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.     

Elimination of organic matter present in wastewaters from the cork industry by membrane filtration

BACKGROUND: The first stage of the cork industrial process generates great volumes of wastewater with moderate to high organic pollutant content that must be purified using different procedures, such as filtration by membranes. RESULTS: The tangential filtration of these wastewaters was studied using two different laboratory equipments. In the first one, three ultrafiltration (UF) membranes were tested, with molecular weight cut‐off (MWCO) 100 kDa and 30 kDa, and two operating modes were used: total recycling of permeate and retentate streams, and in continuous mode, without recycling both streams. In the total recycling UF experiments, the influence of the operating variables on the permeate flux was first established. The effectiveness of the different membranes was determined by evaluating the rejection coefficients for several parameters that measure the global pollutant content of the effluent. The values found for these rejection coefficients were in the following order: ellagic acid and color > absorbance at 254 nm > tannic content > COD (chemical oxygen demand). In the continuous mode experiments, the fouling mechanism for each membrane was established by fitting the experimental data to various filtration fouling models given in the literature. The operating mode in the second equipment was batch concentration, and additional experiments were carried out with an UF membrane (2 kDa), and with a NF membrane (with MWCO in the range 150–300 Da). CONCLUSIONS: The three operating modes tested provided different rejection levels of organic matter; among them, the most effective procedure tested was batch concentration mode using a NF membrane. Copyright © 2007 Society of Chemical Industry     

Optimal management of logistic activities in multi-site environments

The new emerging area of Enterprise Wide Optimization (EWO) has focused the attention in effectively solving the combined production/distribution scheduling problem. The importance of logistic activities performed in multi-site environments comes from the relative magnitude of the associated transportation costs and the good chance of getting large savings on such expenses. This paper first develops an exact MILP mathematical formulation for the multiple vehicle time-window-constrained pickup and delivery (MVPDPTW) problem. The approach is able to account for many-to-many transportation requests, pure pickup and delivery tasks, heterogeneous vehicles and multiple depots. Optimal solutions for a variety of benchmark problems with cluster/random distributions of pickup and delivery locations and limited sizes in terms of customer requests and vehicles have been discovered. However, the computational cost exponentially grows with the number of requests. For large-scale m-PDPTW problems, a local search improvement algorithm steadily providing a better solution through two evolutionary steps is also presented. A neighborhood structure around the starting solution is generated by first allowing multiple request exchanges among nearby trips and then permitting the reordering of nodes on every individual route. If a better set of routes is found, both steps are repeated until no improved solution is discovered. Compact MILP mathematical formulations for both sub-problems have been developed and solved through an efficient branch-and-bound algorithm. A significant number of large-scale m-PDPTW benchmark problems, some of them including up to 100 transportation requests, were successfully solved in reasonable CPU times.     

Molecular weight effect on the obtainment of parallel and perpendicular orientation in thermotropic poly(diethylene glycol <Emphasis Type="Italic">p,p′</Emphasis>-bibenzoate)

Summary The effect of molecular weight on the uniaxial orientation process has been analyzed in two samples of thermotropic poly(diethylene glycol p,p′-bibenzoate), evaluating the influence of that parameter on the type of orientation obtained. Several strain rates and deformation temperatures have been tested in order to map out the conditions for obtaining the two different kinds of orientation. The results show that in the lower molecular weight PDEB sample (M_w=31200) it is rather easy to get exclusively perpendicular “anomalous” orientation, with the molecular axes aligned transversely to the stretching direction. However, it is extremely difficult to obtain 100% parallel “normal” orientation. On the contrary, either type of orientation or a mixture of them can be easily developed for the higher molecular weight PDEB sample (M_w=102900).     

Optimal design of gating systems by gradient search methods

A numerical optimization technique based on gradient-search is applied to obtain an optimal design of a typical gating system used for the gravity process to produce aluminum parts. This represents a novel application of coupling nonlinear optimization techniques with a foundry process simulator, and it is motivated by the fact that a scientifically guided search for better designs based on techniques that take into account the mathematical structure of the problem is preferred to commonly found trial-and-error approaches. The simulator applies the finite volume method and the VOF algorithm for CFD analysis. The direct gradient optimization algorithm, sequential quadratic programming (SQP), was used to solve both a 2D and a 3D gating system design problems using two design variables. The results clearly show the effectiveness of the proposed approach for finding high quality castings when compared with current industry practices.     

