A comprehensive Monte Carlo simulation of styrene atom transfer radical polymerization

<正>An optimized and high-performance Monte Carlo simulation is developed to take thorough account of four different cases of termination in styrene ATRP.According to the simulation results,the bimolecular termination rate constant sharply drops throughout the polymerization when either chain-length dependency of termination rate constant,gel effect,or both together is applied to the simulation.In addition,as expected,the initiator is quickly decomposed at the early stages of the polymerization.The concentration of the catalyst in lower oxidation state decreases at first and then plateaus at higher conversion;furthermore,the steady concentration of M_t~nY/L in the polymerization is the highest when the chain-length-dependent diffusion-controlled termination rate constant is employed in the simulation.The rates of deactivation and chain end degradation reactions are also smaller in this case.Therefore,the fraction of dormant chains is higher throughout the reaction and consequently the portion of dead polymers decreases.Besides,molecular weight increases linearly with conversion;however,when neither gel effect nor chain-length dependency of termination rate constant is considered,the molecular weight deviates from linearity at the end of the reaction.The peak of chain length distribution shifts toward higher molecular weight too during the reaction.Finally,the molecular weight distribution broadens at higher conversion;however, the chain length distribution of polymers produced under conditions of applying chain-length-dependent diffusion-controlled termination rate constant is narrower.     

聚乙二醇双丙烯酸酯在超临界二氧化碳中的光聚合研究

探索了聚乙二醇双丙烯酸酯在超临界二氧化碳中发生光聚合反应制备聚合物颗粒的过程.方法为向充满超临界二氧化碳的高压反应釜中,同时喷射二氧化碳与聚乙二醇双丙烯酸酯及光引发剂的溶液,溶液与二氧化碳形成均匀的喷雾并进一步通过反溶剂作用与超临界二氧化碳形成分散体系,当同步进行紫外光照射时,单体可以在超临界二氧化碳中发生光聚合.结果证明此方法是可行的,得到了聚合物微颗粒.研究了不同溶剂及反应原料用量对产物粒径分布的影响.采用不同溶剂,将改变反应原料及产物在超临界二氧化碳中的溶解度,进而改变产物的粒径分布;反应原料用量增加,其在超临界二氧化碳中的溶解度减小,导致产物粒径分布较宽。     

核壳结构Ziegler-Natta复合催化剂的制备及其乙烯聚合

采用溶胶-凝胶法,将聚(苯乙烯-co-丙烯酸)(PSA)膜材料和氯化镁的复合物包覆在以硅胶为载体的TiCl3催化剂上,负载TiCl4后制得Ziegler-Natta复合催化剂.采用红外光谱、激光粒度仪和扫描电镜对催化剂进行了表征,结果表明该复合催化剂呈核壳结构.同时,考察了复合催化剂中膜的厚度和反应中的氢气含量对催化剂的聚合活性和聚乙烯性能的影响,实验发现,膜厚约为3μm的核壳结构复合催化剂活性良好,其具有带诱导期的平稳型动力学曲线;膜厚1.5μm的复合催化剂的活性接近于实验所用的以硅胶为载体的TiCl3催化剂,且其具有相似的衰减型动力学曲线.研究同时表明,不同的膜厚能够调节复合催化剂的氢调性能及所得聚乙烯的分子量分布.     

不等缝宽多缝的夫琅禾费衍射及计算机模拟

基于复数法、积分法和矢量法研究不等间距多缝的夫琅禾费衍射的振幅和光强分布.应用Matlab软件进行数值模拟得到衍射图样,分析衍射图样.衍射振幅的推导方法和计算机模拟方法对于研究干涉、衍射等有一定的实际意义和指导意义.     

偏微分方程求解的一种新颖方法-格子Boltzmann模型

介绍了一种偏微分方程求解的一种新颖方法格子Boltzmann模型,详细分析了它的基本理论和基本原理.并通过不可压Navier-Stokes方程组和二维含源项扩散方程的数值模拟计算实例,说明格子Boltzmann方法的有效性,展示了广阔的应用前景,为今后更深入的研究和广泛应用提供参考.     

均匀分布参数的无偏估计及其分布

讨论了均匀分布未知参数无偏估计量的分布密度,利用无偏估计量构造出一些新的样本函数,并且利用给出的样本函数推导出了未知参数的置信区间.所得到结果改善了现有的估计,易于计算.     

剖析马氏链平稳分布的讲解——谈《应用随机过程》教学

通过平稳分布在Google搜索技术中的应用角度讲解马氏链的平稳分布的概念,并在此基础上对应用随机过程的教学做了粗浅的探讨.     

Third order residual distribution schemes for the Navier–Stokes equations

We construct a third order multidimensional upwind residual distribution scheme for the system of the Navier–Stokes equations. The underlying approximation is obtained using standard P² Lagrange finite elements. To discretise the inviscid component of the equations, each element is divided in sub-elements over which we compute a high order residual defined as the integral of the inviscid fluxes on the boundary of the sub-element. The residuals are distributed to the nodes of each sub-element in a multi-dimensional upwind way. To obtain a discretisation of the viscous terms consistent with this multi-dimensional upwind approach, we make use of a Petrov–Galerkin analogy. The analogy allows to find a family of test functions which can be used to obtain a weak approximation of the viscous terms. The performance of this high-order method is tested on flows with high and low Reynolds number.     

Phonon energy in an anharmonic quasi-one-dimensional solid

For the first time, the phonon energy per unit volume in a large anharmonic quasi-one-dimensional solid is determined by considering all polarizations of the various modes of phonon propagation and by assuming the solid as a lattice of atoms behaving as the Morse oscillators. In this context the equilibrium phonon occupation number, which is given by the Bose distribution, replaces formally the vibrational quantum number into the expression for the Morse-oscillator energy. In addition, the quasi-harmonic solid is discussed within the above framework so that the phonon energy per unit volume is calculated for a large quasi-harmonic and quasi-one-dimensional solid.     

Capacity for non-Kolmogorov turbulent optical links with beam wander and pointing errors

The performance of optical wireless communication links depends strongly on the atmospheric conditions and the parameters of the link such as the propagation distance, the operation wavelength, jitter variance, attenuation coefficient and effective beam spot radius at the receiver. The analytical expression for the evaluation of the average capacity of optical wireless communication systems is derived, using the gamma-gamma distribution in the non-Kolmogorov atmosphere turbulence. The impact of atmospheric attenuation, beam wander and pointing errors on the average of the optical wireless communication link is investigated. It is shown that the capacity has a fluctuation curve, when power law α increases, and the power law α of minimum point in fluctuation curve is bigger as the non-Kolmogorov turbulence strength is stronger.