On the distance of databases

In the present paper a distance concept of databases is investigated. Two database instances are of distance 0, if they have the same number of attributes and satisfy exactly the same set of functional dependencies. This naturally leads to the poset of closures as a model of changing database. The distance of two databases (closures) is defined to be the distance of the two closures in the Hasse diagram of that poset. We determine the diameter of the poset and show that the distance of two closures is equal to the natural lower bound, that is to the size of the symmetric difference of the collections of closed sets. We also investigate the diameter of the set of databases with a given system of keys. Sharp upper bounds are given in the case when the minimal keys are 2 (or r)-element sets.     

Interactive Ray Tracing of Large Models Using Voxel Hierarchies

We propose an efficient approach for interactive visualization of massive models with CPU ray tracing. A voxel‐based hierarchical level‐of‐detail (LOD) framework is employed to minimize rendering time and required system memory. In a pre‐processing phase, a compressed out‐of‐core data structure is constructed, which contains the original primitives of the model and the LOD voxels, organized into a kd‐tree. During rendering, data is loaded asynchronously to ensure a smooth inspection of the model regardless of the available I/O bandwidth. With our technique, we are able to explore data sets consisting of hundreds of millions of triangles in real‐time on a desktop PC with a quad‐core CPU.     

Model complexity reduction of chemical reaction networks using mixed-integer quadratic programming

The model complexity reduction problem of large chemical reaction networks under isobaric and isothermal conditions is considered. With a given detailed kinetic mechanism and measured data of the key species over a finite time horizon, the complexity reduction is formulated in the form of a mixed-integer quadratic optimization problem where the objective function is derived from the parametric sensitivity matrix. The proposed method sequentially eliminates reactions from the mechanism and simultaneously tunes the remaining parameters until the pre-specified tolerance limit in the species concentration space is reached. The computational efficiency and numerical stability of the optimization are improved by a pre-reduction step followed by suitable scaling and initial conditioning of the Hessian involved. The proposed complexity reduction method is illustrated using three well-known case studies taken from reaction kinetics literature.     

Stable Isomers of Sila - and Germadodecahedrane. a Semiempirical (Am1) Investigation of the Structure of 4/6 and 4/5/6 Ring Containing E20 (E=SI, GE) Systems

AMI molecular orbital calculations with full geometry optimisation of 4/6, 5/5 and 4/5/6 isomers of E₂₀ (E=Si, Ge) show a clear preference of germanium to be accommodated in four membered rings and to achieve coordination numbers greater than 3 (V A). as a consequence, unlike C₂₀ or Si₂₀, the dodecahedral form of Ge₂₀ was not localised on the potential surface, instead an opened structure derived from an octagermaprismane (IV B) can be predicted. Notable kinetic stabilisation in the (SiR)₂₀ systems is suggested by the HOMO-LUMO differences.     

Preparation and characterization of hydroxyapatite from eggshell

Hydroxyapatite (HAp) was successfully produced by using recycled eggshell. The observed phases of the synthesised materials were dependent on the mechanochemical activation method (ball milling and attrition milling). The structures of the HAp were characterized by X-ray diffraction, scanning electron microscopy and infrared spectroscopy. Attrition milling proved to be more efficient than ball milling, as resulted nanosize, homogenous HAp even after milling.     

Dopamine Photochemical Behaviour under UV Irradiation

To understand the photochemical behaviour of the polydopamine polymer in detail, one would also need to know the behaviour of its building blocks. The electronic absorption, as well as the fluorescence emission and excitation spectra of the dopamine were experimentally and theoretically investigated considering time-resolved fluorescence spectroscopy and first-principles quantum theory methods. The shape of the experimental absorption spectra obtained for different dopamine species with standard, zwitterionic, protonated, and deprotonated geometries was interpreted by considering the advanced equation-of-motion coupled-cluster theory of DLPNO-STEOM. Dynamical properties such as fluorescence lifetimes or quantum yield were also experimentally investigated and compared with theoretically predicted transition rates based on Fermi’s Golden Rule-like equation. The results show that the photochemical behaviour of dopamine is strongly dependent on the concentration of dopamine, whereas in the case of a high concentration, the zwitterionic form significantly affects the shape of the spectrum. On the other hand, the solvent pH is also a determining factor for the absorption, but especially for the fluorescence spectrum, where at lower pH (5.5), the protonated and, at higher pH (8.0), the deprotonated forms influence the shape of the spectra. Quantum yield measurements showed that, besides the radiative deactivation mechanism characterized by a relatively small QY value, non-radiative deactivation channels are very important in the relaxation process of the electronic excited states of different dopamine species.     

A stochastic approach to handle resource constraints as knapsack problems in ensemble pruning

Machine Learning - Ensemble-based methods are highly popular approaches that increase the accuracy of a decision by aggregating the opinions of individual voters. The common point is to maximize...     

Determination the efficiency of open mixing screws

Our goal is the determination of the material flow processes around the mixing screws and introducing a new mixing index which can characterize the perform     

Compact Metallic Reflectance Models

The paper presents simple, physically plausible, but not physically based reflectance models for metals and other specular materials. So far there has been no metallic BRDF model that is easy to compute, suitable for fast importance sampling and is physically plausible. This gap is filled by appropriate modifications of the Phong, Blinn and the Ward models. The Phong and the Blinn models are known not to have metallic characteristics. On the other hand, this paper also shows that the Cook-Torrance and the Ward models are not physically plausible, because of their behavior at grazing angles. We also compare the previous and the newly proposed models. Finally, the generated images demonstrate how the metallic impression can be provided by the new models.     

Design and Expected Performance of GISMO-2, a Two Color Millimeter Camera for the IRAM 30 m Telescope

We present the main design features for the GISMO-2 bolometer camera, which we build for background-limited operation at the IRAM 30 m telescope on Pico Veleta, Spain. GISMO-2 will operate simultaneously in the 1 and 2 mm atmospherical windows. The 1 mm channel uses a \(32 \times 40\) TES-based backshort under grid (BUG) bolometer array, the 2 mm channel operates with a \(16 \times 16\) BUG array. The camera utilizes almost the entire full field of view provided by the telescope. The optical design of GISMO-2 was strongly influenced by our experience with the GISMO 2 mm bolometer camera, which is successfully operating at the 30 m telescope. GISMO is accessible to the astronomical community through the regular IRAM call for proposals.