基于XML的基金会现场总线设备描述技术

本文简单介绍了基金会现场总线FF的设备描述和新一代稳定、可靠、通用的网络标记语言XML的特点，提出了一种用XML语言实现设备描述的方法。     

Self-adjusting the intensity of assortative mating in genetic algorithms

Mate selection plays a crucial role in both natural and artificial systems. While traditional Evolutionary Algorithms (EA) usually engage in random mating strategies, that is, mating chance is independent of genotypic or phenotypic distance between individuals, in natural systems non-random mating is common, which means that somehow this mechanism has been favored during the evolutionary process. In non-random mating, the individuals mate according to their parenthood or likeness. Previous studies indicate that negative assortative mating (AM)—also known as dissortative mating—, which is a specific type of non-random mating, may improve EAs performance by maintaining the genetic diversity of the population at a higher level during the search process. In this paper we present the Variable Dissortative Mating Genetic Algorithm (VDMGA). The algorithm holds a mechanism that varies the GA’s mating restrictions during the run by means of simple rule based on the number of chromosomes created in each generation and indirectly influenced by the genetic diversity of the population. We compare VDMGA not only with traditional Genetic Algorithms (GA) but also with two preceding non-random mating EAs: the CHC algorithm and the negative Assortative Mating Genetic Algorithm (nAMGA). We intend to study the effects of the different methods in the performance of GAs and verify the reliability of the proposed algorithm when facing an heterogeneous set of landscapes. In addition, we include the positive Assortative Mating Genetic Algorithm (pAMGA) in the experiments in order test both negative and positive AM mechanisms, and try to understand if and when negative AM (or DM) speeds up the search process or enables the GAs to escape local optima traps. For these purposes, an extensive set of optimization test problems was chosen to cover a variety of search landscapes with different characteristics. Our results confirm that negative AM is effective in leading EAs out of local optima traps, and show that the proposed VDMGA is at least as efficient as nAMGA when applied to the range of our problems, being more efficient in very hard functions were traditional GAs usually fail to escape local optima. Also, scalability tests have been made that show VDMGA ability to decrease optimal population size, thus reducing the amount of evaluations needed to attain global optima. We like to stress that only two parameters need to be hand-tuned in VDMGA, thus reducing the tuning effort present in traditional GAs and nAMGA.     

High performance air pollution modeling for a power plant environment

The aim of this work is to provide a high performance air quality simulation using the STEM-II (Sulphur Transport Eulerian Model 2) program, a large-scale pollution modeling application. First, we optimize the sequential program with the aim of increasing data locality. Then, we parallelized the program using OpenMP directives for shared memory systems, and the MPI library for distributed memory machines. Performance results are presented for a SGI O2000 multiprocessor, a Fujitsu AP3000 multicomputer and a Cluster of PCs. Experimental results show that the parallel versions of the code achieve important reductions in the CPU time needed by each simulation. This will allow us to obtain results with adequate speed and reliability for the industrial environment where it is intended to be applied.     

Effect of Heat Treatment on Luminescent Properties of White Organic Light Emitting Device

The white organic light emitting device (OLED) with single-structure using a polymer blend as the light emitting layer is fabricated. Heat treatment is used to control the ratio between the intensities of main electroluminescent spectral peaks. The electroluminescent spectrum of our device is quite similar to that of white inorganic LED produced by Nichia Corporation after being annealed, and its turn-on voltage can be decreased by 1V.     

基于随机相位误差Tikhonov分布的MC-DS-CDMA系统性能分析

本文针对工作于慢变频率选择性Rayleigh衰落信道中的部分相干的MC-DS-CDMA系统，基于随机相位误差的Tikhonov密度分布提出了误码率上边界的一种分析方法。仿真结果表明，随着环路信噪比的增加，相位误差损耗所产生的系统误码率性能损失变得越来越小，当环路信噪比高于系统信噪比(Eb/N0)20dB时，系统误码率性能损失小于0．2dB。在MC-DS-CDMA系统中，由于能用频率分集取代路径分集，因而接收机结构更易实现。