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。     

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.     

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.     

Geothermal reservoir simulation

This paper is intended to be a state of the art review of geothermal reservoir simulation. Its recent application to the modelling of real geothermal reservoirs is described and put in the context of an emerging general approach to reservoir modelling. The use of computer simulation for geothermal well test analysis is described. One of the main recent uses of reservoir simulators has been for conducting numerical experiments aimed at improving the understanding of geothermal reservoir physics. Such studies on fractured reservoirs, the thermal structure of reservoirs and the effects of non-condensable gases and dissolved salts are outlined.     

Monte Carlo simulation of hydrogen absorption in palladium and palladium–silver alloys

A modified Monte Carlo (MC) simulation was performed to investigate the hydrogen absorption behavior in Pd and Pd–Ag alloys of the composition Pd_xAg_1−x (x=0.7–0.8) under H₂ pressure (0.1 MPa) at different temperatures. The present method employed can consider the dissociative adsorption of hydrogen molecule and the subsequent absorption of hydrogen atom by formalizing the relationship between the pressure of hydrogen molecule and hydrogen atom. The potential parameters were determined to reproduce the solution enthalpy of hydrogen in pure metals. The results are in good agreement with experimental findings as well as previous theoretical studies. We confirmed that our method is useful to simulate the absorption of hydrogen in metals and alloys.     

铝型材推弯工艺

通过铝型材圆环的推弯实验,研究了推弯工艺原理、变形过程,结合有限元模拟得到了和实验结果相吻合的型材厚度分布、成形零件卸载回弹后的曲率半径及型材截面畸变.结果表明:推弯零件曲率及截面畸变一致性高,成形模具结构简单且便于调整,数值模拟可以用于推弯工艺的优化分析.     

集群系统与公用网互连的仿真模型和模拟算法

在讨论ＭＰＴ１３２７信令的集群移动通信系统与国内Ｎｏ．７信令的ＰＳＴＮ网间互连，帝现两种信令配合中，研究了集群系统的仿真模型和模拟算法，同时模拟出整个集群系统的工作情况，运行结果证实了所提方案的可行性与准确性。