Structure-activity relationship observations for European corn borer moth pheromone and fluoro analogs via computer molecular modeling

Structure-activity relationship (SAR) observations were made for theZ-type European corn borer moth pheromone, (Z)-11-tetradecen-1-ol acetate, and a series of analogs with fluorination in the alcohol portion of the molecule. The attractiveness of these analogs and the pheromone was compared to the electrostatic potential map of the molecular mechanics (MM) minimized lowest energy conformation for each compound. A critical range of electrostatic potential on the protons of the double-bond appears to be essential for optimal acceptor fit and attractiveness.     

Effect of charge density,molecular weight,and hydrophobicity on polycations adsorption and flocculation of polystyrene latices and silica

Adsorption and flocculation behavior of two series of synthetic polycations was investigated in dispersions of silica and polystyrene latices with various particle size and surface charge densities. Polycations of the first series (polydiallyldimethyl ammonium chloride‐PDADMAC) varied in molecular weight only, while polycations of the second series (derivatives of polymethacrylic acid) varied in both molecular weight and hydrophobicity. We have found that maximum adsorbed amount of high molecular weight PDADMAC on latex particles was nearly independent of the surface charge density when the particle size was comparable to the polymer coil dimensions in solution. Both low and high molecular weight PDADMACs were efficient flocculants, although significantly lower amounts of high molecular weight polyelectrolyte were required for the phase separation in the dispersions due to particles aggregation through “charge patch” mechanism. The increase of polymer hydrophobicity leads to higher adsorbed amounts and broadening of flocculation window by polycations of the second series on both substrates. However, no strong enhancement of segment–surface interactions on hydrophobic substrates was observed. Since formation of multilayers upon adsorption was also excluded, the difference in adsorption and flocculation behavior was related to the more compact conformation of hydrophobically associating derivatives in solution and at the interface. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 101: 3422–3429, 2006     

Automatic learners with feedback queries

Automatic classes are classes of languages for which a finite automaton can decide whether a given element is in a set given by its index. The present work studies the learnability of automatic families by automatic learners which, in each round, output a hypothesis and update a long-term memory, depending on the input datum, via an automatic function. Many variants of automatic learners are investigated: where the long-term memory is restricted to be the current hypothesis whenever this exists, cannot be of length larger than the length of the longest datum seen, or has to consist of a constant number of examples seen so far. Learnability is also studied with respect to queries which reveal information about past data or past computation history; the number of queries per round is bounded by a constant.     

Ubicon and its applications for ubiquitous social computing

The combination of ubiquitous and social computing is an emerging research area which integrates different but complementary methods, techniques, and tools. In this paper, we focus on the Ubicon platform, its applications, and a large spectrum of analysis results. Ubicon provides an extensible framework for building and hosting applications targeting both ubiquitous and social environments. We summarize the architecture and exemplify its implementation using four real-world applications built on top of Ubicon. In addition, we discuss several scientific experiments in the context of these applications in order to give a better picture of the potential of the framework, and discuss analysis results using several real-world data sets collected utilizing Ubicon.     

7-(Dialkylamino)coumarin-4-yl]methyl-Caged Compounds as Ultrafast and Effective Long-Wavelength Phototriggers of 8-Bromo-Substituted Cyclic Nucleotides

[7-(Dimethylamino)coumarin-4-yl]methyl (DMACM) and [7-(diethylamino)coumarin-4-yl]methyl (DEACM) esters of 8-bromoadenosine 3',5'-cyclic monophosphate (8-Br-cAMP) and 8-bromoguanosine 3',5'-cyclic monophosphate (8-Br-cGMP) are described as novel caged compounds for 8-bromo-substituted cyclic nucleotides. Synthesis is accomplished by treatment of the free acids of the cyclic nucleotides with the corresponding 7(dialkylamino)-substituted 4(diazomethyl)coumarins. Irradiation of the DMACM- and DEACM-caged cyclic nucleotides with UV light stimulates the release of the cyclic nucleotides within roughly a nanosecond. The new caged compounds are resistant to hydrolysis in aqueous buffers and exhibit long-wavelength absorption properties with maxima at 400 nm, high extinction coefficients, and high quantum yields (0.15-0.31). Their favorable properties render these compounds the most efficient and rapid phototriggers of 8-bromo-substituted cyclic nucleotides known. The usefulness of the compounds for physiological studies under nondamaging light conditions was examined in HEK293 cells expressing the alpha subunit of the cyclic-nucleotide-gated (CNG) channel of cone photoreceptors (CNGA3) and of olfactory neurons (CNGA2) by using confocal laser scanning microscopy and the patch clamp technique.     

