Computer simulation of the effective double layer occurring on a catalyst surface under electro-chemical promotion conditions

In this work, the structural and energetic properties of two typical catalytic surfaces, Na/Pt(111) and O/Pt(111), are studied by means of quantum mechanical calculations and Monte Carlo Grand Canonical simulations. The simulations were performed with electrostatic potentials at different truncation schemes. In order to elucidate the modification of catalyst surfaces produced by the backspillover of ionic species onto Pt(111), the electrostatic field at the interface due to the electric double layer was also analyzed.     

Introducing fuzziness in object models and database interfaces through aspects

Imperfection in information can be considered a crosscutting concern that manifests itself in diverse kinds of imprecision, uncertainty, or inconsistency in the data models of a software system. The extension of existing programming and querying interfaces for the different aspects of information imperfection requires a proper modularization of the different concerns of numerical imprecision handling, so that the extensions do not interfere with existing programming practices and do not obscure the original design. Aspect‐oriented design (AOD) enables such a form of nonintrusive extensions to be added to existing software libraries, clearly separating fuzziness or other imperfections in data as a differentiated concern that can be considered from the early phases of development. In this article, a general framework for aspect‐based extension of data models and fuzzy databases is described, and some design and implementation issues of such AOD‐based extensions on OJB database libraries are described as a case study. © 2006 Wiley Periodicals, Inc. Int J Int Syst 21: 1199–1216, 2006.     

An expert PID controller uses refined ziegler and nichols rules and fuzzy logic ideas

This article proposes a scheme for the on-line adjustment of three mode controller settings based on experimental measurements of closed-loop performance. It uses a recently developed heuristic tuning procedure to identify estimated process parameters. This method may give rise to conflicting estimates. Fuzzy Set theory is applied to manage the situation in terms of a fuzzy conjunction to combine the various estimates. PID control was chosen because of its wide use in the industrial environment due to driving simplicity and robustness. The article shows design, development, and computer simulation aspects.     

Isomerization of n-hexane over mono- and bimetallic Pd–Pt catalysts supported on ZrO2–Al2O3–WOx prepared by sol–gel

The catalytic performance of mono- and bimetallic Pd (0.6, 1.0 wt.%)–Pt (0.3 wt.%) catalysts supported on ZrO₂ (70, 85 wt.%)–Al₂O₃ (15, 0 wt.%)–WO_x (15 wt.%) prepared by sol–gel was studied in the hydroisomerization of n-hexane. The catalysts were characterized by N₂ physisorption, XRD, TPR, XPS, Raman, NMR, and FT-IR of adsorbed pyridine. The preparation of ZrW and ZrAlW mixed oxides by sol–gel favored the high dispersion of WO_x and the stabilization of zirconia in the tetragonal phase. The Al incorporation avoided the formation of monoclinic-WO₃ bulk phase. The catalysts increased their S_BET for about 15% promoted by Al₂O₃ addition. Various oxidation states of WO_x species coexist on the surface of the catalysts after calcination. The structure of the highly dispersed surface WO_x species is constituted mainly of isolated monotungstate and two-dimensional mono-oxotungstate species in tetrahedral coordination. The activity of Pd/ZrW catalysts in the hydroisomerization of n-hexane is promoted both with the addition of Al to the ZrW mixed oxide and the addition of Pt to Pd/ZrAlW catalysts. The improvement in the activity of Pd/ZrAlW catalysts is ascribed to a moderated acid strength and acidity, which can be correlated to the coexistence of W⁶⁺ and reduced-state WO_x species (either W⁴⁺ or W⁰). The addition of Pt to the Pd/ZrAlW catalyst does not modify significantly its acidic character. Selectivity results showed that the catalyst produced 2MP, 3MP and the high octane 2,3-dimethylbutane (2,3-DMB) and 2,2-dimethylbutane (2,2-DMB) isomers.     

Synthesis of UHMW-PE by a Highly Active Homogeneous System: η5-(C5H5)2Ti(η1-OC(O)C6H5)2/MAO

Summary The complex ⁵-(C₅H₅)₂Ti (¹-OC(O)C₆H₅)₂ was synthesized and activated with MA0 for ethylene polymerization. The resultant polymer is UHMW-PE with a viscosimetric molecular weight of Mv = 6.8 x 10⁶ to 0.7 x 10⁶ g/mol dependent on the temperature of the reaction. The effects of the Al/Ti molar ratio and temperature of the reaction on the catalytic activity and polymer properties were studied.     

Dense subgraph maintenance under streaming edge weight updates for real-time story identification

Recent years have witnessed an unprecedented proliferation of social media. People around the globe author, everyday, millions of blog posts, social network status updates, etc. This rich stream of information can be used to identify, on an ongoing basis, emerging stories, and events that capture popular attention. Stories can be identified via groups of tightly coupled real-world entities, namely the people, locations, products, etc, that are involved in the story. The sheer scale and rapid evolution of the data involved necessitate highly efficient techniques for identifying important stories at every point of time. The main challenge in real-time story identification is the maintenance of dense subgraphs (corresponding to groups of tightly coupled entities) under streaming edge weight updates (resulting from a stream of user-generated content). This is the first work to study the efficient maintenance of dense subgraphs under such streaming edge weight updates. For a wide range of definitions of density, we derive theoretical results regarding the magnitude of change that a single edge weight update can cause. Based on these, we propose a novel algorithm, DynDens, which outperforms adaptations of existing techniques to this setting and yields meaningful, intuitive results. Our approach is validated by a thorough experimental evaluation on large-scale real and synthetic datasets.     

Time-Temperature-Transformation Curves for Kaolinite-α-Alumina

The C-shaped time-temperature-transformation curves (T-T-T curves) of cristobalite formation and the L-shaped T-T-T curves of α-alumina reaction were established for a high-purity kaolinite-α-alumina mixture during heating. The results revealed that cristobalite formation in kaolinite was retarded by the presence of α-alumina between 1250° and 1350°C and was totally prohibited above 1380°C due to the reaction of kaolinite with α-alumina to form secondary mullite. The reaction of α-alumina with kaolinite was initiated at about 1250°C. It became quite extensive above 1380°C and was extremely fast at 1600°C and above, indicating the strong effect of the eutectic liquid formation at ∼1587°C in silica-alumina. The effectiveness of the established T-T-T curves was demonstrated and discussed.     

New sesquiterpenes fromMaytenus species (Celastraceae). Taxonomic and chemotaxonomic considerations concerning chileanMaytenus

Three new dihydro--agarofuran sesquiterpenes from two species ofMaytenus were isolated and their structures were elucidated by means of¹H and¹³C NMR studies. The differences and similarities noted in the chemical content of the dihydro--agarofuran sesquiterpenes from the fourMaytenus species from Chile are in line with the taxonomic characterization of these species; their geographical distribution is also given.