Molecular dynamics studies of a model polymer-catalyst-carbon interface

Classical molecular dynamics simulations are performed to obtain insights into structural and dynamical behavior of water and O₂ transport through a model polymer membrane, and at the interface of such hydrated polymer with graphite-supported nanocatalyst platinum particles. Water clustering is observed near the membrane hydrophilic sites constituted by sulfonic groups, which due to their affinity with platinum, are located near the metallic surface. It is found that the diffusion of water through the model hydrated polymer membrane depends strongly on the level of membrane hydration due to contribution from various mechanisms whose relative weights change with the degree of hydration. Possible scenarios for O₂ diffusion are also analyzed.     

Al ionic radius influence on molecular dynamics simulations ofγ-Al2O3

Molecular dynamics (MD) simulations of-Al₂O₃, using a pairwise additive interaction potential of Pauling's type with four different radii for aluminum atoms, were analysed in order to determine the influence of the radius on the modification of coordination numbers of A1 relative to the ideal structure, at two different temperatures of 300 and 1500 K. It is found that the best choice is the radius of penta-coordinated aluminum, reproducing structural and vibrational properties of the compound in excellent agreement with experimentally observed properties.     

Online FPS games: effect of router buffer and multiplexing techniques on subjective quality estimators

First Person Shooters are a genre of online games in which users demand a high interactivity, because the actions and the movements are very fast. They usually generate high rates of small packets which have to be delivered to the server within a deadline. When the traffic of a number of players shares the same link, these flows can be aggregated in order to save bandwidth. Certain multiplexing techniques are able to merge a number of packets, in a similar way to voice trunking, creating a bundle which is transmitted using a tunnel. In addition, the headers of the original packets can be compressed by means of standard algorithms. The characteristics of the buffers of the routers which deliver these bundled packets may have a strong influence on the network impairments (mainly delay, jitter and packet loss) which determine the quality of the game. A subjective quality estimator has been used in order to study the mutual influence of the buffer and multiplexing techniques. Taking into account that there exist buffers which size is measured in terms of bytes, and others measured in packets, both kinds of buffers have been tested, using different sizes. Traces from real game parties have been merged in order to obtain the traffic of 20 simultaneous players sharing the same Internet access. The delay and jitter produced by the buffer of the access router have been obtained using simulations. In general, the quality is expected to be reduced as the background traffic grows, but the results show an anomalous region in which the quality rises with the background traffic amount. Small buffers present better subjective quality results than bigger ones. When the total traffic amount gets above the available bandwidth, the buffers measured in bytes add to the packets a fixed delay, which grows with buffer size. They present a jitter peak when the offered traffic is roughly the link capacity. On the other hand, buffers which size is measured in packets add a smaller delay, but they increase packet loss for gaming traffic. The obtained results illustrate the need of knowing the characteristics of the buffer in order to make the correct decision about traffic multiplexing. As a conclusion, it would be interesting for game developers to identify the behaviour of the router buffer so as to adapt the traffic to it.     

Synthesis, characterization and crystal structure of a novel thiocyanate–ruthenium(II) complex

The cis-[Ru(dppb)(Me-bipy)(NCS)₂], dppb = 1,4-bis (diphenylphosphino)butane, Me-bipy = 4,4′-dimethyl-2,2′-bipyridine, and NCS = thiocyanate, was synthesized and characterized by spectroscopic and electrochemical techniques and its structure was determined by crystal X-ray analysis. The crystal structure reveals that the coordination geometry around the Ru(II) center is distorted octahedron where two molecules of thiocyanate are bonded to the ruthenium through nitrogen atom in cis orientation. The half-wave formal potential value E_1/2 = 0.8 V (versus Ag/AgCl) observed is considerable higher than that for the cis-[RuCl₂(dppb)(Me-bipy)] complex, E_1/2 = 0.6 V (versus Ag/AgCl), well illustrating the strong π-acceptor effect the NCS ligand toward the backbonding interaction with the Ru(II) metal center. The MLCT absorption bands of the thiocyanate complex present a higher molar absorptivity (about 12%) compared with the cis-[RuCl₂(dppb)(Me-bipy)] complex, in the same experimental conditions. These properties make the complex potentially promising for the photosensitization process.     

