 mixtures. Comparison of 1941 simulations with experimental PVT data for pure CH4 shows an average deviation of 0.96% and a maximum deviation of 2.82%. The comparison of the results of 519 simulations of the mixtures with the experimental measurements reveals that the PVTx properties of the H2O-CH4 mixtures generally agree with the extensive experimental data with an average deviation of 0.83% and 4% in maximum, which is equivalent to the experimental uncertainty. Moreover, the maximum deviation between the experimental data and the simulation results decreases to about 2% as temperature and pressure increase,indicating that the high accuracy of the simulation is well retained in the high temperature and pressure region. After the validation of the simulation method and the intermolecular potential models, we systematically simulated the PVTx properties of this binary system from 673 K and 0.05 GPa to 2573 K and 10 GPa. In order to integrate all the simulation results and the experimental data for the calculation of thermodynamic properties, an equation of state (EOS) is developed for the H2O-CH4 system covering 673 to 2573 K and 0.01 to 10 GPa. Isochores for compositions < 4 mol% CH4 up to 773 K and 600 MPa are also determined in this thesis.

分子水平上研究地质流体的物理化学性质

Geological fluids exist in every geosphere of the Earth and play important roles in many processes of material transformations, energetic interchanges and geochemical interactions. To study the physicochemical properties and geochemical behaviors of geological fluids turn Girt to be one of the challenging issues in geosciences. Compared with conventional approaches of experiments and semi-theoretical modeling, computer simulation on molecular level shows its advantages on quantitative predictions of the physicochemical properties of geological fluids under extreme conditions and emerges as a promising approach to find the characteristics of geological fluids and their interactions in different geospheres of the Earth interior.This dissertation systematically discusses the physicochemical properties of typical geological fluids with state-of-the-art computer simulation techniques. The main results can be summarized as follows: (1) The experimental phase behaviors of the systems CH4-C2H6 and. CO2 have been successfully reproduced with Monte Carlo simulations. (2) Through comprehensive isothermal-isobaric molecular dynamics simulations, the PVT data of water hia^e been extended beyond experimental range to about 2000 K and 20 GPa and an improved equation of state for water has been established. (3) Based on extensive computer simulations, am optimized molecular potential for carbon dioxide have been proposed, this model is expected to predict different properties of carbon dioxide (volumetric properties, phase equilibria, heat of vaporization, structural and dynamical properties) with improved accuracies. (4) On the basis of the above researches of the end-members, a set of parameters for unlike interactions has been proposed by non-linear fitting to the ab initio potential surface of CO2-H2O and is superior to the common used mixing rule and the results of prior workers vs/Ith remarkable accuracies, then a number of simulations of the mixture have been carried out to generate data under high temperatures and pressures as an important complement to the limited experiments. (5) With molecular dynamics simulations, various structural, dynamical and thermodynamical properties of ionic solvations and associations have been oomprehensively analyzed, these results not only agree well with experimental data and first principle calculation results, but also reveal some new insights into the microscopic ionic solvation and association processes.

Damage analysis of tetragonal perovskite structure ceramics implicated by asymptotic field solutions and boundary conditions

Cracking of ceramics with tetragonal perovskite grain structure is known to appear at different sites and scale level. The multiscale character of damage depends on the combined effects of electromechanical coupling, prevailing physical parameters and boundary conditions. These detail features are exhibited by application of the energy density criterion with judicious use of the mode I asymptotic and full field solution in the range of r/a = 10(-4) to 10(-2) where r and a are, respectively, the distance to the crack tip and half crack length. Very close to the stationary crack tip, bifurcation is predicted resembling the dislocation emission behavior invoked in the molecular dynamics model. At the macroscopic scale, crack growth is predicted to occur straight ahead with two yield zones to the sides. A multiscale feature of crack tip damage is provided for the first time. Numerical values of the relative distances and bifurcation angles are reported for the PZT-4 ceramic subjected to different electric field to applied stress ratio and boundary conditions that consist of the specification of electric field/mechanical stress, electric displacement/mechanical strain, and mixed conditions. To be emphasized is that the multiscale character of damage in piezoceramics does not appear in general. It occurs only for specific combinations of the external and internal field parameters, elastic/piezoelectric/dielectric constants and specified boundary conditions. (C) 2002 Published by Elsevier Science Ltd.

