Simulations of the mobile phase of polyethylene

Results are presented from atomistic molecular dynamics simulations of the mobile pseudo-hexagonal phase of polyethylene, which occurs under conditions of elevated pressure and temperature. Three different types of model are considered, all of which employ periodic boundary conditions. The first model consists of n-alkane sequences (48×-C₂₄H₄₈-) that are bonded across the simulation box boundaries to produce chains that are effectively infinite in extent. On heating, at high pressure, this system displays a rotator phase, in which the chains retain an all-trans conformation, and rotate as semi-rigid units. A second model, consisting of finite n-alkanes (48×C₂₄H₅₀) displays the same behaviour at low temperatures, but at high temperature and pressure forms a conformationally disordered rotator phase, characterised by a large proportion of gauche defects and a significant lattice expansion. The final model considered contains long n-alkanes (24×C₁₀₂H₂₀₆) which contain jog defects and each pass twice through the simulation box. This model forms a conformationally disordered rotator phase at high temperature and ambient pressure. The behaviour of the three models, in terms of the variations in chain conformation and rotational and translational dynamics, are compared. The conformationally disordered phases provide useful representations of the experimentally observed mobile phase.     

A comparative study of numerical solutions to non-linear discrete crack modelling of concrete beams involving sharp snap-back

Numerical problems are often encountered in modelling crack propagation in concrete beams using non-linear finite element (FE) analysis, especially when sharp snap-back behaviour in load-displacement relations occurs. This paper firstly identifies 16 arc-length control based numerical strategies based on extensive literature review. They are then used to carefully model the structural behaviour of a four-point single notched shear beam using discrete crack modelling approach in which cracks are represented by interface elements with bilinear softening constitutive laws. Based on extensive FE analyses, detailed comparisons of the merits and demerits of these numerical algorithms are then made. The results indicate that the effectiveness and efficiency of different algorithms may vary considerably from one to another, with the local arc-length based procedures in conjunction with tangential stiffness strategy and reversible unloading model being the most robust.     

Visual evaluation at scale of threshold to suprathreshold color difference

Visual evaluation experiments of color discrimination threshold and suprathreshold color‐difference comparison were carried out using CRT colors based on the psychophysical methods of interleaved staircase and constant stimuli, respectively. A large set of experimental data was generated ranged from threshold to large suprathreshold color difference at the five CIE color centers. The visual data were analyzed in detail for every observer at each visual scale to show the effect of color‐difference magnitude on the observer precision. The chromaticity ellipses from this study were compared with four previous published data, of CRT colors by Cui and Luo, and of surface colors by RIT‐DuPont, Cheung and Rigg, and Guan and Luo, to report the reproducibility of this kind of experiment using CRT colors and the variations between CRT and surface data, respectively. The present threshold data were also compared against the different suprathreshold data to show the effect of color‐difference scales. The visual results were further used to test the three advance color‐difference formulae, CMC, CIE94, and CIEDE2000, together with the basic CIELAB equation. In their original forms or with optimized K_L values, the CIEDE2000 outperformed others, followed by CMC, and with the CIELAB and CIE94 the poorest for predicting the combined dataset of all color centers in the present study. © 2005 Wiley Periodicals, Inc. Col Res Appl, 30, 198–208, 2005; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/col.20106     

基于Multisim8的压控振荡电路仿真分析

介绍了Multisim8的仿真功能的特点，并通过实例说明了用Multisim8进行仿真分析的具体方法，简单介绍了如何设置参数和进行仿真操作。     

电容传感器在使用中存在的几个问题及处理方法

随着电容测量技术的迅速发展，电容传感器在非电量测量和自动检测中得到广泛应用，但它在使用过程中也存在一些问题，针对在使用电容传感器过程中存在的几个问题，从电容传感器的原理和工作过程两个方面进行了讨论，并提出行之有效的处理方法。     

基于事例学习的建筑结构的虚拟实现

提出基于事例学习的目标规划问题,并进一步研究了建模思想的可行性和建模方法的可操作性。利用知识工程、机器学习理论,人工智能技术来存贮和运用专家的经验,实现了在虚拟环境中建筑结构设计、施工,设备的仿真试验,并可对初学者或尚无经验的设计、施工者进行培训学习。该项研究为目标规划问题开辟了基于事例学习的模型生成途径。     

Effect of ionic content,solid content,degree of neutralization,and chain extension on aqueous polyurethane dispersions prepared by prepolymer method

There are many variables in the preparation of aqueous polyurethane (PU) dispersions. Carboxylic acid content, solid content, degree of pre/postneutralization of the carboxylic acids, and chain extension all impact dispersion particle size, viscosity, pH, molecular weights, and glass transition temperature. This study evaluated the impact of these variables on a given PU dispersion formulation prepared from isophorone diisocyanate, an aliphatic polyester polyol, dimethylol propionic acid, and hexamethylene diamine with triethyl amine as the neutralizing base and N‐methyl pyrrolidone as the cosolvent. Changes in carboxylic acid content, degree of preneutralization, and chain extension were found to have the expected impacts on dispersions properties. Increased ionic content in the dispersion step led to lower particle size and higher viscosity, increased chain extension with its concurrent increase in molecular improved subsequent film properties. Surprising results were obtained by varying the amount of postneutralization and from increased solids content at the time of dispersion. Unexpectedly, both of these variations led to much higher dispersion viscosities and particle size in solution. To have these changes take place, it is theorized that there is a major change in solution morphology caused by these modifications. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci 98: 2514–2520, 2005     

Specific interactions in blends containing Chitosan and functionalized polymers. Molecular dynamics simulations

Chitosan (CS)/poly(vinyl alcohol) (PVA) and Chitosan/poly(2-hydroxyethyl methacrylate) (P2HEM) blends have been studied through molecular dynamic simulations. In a previous work it was found miscibility between these polymers and it was attributed to hydrogen bonding formation. However, the experimental information obtained was not enough to know which of the interacting groups of Chitosan, i.e. -CH₂OH or -NH₂, are responsible of the interaction. Therefore, we have performed molecular dynamics simulation runs of 1 ns in order to calculate radial distribution functions (RDF) for the groups tentatively involved in the interaction. The results are correlated with our previous experimental data. This way, we have obtained a more precise conclusive information about the interactions involved as function of the blends composition. For low compositions of PVA and P2HEM the interaction is predominantly with the hydroxymethyl groups of CS while as the composition of PVA and P2HEM increases, the interaction with the amine groups increases.     

基于Protel DXP的电路仿真设计

Protel DXP是集所有设计工具于一身的电子设计自动化(EDA)软件.文中运用其内嵌的仿真器叙述了分压式偏置电路放大器的仿真设计过程,设计过程简单、方便.在电子线路理论教学过程中引入电路设计仿真环节在不同情况下对电路进行实时分析,不仅可以提高学生的学习兴趣,而且能够在较短时间内加深学生对理论知识的理解;在工程设计过程中利用仿真工具对电路进行即时测试,可以缩短设计周期,提高设计效率.     

探讨电石法PVC烟气治理方法

分析了电石法PVC生产链中电石炉烟气及电厂烟气二氧化硫的排放情况,指出利用电石炉烟气中的CO合成氨、再将合成氨用于燃煤电厂烟气的"氨法"脱硫是具有较大应用潜力的循环经济产业链。