Automated model generation for performance engineering of building automation networks

Large technical systems need to be designed both reliable and efficient. Specialized design tools offer therefore a simplified, abstract design and extend details autonomously in the background. Analytic and simulation based models could improve the quality by testing and dimensioning the design before implementation, but setting up the necessary models is time-consuming and expensive. Therefore many developers ask for analysis tools which are able to create their models from the available information in the design tools. This paper presents such an automated modeling approach basing on an existing design database at the example of a network analysis for building automation fieldbuses. The process of automated modeling is unfolded, and the potentials and limitations are discussed.     

3D Orientational Control in Self‐Assembled Thin Films with Sub‐5 nm Features by Light

While self‐assembled molecular building blocks could lead to many next‐generation functional organic nanomaterials, control over the thin‐film morphologies to yield monolithic sub‐5 nm patterns with 3D orientational control at macroscopic length scales remains a grand challenge. A series of photoresponsive hybrid oligo(dimethylsiloxane) liquid crystals that form periodic cylindrical nanostructures with periodicities between 3.8 and 5.1 nm is studied. The liquid crystals can be aligned in‐plane by exposure to actinic linearly polarized light and out‐of‐plane by exposure to actinic unpolarized light. The photoalignment is most efficient when performed just under the clearing point of the liquid crystal, at which the cylindrical nanostructures are reoriented within minutes. These results allow the generation of highly ordered sub‐5 nm patterns in thin films at macroscopic length scales, with control over the orientation in a noncontact fashion.     

Vapor- and liquid-phase adsorption of alcohol and water in silicalite-1 synthesized in fluoride media

In this work, batch-adsorption experiments and molecular simulations are employed to probe the adsorption of binary mixtures containing ethanol or a linear alkane-1,n-diol solvated in water or ethanol onto silicalite-1. Since the batch-adsorption experiments require an additional relationship to determine the amount of solute (and solvent) adsorbed, as only the bulk liquid reservoir can be probed directly, molecular simulations are used to provide a relationship between solute and solvent adsorption for input to the experimental bulk measurements. The combination of bulk experimental measurements and simulated solute–solvent relationship yields solvent and solute loadings that are self-consistent with simulation alone, and allow for an assessment of the various assumptions made in the literature. At low solution concentrations, the solute loading calculated is independent of the assumption made. At high concentrations, a negligent choice of assumption can lead to systematic overestimation or underestimation of calculated solute loading.     

Surface coverages of bonded-phase ligands on silica: a computational study

A computational study of the packing of various bonded-phase ligands bound to chromatographic silica is presented. This is done with the intention of examing the type of surface structures that are typically found in real chromatographic systems. Utilizing the surface structure of the (111) face of the beta-cristobalite crystal, it is shown that the maximum surface coverages of dimethyloctylsilane, dimethyloctadecylsilane, triisopropylsilane, diisopropyloctylsilane, and diisopropyloctadecylsilane can be calculated that are in good agreement with experiment. The maximum surface coverages are also calculated for the (100) face of the beta-cristobalite crystal and for a set of random silica surfaces. The coverages for the latter two surfaces types are found to be significantly lower than the experimental values for chromatographic silica surfaces. These results further suggest that chromatographic silica surfaces may resemble crystalline surface sites similar to the (111) face of beta-cristobalite, as has been previously suggested in the literature. Hence, these structures can be reliably utilized in molecular simulations of bonded-phase chromatography where the atomic-level detail of the silica surface has been previously lacking.     

When inclusion costs and ostracism pays, ostracism still hurts.