The Instabilisation of Dye-Fibre Bonds by Peroxide Treatments

The results are presented of an investigation into the instability induced in dye-fibre bonds by peroxide treatments. The nature of the reactions involved are discussed.     

Off-line optimization and control for real time integration of a three-phase hydrogenation catalytic reactor

In order to develop and test the integration procedure, in this paper a real time process integration involving the optimization and control of the process is presented, in this case, with the two-layer approach. The used optimization algorithms were Levenberg–Marquardt and SQP that solve a non-linear least square problem subject to bounds on the variables. The two-layer approach is a hierarchical control structure where an optimization layer calculates the set points and manipulated variables to the advanced controller, which is based on the dynamic matrix control with constraints (QDMC). The non-isothermal dynamic model of the three-phase slurry catalytic reactor with appropriate solution procedure was utilized in this work (Vasco de Toledo, E. C., Santana, P. L., Maciel, M. R. W., & Maciel Filho, R. (2001). Dynamic modeling of a three-phase catalytic slurry reactor. Chemical Engineering Science, 56, 6055–6061). The model consists on mass and heat balance equations for the catalyst particles as well as for the bulk phases of gas and liquid. The model was used to describe the dynamic behavior of hydrogenation reaction of o-cresol to obtain 2-methil-cyclohexanol, in the presence of a catalyst Ni/SiO₂.     

A Taxonomy-Based Usability Study of an Intelligent Speed Adaptation Device

Usability studies are often based on ad hoc definitions of usability. These studies can be difficult to generalize, they might have a steep learning curve, and there is always the danger of being inconsistent with the concept of usability as defined in standards and the literature. This alternative approach involves comprehensive, general-purpose, and hierarchically structured taxonomies that follow closely the main usability literature. These taxonomies are then instantiated for a specific product. To illustrate this approach, a usability study for a prototype of an Intelligent Speed Adaptation device is described. The usability study consists of usability requirements analysis, heuristic evaluation, and subjective analysis, which helped identify problems of clarity, operability, robustness, safety, and aesthetics. As a context-specific usability taxonomy for this particular field of application happened to exist, the way that real-world usability results can be mapped to that taxonomy compared to the taxonomy in this article is examined, with the argument that this study’s taxonomy is more complete and generalizable.     

Approximate similarity search for online multimedia services on distributed CPU–GPU platforms

Similarity search in high-dimensional spaces is a pivotal operation for several database applications, including online content-based multimedia services. With the increasing popularity of multimedia applications, these services are facing new challenges regarding (1) the very large and growing volumes of data to be indexed/searched and (2) the necessity of reducing the response times as observed by end-users. In addition, the nature of the interactions between users and online services creates fluctuating query request rates throughout execution, which requires a similarity search engine to adapt to better use the computation platform and minimize response times. In this work, we address these challenges with Hypercurves, a flexible framework for answering approximate k-nearest neighbor (kNN) queries for very large multimedia databases. Hypercurves executes in hybrid CPU–GPU environments and is able to attain massive query-processing rates through the cooperative use of these devices. Hypercurves also changes its CPU–GPU task partitioning dynamically according to the observed load, aiming for optimal response times. In our empirical evaluation, dynamic task partitioning reduced query response times by approximately 50 % compared to the best static task partition. Due to a probabilistic proof of equivalence to the sequential kNN algorithm, the CPU–GPU execution of Hypercurves in distributed (multi-node) environments can be aggressively optimized, attaining superlinear scalability while still guaranteeing, with high probability, results at least as good as those from the sequential algorithm.     

Rheological and morphological properties of high‐density polyethylene and poly(ethylene–octene) blends

The rheological and morphological properties of blends based on high‐density polyethylene (HDPE) and a commercial ethylene–octene copolymer (EOC) produced by metallocene technology were investigated. The rheological properties were evaluated in steady and dynamic shear experiments at 190°C in shear rates ranging from 90 s^?1 to 1500 s^?1 and frequency range between 10^?1 rad/s and 10² rad/s, respectively. These blends presented a high level of homogeneity in the molten state and rheological behavior was generally intermediate to those of the pure components. Scanning electron microscopy (SEM) showed that the blends exhibit dispersed morphologies with EOC domains distributed homogeneously and with particle size inferior to 2 μm. © 2002 Wiley Periodicals, Inc. J Appl Polym Sci 86: 2240–2246, 2002