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.     

A Bayesian propensity score adjustment for latent variable modeling and MCMC algorithm

The estimation of the differences among groups in observational studies is frequently inaccurate owing to a bias caused by differences in the distributions of covariates. In order to estimate the average treatment effects when the treatment variable is binary, Rosenbaum and Rubin [1983. The central role of the propensity score in observational studies for causal effects. Biometrika 70, 41-55] proposed an adjustment method for pre-treatment variables using propensity scores. Imbens [2000. The role of the propensity score in estimating dose-response functions. Biometrika 87, 706-710] extended the propensity score methodology for estimation of average treatment effects with multivalued treatments.However, these studies focused only on estimating the marginal mean structure. In many substantive sciences such as the biological and social sciences, a general estimation method is required to deal with more complex analyses other than regression, such as testing group differences on latent variables. For latent variable models, the EM algorithm or the traditional Monte Carlo methods are necessary. However, in propensity score adjustment, these methods cannot be used because the full distribution is not specified.In this paper, we propose a quasi-Bayesian estimation method for general parametric models that integrate out the distributions of covariates using propensity scores. Although the proposed Bayes estimates are shown to be consistent, they can be calculated by existing Markov chain Monte Carlo methods such as Gibbs sampler. The proposed method is useful to estimate parameters in latent variable models, while the previous methods were unable to provide valid estimates for complex models such as latent variable models.We also illustrated the procedure using the data obtained from the US National Longitudinal Survey of Children and Youth (NLSY1979-2002) for estimating the effect of maternal smoking during pregnancy on the development of the child's cognitive functioning.     

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。     

Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization

The adsorption of xylene isomers in AlPO₄-11 (AEL network) was investigated using biased grand canonical Monte Carlo (GCMC) simulations. Preferential o-xylene adsorption was predicted by the simulations, in agreement with previously reported experimental data. In AlPO₄-11 the selective adsorption behavior comes from the smaller length of the o-xylene molecule along the crystallographic c-axis compared to p-xylene. This is in contrast to AlPO₄-5 and AlPO₄-8, where the ortho-selectivity is caused by the characteristic face-to-face positioning of o-xylene. Energy minimization studies were also performed in a flexible AlPO₄-11 lattice to study the structural changes upon xylene adsorption. The energy minimization study showed that the AlPO₄-11 crystal distorts upon p- and o-xylene adsorption. The distortion mechanism is related to the strong interaction between xylene methyl groups and the sieve oxygen atoms in the O3 position in the wide region of the pore.     

Lattice structure on some fuzzy algebraic systems

In this paper, we study the lattice structure of some fuzzy algebraic systems such as (G-)fuzzy groups, some fuzzy ordered algebras and fuzzy hyperstructures. We prove that under suitable conditions, these structures form a distributive or modular lattice. This research partially is supported by the “ Fuzzy Systems and its Applications Center of Excelence, Shahid Bahonar University of Kerman, Iran”.     

On the binomial confidence interval and probabilistic robust control

The Clopper-Pearson confidence interval has ever been documented as an exact approach in some statistics literature. More recently, such approach of interval estimation has been introduced to probabilistic control theory and has been referred as non-conservative in control community. In this note, we clarify the fact that the so-called exact approach is actually conservative. In particular, we derive analytic results demonstrating the extent of conservatism in the context of probabilistic robustness analysis. This investigation encourages seeking better methods of confidence interval construction for robust control purpose.     

计算机高速并行通信的实现方案

利用CPLD芯片实现单片机与ISA总线接口之间的高速并行通信，给出系统的总体设计方法及程序框图。采用这种通信方式，在12MHz晶振的MCS51单片机控制的数据采集系统中，可以满足与PCI04 ISA总线接口实时通信的要求，通信速率达200khit／s。在开发工具MAX plusⅡ下，完成了整个设计的输入、编译和仿真，达到了预期效果。本设计方案能够推广应用到计算机的高速并行通信中。     

Surface segregation studied by low-energy ion scattering: experiment and numerical simulation

The changes in surface composition of metallic alloys caused by segregation can be very efficiently studied by low-energy ion scattering (LEIS) due to the specific surface sensitivity of this technique. Investigations of single-crystal surfaces of ordered alloys are of particular interest because they provide the possibility to investigate the interplay between segregation effects and the order-disorder phase transition when passing through the transition temperature. Exemplifying these effects for bimetallic alloys we consider in particular the CuAu-system.For the quantitative interpretation of energy and angle resolved LEIS intensity distributions we compare experimental results with those from numerical simulations using the MARLOWE code which we extended with a detailed trajectory analysis. This allows us to apply various discrimination criteria, such as number of collisions, distance of closest approach, identification of the scattering crystal layer, total path length, etc. On this basis structural effects, ion survival probabilities and the influence of thermal vibrations can be studied.We demonstrate this potential by using CuAu(1 0 0) as a special example. The scattering potential parameters were calibrated with elemental single crystals of known structures and the anisotropic Debye temperatures taken from the literature showed good agreement, neutralization was of minor importance in this case. Our procedure could be successfully used for the quantitative analysis of the composition of the first and second layer as a function of temperature. These results are in good agreement with theoretical predictions.