Recent research indicates that ostracism is painful even in the face of mitigating circumstances. However, in all previous experiments, there have been no costs to inclusion or benefits for ostracism. If being included meant losing money and being ostracized meant retaining money, would individuals still be distressed when ostracized? In 2 studies, the authors attempted to "load the dice" against inclusion in favor of ostracism. Participants played a variant of Cyberball called ?berball (pronounced Euroball), in which ostracism and inclusion were crossed with whether the participants earned or lost money for each ball toss they received. In 2 experiments, the authors found that even when being ostracized meant retaining more money than the other players, it was painful. In Study 2, the authors also introduced conditions in which participants were overincluded. In these conditions, participants were sensitive to financial incentives. However, even then participants felt worse when given no positive attention than when given punitive attention. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Anisotropy of some physical parameters in As-prepared As2S3 bulk glass

When cooling a melt the cooling rate in different layers varies due to differences in heat transfer. These changes in cooling rate were determined experimentally for the As₂S₃ melt in a quartz ampoule with diameter of 17 mm. The cooling rate at air quenching varies from 1.36 K/s in the bulk middle to 2.11 K/s in the border layers, and from 3.54 to 38.80 K/s for water quenching, respectively. Further, the corresponding changes in the density, microhardness, glass-transition temperature and electrical conductivity in dependence on the choice of the measured sample from various parts of the bulk were found. The anomalous behaviour of these parameters in dependence on the cooling rate corresponds to the polymeric structure of the glass.     

Electrochemical method for the detection of lipase activity

A novel electrochemical technique for the general assay of lipase activity is described. The method utilizes a solid-supported lipase substrate, which is formed by dripping and drying a small amount of an ethanol solution of 9-(5'-ferrocenylpentanoyloxy)nonyl disulfide (FPONDS) onto gold modified by a hexanethiol self-assembled monolayer. The redox ferrocene group of FPONDS generates the electrochemical signal, the intensity of which is proportional to the number of FPONDS molecules at the interface. Electrochemical and surface-enhanced infrared absorption spectroscopic data, as well as control experiments with an engineered, deactivated mutant enzyme, demonstrate that the wild-type lipase from Thermomyces lanuginosus is capable of cleaving the ester bonds of FPONDS molecules via an enzymatic hydrolysis mechanism, which includes the adsorption of the lipase onto the substrate surface. The hydrolysis liberates the ferrocene groups from the interface triggering a decay of the electrochemical redox signal. The rate of the electrochemical signal decrease is proportional to the lipase activity/concentration. These data suggest a general method for the direct measure of enzymatic activity of lipases.     

Monte carlo calculations for the mechanical relaxation of a self-assembled monolayer and for the structures of alkane/metal interfaces

Configurational-bias Monte Carlo calculations have been used to study the mechanical relaxation of a monolayer of CH₃(CH₂)₁₅S admolecules on a gold substrate when subjected to indentation by a force-microscope tip. Compression leads to substantial but reversible changes in molecular tilt angle and chain conformations. The same Monte Carlo technique has been used to probe the structural properties of liquid hexadecane films in contact with a flat metal substrate.     

Dielectric–Semiconductor Interface Limits Charge Carrier Motion at Elevated Temperatures and Large Carrier Densities in a High‐Mobility Organic Semiconductor

The fundamental nature of charge transport in highly ordered organic semiconductors is under constant debate. At cryogenic temperatures, effects within the semiconductor such as traps or the interaction of charge carriers with the insulating substrate (dipolar disorder or Fröhlich polarons) are known to limit carrier motion. In comparison, at elevated temperatures, where charge carrier mobility often also decreases as function of temperature, phonon scattering or dynamic disorder are frequently discussed mechanisms, but the exact microscopic cause that limits carrier motion is debated. Here, the mobility in the temperature range between 200 and 420 K as function of carrier density is explored in highly ordered perylene‐diimide from 3 to 9 nm thin films. It is observed that above room temperature increasing the gate electric field or decreasing the semiconducting film thickness leads to a suppression of the charge carrier mobility. Via X‐ray diffraction measurements at various temperatures and electric fields, changes of the thin film structure are excluded as cause for the observed mobility decrease. The experimental findings point toward scattering sites or traps at the semiconductor–dielectric interface, or in the dielectric as limiting factor for carrier mobility, whose role is usually neglected at elevated temperatures.