Monte Carlo simulation of gas phase polymerization of 1,3‐butadiene. Part II: Kinetics optimization and confirmation

Studies on the deactivations and initiations of gas phase polymerizations of 1,3‐butadiene have been achieved by Monte Carlo simulation. Initiation and deactivation control the reaction before and after the peak of the polymerization rate, respectively. The influence of polymerization temperature has been studied. Monte Carlo modeling of polymerization kinetics and mechanism was confirmed by the agreement of experimental data and simulation results of polymerizations run with a temporary evacuation of monomer. The balance of catalysts and active chains is established by both initiation and chain transfer reactions with cocatalyst, which causes a ‘pseudo‐stability’ stage. © 2003 Society of Chemical Industry     

L－B膜修饰电极循环伏安行为模拟──（Ⅰ）电荷转移速度常数对循环伏安性能的影响

本文用计算机数字模拟方法研究了电活性分子多层Ｚ型Ｌ－Ｂ膜修饰电极的循环伏安行为。计算了电极与修饰Ｌ－Ｂ膜分子第一层之间的电荷转移速度常数Ｋ_ｏ，Ｌ－Ｂ膜分子层间的电荷转移速度常数ｋ_ｉ；对峰电位差△Ｅ_ｐ及阳极峰面积Ｑ的影响，以及在不同条件下各层分子的氧化态分数随扫描时间的变化。为研究和设计电活性分子修饰电极的实际体系提供了大量数据和信息。     

Numerical simulation of typical contact situations of brake friction materials

In the paper, a model typical for contact situations of automotive brakes is established based on the method of movable cellular automata. The processes taking place at local contacts in an automotive brake system are analysed. Based on microscopic and micro-analytical observations, the following contact situations were simulated: (i) a couple of ferritic steel against pearlitic steel, both covered by an oxide layer mixed with graphite nanoparticles and (ii) the same situation but without oxide layers. The results of calculated mean coefficients of friction of the oxide-on-oxide contact correspond well to expected values for a real braking system, whereas steel-on-steel contact are twice as high. This allows one to make some conclusions; for example, oxide formation will take place more quickly than friction layer elimination, and finally this is responsible for the stabilisation of the coefficient of friction.     

Simulation of Strength Distribution in Ground Ceramics by Incorporating Residual Stress Effect

Strength of ground ceramics may be affected by residual stress as well as surface flaws induced by grinding. Strength prediction for ground ceramics is convenient for mechanical design of ceramic components. In this article, a numerical procedure based on fracture mechanics was proposed to estimate strength distribution of ground ceramics by considering grinding-induced residual stress. Bending strength and residual stress of ground ceramics were measured for three grinding-conditions. By comparison of simulated results with experimental ones, it was revealed that strength characteristics in experiments were well simulated by using the proposed procedure.     

The Difference in Turbulent Diffusion between the Active and Passive Scalars in a Thermally Stably Stratified Medium

The difference in the turbulent diffusion between the active (heat) and passive (mass) scalars in a thermally stably stratified medium is investigated. The axisymmetric problem is treated on the formation of a turbulent circulation flow above a heated disk and on the turbulent diffusion of a passive scalar (impurity) from a continuous surface source in a stably stratified medium. The results indicate that the thermal stratification causes appreciable differences in the coefficients of turbulent transfer between the active (heat) and passive (mass) scalars. This means that the assumption of the identity of the coefficient of turbulent diffusion of heat and mass, employed in conventional models of turbulence, produces significant errors in estimating the heat and mass transfer in a thermally stably stratified medium.     

Numerical solution for shape optimization of an impactor penetrating into a semi-infinite target

The shape of the impactor with the maximum depth of penetration (DOP) for a given impact velocity is found using a numerical procedure for solving a corresponding non-classical variational problem. It is shown that the optimum shape in a general case is close to a blunt cone. The variation of the optimal shape of the impactor and the dependence of the DOP vs. the initial (impact) velocity and friction coefficient is studied. The analysis is performed also for optimal conical impactors.     

短模型上的明渠非恒定流试验

水工整体模型试验中,明渠非恒定流至今大多被简化为恒定流,而效果有时并不理想。本文指出,只要设置固定式曲线尾门,并有必要的动态量测设备,便可模拟原型非恒定流;即使模型偏短,也能得出比恒定流试验更接近原型的成果。在同一模型上,既做恒定流试验,又进行必要的非恒定流试验,二者相辅相成,必将有助于试验水平的提高。作为例证,本文介绍了泄洪调度导致航道水面波动的一项试验成果,并以岩基冲刷、通航水流条件、围堰过水、河床冲淤等研究课题为例,讨论了采用“短模型非恒定流试验方式”的必要性与可行性。     

Comparison of Displacement and Mixing Diffusers

In order to cumpare the peformance of different supply diffuers of ventilation air, the airflow passern, temperature stratifiation and contaminant dispersion in a furnitured office ventilated by three kinds of air diffuer were numerically investigated. The air diffuers studied in this paper are a quarter-cylinder displacement diffuer on the floor and mixing diffuers (linear and vortex diffuers) on the ceiling. The heat sources in the of-fice are considered to be 50% convective and 50% radiative. The k-? two-equatwn model of turbulence is employed to predict the turbulent diffusion. The results show that the displacement diffuser provides a rather uniform flow field with low velocify in most areas, and the vertical temperature difference from floor to ceiling is as high as 6 K. With the linear diffuser, the air velociry is high, and the temperature is uniform both horizontally and vertically. The air velocity generated by the vortex diffuser is moderate. The distributions of the temperature and the contaminant are rather uniform.     

Structure and dynamics of dipolar fluids under strong shear

Molecular dynamical simulation has been carried out to investigate the structure and dynamics of a dipolar fluid under strong shear. Dipolar fluid consists of polarizable particles, which have an induced dipole moment in the applied field direction. Shear stress is perpendicular to the field direction. When shear stress is small, the flow has a flowing-chain structure. If shear stress increases to pass a critical value, flowing-chain structure changes to flowing layer structure. Each layer is parallel to the flow direction and shear direction. Within one layer, particles form strings in the flow direction.