Proper orthogonal decomposition of oscillatory Marangoni flow in half-zone liquid bridges of low-Pr fluids

Proper orthogonal decomposition (POD) using method of snapshots was performed on three different types of oscillatory Marangoni flows in half-zone liquid bridges of low-Pr fluid (Pr = 0.01). For each oscillation type, a series of characteristic modes (eigenfunctions) have been extracted from the velocity and temperature disturbances, and the POD provided spatial structures of the eigenfunctions, their oscillation frequencies, amplitudes, and phase shifts between them. The present analyses revealed the common features of the characteristic modes for different oscillation modes: four major velocity eigenfunctions captured more than 99% of the velocity fluctuation energy form two pairs, one of which is the most energetic. Different from the velocity disturbance, one of the major temperature eigenfunctions makes the dominant contribution to the temperature fluctuation energy. On the other hand, within the most energetic velocity eigenfuction pair, the two eigenfunctions have similar spatial structures and were tightly coupled to oscillate with the same frequency, and it was determined that the spatial structures and phase shifts of the eigenfunctions produced the different oscillatory disturbances. The interaction of other major modes only enriches the secondary spatio-temporal structures of the oscillatory disturbances. Moreover, the present analyses imply that the oscillatory disturbance, which is hydrodynamic in nature, primarily originates from the interior of the liquid bridge. (C) 2007 Elsevier B.V. All rights reserved.

A dynamic coupling model for hybrid atomistic-continuum computations

A dynamic coupling model is developed for a hybrid atomistic-continuum computation in micro- and nano-fluidics. In the hybrid atomistic-continuum computation, a molecular dynamics (MD) simulation is utilized in one region where the continuum assumption breaks down and the Navier-Stokes (NS) equations are used in another region where the continuum assumption holds. In the overlapping part of these two regions, a constrained particle dynamics is needed to couple the MD simulation and the NS equations. The currently existing coupling models for the constrained particle dynamics have a coupling parameter, which has to be empirically determined. In the present work, a novel dynamic coupling model is introduced where the coupling parameter can be calculated as the computation progresses rather than inputing a priori. The dynamic coupling model is based on the momentum constraint and exhibits a correct relaxation rate. The results from the hybrid simulation on the Couette flow and the Stokes flow are in good agreement with the data from the full MD simulation and the solutions of the NS equations, respectively. (c) 2007 Elsevier Ltd. All rights reserved.

Crack tip behavior and crack-propagation in ductile materials

Dilatational plastic equations, which can include the effects of ductile damage, are derived based on the equivalency in expressions for dissipated plastic work. Void damage developed internally at the large-strain stage is represented by an effective continuum being strain-softened and plastically dilated. Accumulation of this local damage leads to progressive failure in materials. With regard to this microstructural background, the constitutive parameters included for characterizing material behaviour have the sense of internal variables. They are not able to be determined explicitly by macroscopic testing but rather through computer simulation of experimental curves and data. Application of this constitutive model to mode-I cracking examples demonstrates that a huge strain concentration accompanied by a substantial drop of stress does occur near the crack tip. Eventually, crack propagation is simulated by using finite elements in computations. Two numerical examples show good accordance with experimental data. The whole procedure of study serves as a justification of the constitutive formulation proposed in the text.

Generation of periodic ultrashort electron bunches and strongly asymmetric ion Coulomb explosion in nanometer foils interacting with ultra-intense laser pulse

The interaction of a linearly polarized intense laser pulse with an ultrathin nanometer plasma layer is investigated to understand the physics of the ion acceleration. It is shown by the computer simulation that the plasma response to the laser pulse comprises two steps. First, due to the vxB effect, electrons in the plasma layer are extracted and periodic ultrashort relativistic electron bunches are generated every half of a laser period. Second, strongly asymmetric Coulomb explosion of ions in the foil occurs due to the strong electrostatic charge separation, once the foil is burnt through. Followed by the laser accelerated electron bunch, the ion expansion in the forward direction occurs along the laser beam that is much stronger as compared to the backward direction. (c) 2008 American Institute of Physics.

Attosecond X-ray pulse obtained from linear Thomson scattering

Linear Thomson scattering by a relativistic electron of a short pulse laser has been investigated by computer simulation. Under a laser field with a pulse of 33.3-fs full-width at half-maximum, and the initial energy of an electron of gamma(0) = 10, the motion of the electron is relativistic and generates an ultrashort radiation of 76-as with a photon wave length of 2.5-nm in the backward scattering. The radiation under a high relativistic energy electron has better characteristic than under a low relativistic energy electron in terms of the pulse width and the angular distribution. (c) 2005 Elsevier GrnbH. All rights reserved.

Phase unwrapping based on branch cut placing and reliability ordering

A new 2-D quality-guided phase-unwrapping algorithm, based on the placement of the branch cuts, is presented. Its framework consists of branch cut placing guided by an original quality map and reliability ordering performed on a final quality map. To improve the noise immunity of the new algorithm, a new quality map, which is used as the original quality map to guide the placement of the branch cuts, is proposed. After a complete description of the algorithm and the quality map, several wrapped images are used to examine the effectiveness of the algorithm. Computer simulation and experimental results make it clear that the proposed algorithm works effectively even when a wrapped phase map contains error sources, such as phase discontinuities, noise, and undersampling. (c) 2005 Society of Photo-Optical Instrumentation Engineers.