Bridging the gap between formal semantics and implementation of triple graph grammars

The correctness of model transformations is a crucial element for model-driven engineering of high-quality software. A prerequisite to verify model transformations at the level of the model transformation specification is that an unambiguous formal semantics exists and that the implementation of the model transformation language adheres to this semantics. However, for existing relational model transformation approaches, it is usually not really clear under which constraints particular implementations really conform to the formal semantics. In this paper, we will bridge this gap for the formal semantics of triple graph grammars (TGG) and an existing efficient implementation. While the formal semantics assumes backtracking and ignores non-determinism, practical implementations do not support backtracking, require rule sets that ensure determinism, and include further optimizations. Therefore, we capture how the considered TGG implementation realizes the transformation by means of operational rules, define required criteria, and show conformance to the formal semantics if these criteria are fulfilled. We further outline how static and runtime checks can be employed to guarantee these criteria.     

Calcium silicate hydrate—in-situ development of the silicate structure followed by infrared spectroscopy

In the current study, the development of the silicate structure of synthetic calcium silicate hydrates with different calcium contents was followed by in-situ infrared (IR) spectroscopy and correlated to the in-situ phase development evaluated by X-ray diffraction (XRD). A baseline correction method initially developed for X-ray diffractograms was successfully adapted for the complex background of the fingerprint region in in-situ IR, which significantly contributed to signal quality and reproducibility. The development of separate silicate infrared bands could be monitored over 24 h of reaction. These bands could be assigned to oligomeric and dimeric species based on their time and stoichiometry-dependent development. It was clearly shown that the main peak of the dimeric silicate species was overlooked in the literature. The correlation of time-dependent events to in-situ XRD revealed that changes in the unit cell of calcium silicate hydrate are related to silicate polymerization. The results were compared to ²⁹Si-MAS-NMR, which highlighted the benefits of in-situ IR spectroscopy.     

Modeling the Direct Synthesis of Dimethyl Ether using Artificial Neural Networks

Artificial neural networks (ANNs) are designed and implemented to model the direct synthesis of dimethyl ether (DME) from syngas over a commercial catalyst system. The predictive power of the ANNs is assessed by comparison with the predictions of a lumped model parameterized to fit the same data used for ANN training. The ANN training converges much faster than the parameter estimation of the lumped model, and the predictions show a higher degree of accuracy under all conditions. Furthermore, the simulations show that the ANN predictions are also accurate even at some conditions beyond the validity range.     

Aramid pulp treated with imidazolium ionic liquids as a filler in rigid polyurethane bio-foams

This article reports an aramid pulp (AP) treated with two ionic liquids (IL), namely 1-n-butyl-3-methylimidazolium chloride (C₄.Cl) and 1-carboxymethyl-3-methylimidazolium chloride (HO₂C), and its use as a filler in reinforced rigid polyurethane foams (RPUF). The RPUF were incorporated with the treated AP at three weight fractions (c.a. 0.1, 0.5, and 1.0 wt%) and were produced by the free rising method. The results showed that the studied IL promoted a better interaction between the AP and the RPUF system, which increased the overall reactivity, imparting a higher cell anisotropy. This also yielded a positive effect in mechanical properties and thermal stability of the RPUF. Compared to the neat RPUF, outstanding increases of approximately 50 and 20% were achieved in compressive modulus and strength, respectively. In all, the use of IL promoted increased compatibility between matrix and reinforcement, especially that HO₂C IL.