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.     

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。     

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.     

Matlab语言与线性电路的符号仿真

目前的电路仿真软件通常是在电路中所有元件值都是给定的情况下得到一些数值结果，而非解析结果。该文利用Matlab的符号运算功能编程，通过节点列表法，实现了任意线性电路的自动解析求解，为电路分析提供了一个有效的辅助工具。     

C语言学习方法与实践的探讨

针对C语言程序设计课程本身的特点，分析学习过程中存在的问题，强调实践的必要性。结合一些学校课程改革和实践的经验．提出面向应用的，科学的学习内容、方法和模式。同时提高学习者的专业动手能力。     

Hydrothermal Reaction Mechanism and Pathway for the Formation of K2Ti6O13 Nanowires

Calculations and detailed first principle and thermodynamic analyses have been performed to understand the formation mechanism of K₂Ti₆O₁₃ nanowires (NWs) by a hydrothermal reaction between bulk Na₂Ti₃O₇ crystals and a KOH solution. It is found that direct ion exchange between K⁺ and Na⁺ plus H⁺ interactions with [TiO₆] octahedra in Na₂Ti₃O₇ promote the formation of an intermediate H₂K₂Ti₆O₁₄ phase. The large lattice mismatch between this intermediate phase and the bulk Na₂Ti₃O₇ structure, and the large energy reduction associated with the formation of this intermediate phase, drive the splitting of the bulk crystal into H₂K₂Ti₆O₁₄ NWs. However, these NWs are not stable because of large [TiO₆] octahedra distortion and are subject to a dehydration process, which results in uniform K₂Ti₆O₁₃ NWs with narrowly distributed diameters of around 10 nm.