Reactive path integral quantum simulations of molecules solvated in superfluid helium

A hybrid ab initio   path integral molecular dynamics/bosonic path integral Monte Carlo simulation method has been developed, implemented and tested, which allows for the reactive simulations of molecules, clusters or complexes solvated by superfluid ⁴${}^4$He. The simulation takes into account “on-the-fly” the electronic structure and thus the chemical reactivity of the solutes, in conjunction with the Bose–Einstein statistics, and thus the superfluid character of this peculiar solvent. This enables investigations into cryochemical reactions taking place in helium nanodroplets, such as those used in helium nanodroplet isolation (HENDI) spectroscopy.     

Scale transition and enforcement of RVE boundary conditions in second‐order computational homogenization

Formulation of the scale transition equations coupling the microscopic and macroscopic variables in the second‐order computational homogenization of heterogeneous materials and the enforcement of generalized boundary conditions for the representative volume element (RVE) are considered. The proposed formulation builds on current approaches by allowing any type of RVE boundary conditions (e.g. displacement, traction, periodic) and arbitrary shapes of RVE to be applied in a unified manner. The formulation offers a useful geometric interpretation for the assumptions associated with the microstructural displacement fluctuation field within the RVE, which is here extended to second‐order computational homogenization. A unified approach to the enforcement of the boundary conditions has been undertaken using multiple constraint projection matrices. The results of an illustrative shear layer model problem indicate that the displacement and traction RVE boundary conditions provide the upper and lower bounds of the response determined via second‐order computational homogenization, and the solution associated with the periodic RVE boundary conditions lies between them. Copyright © 2007 John Wiley & Sons, Ltd.     

Aminocatalytic Strategy for the Synthesis of Optically Active Benzothiophene Derivatives

A novel approach for the stereoselective synthesis of benzothiophene derivatives with a fused dihydropyran moiety is demonstrated. The reaction of 2‐alkylidenebenzothiophene‐3(2H)‐ones with dienamines derived from α,β‐unsaturated aldehydes and chiral secondary amines proceeds according to the inverse‐electron‐demand hetero‐Diels–Alder pathway. The formation of the aromatic benzothiophene moiety is a driving force for the developed reaction cascade. Target products bearing three adjacent stereogenic centers are obtained in excellent yields and in a highly stereoselective manner.

     

A Novel Biocidal Nanocomposite: Spherical Silica with Silver Ions Anchored at the Surface

This article is devoted to a novel class of antimicrobial agents: nanocomposites composed of spherical silica and silver ions located at the silica’s surface with the assumed distribution. Such materials are in high demand due to the increasing threat from bacterial strains that are becoming resistant to currently known antibiotics. In particular, we focus on materials that make it possible to limit the growth of bacterial colonies on a variety of tactile surfaces. In this paper, we present a method for preparing a silica-based nanocomposite containing silver ions and the analysis of their antimicrobial properties. Our research revealed that the presence of tested nanocomposite induces very high oxidative stress in the bacteria cell, damaging and modifying bacterial DNA, creating oxidized guanines, cytosines, or adenines, which causes its very rapid destruction, leading to cell death.     

Age- and Lifespan-Dependent Differences in GO Caused DNA Damage in Acheta domesticus

The rising applicability of graphene oxide (GO) should be preceded by detailed tests confirming its safety and lack of toxicity. Sensitivity to GO of immature, or with different survival strategy, individuals has not been studied so far. Therefore, in the present research, we focused on the GO genotoxic effects, examining selected parameters of DNA damage (total DNA damage, double-strand breaks—DSB, 8-hydroxy-2′-deoxyguanosine-8-OHdG, abasic site—AP sites), DNA damage response parameters, and global methylation in the model organism Acheta domesticus. Special attention was paid to various life stages and lifespans, using wild (H), and selected for longevity (D) strains. DNA damage was significantly affected by stage and/or strain and GO exposure. Larvae and young imago were generally more sensitive than adults, revealing more severe DNA damage. Especially in the earlier life stages, the D strain reacted more intensely/inversely than the H strain. In contrast, DNA damage response parameters were not significantly related to stage and/or strain and GO exposure. Stage-dependent DNA damage, especially DSB and 8-OHdG, with the simultaneous lack or subtle activation of DNA damage response parameters, may result from the general life strategy of insects. Predominantly fast-living and fast-breeding organisms can minimize energy-demanding repair mechanisms.     

Technological aspects of sunflower biomass and brown coal co-firing

The technological problems occurring in the co-firing of biomass and brown coal (lignite) prompted this research project. During the fuel preparation, accidental self-ignition and explosions were several times reported by power plants operators. The aim of this study was to evaluate brown coal, sunflower husks and sunflower husk pellets as fuels for co-firing in energetic boilers. Sunflower husk had a lower ash content and calorific value than the pellets. The range of the combustion temperatures of the biomass (200–300 °C) was narrower than that of brown coal (200–800 °C). The formation of highly alkaline ash from the biomass resulted in the formation in boiler of agglomerates of ash. The elemental composition, thermogravimetric and biological analyses suggested that the pellets contained synthetic additives difficult to identify. The biological method was proposed for evaluating biomass additives. The use of additional agents in the pelletizing process may influence on the combustion parameters. Mixing biomass with brown coal may occasionally result in self-ignition in the logistic chain. Plastic additives and biological activity may contribute to self-ignition.     

Influence of Contact Surface Type on the Mechanical Damages of Apples Under Impact Loads

This paper presents an analysis of mechanical damage carried out on ‘Golden Delicious’ apple variety, which was subjected to impact loads during free drop against various rigid plates. For this purpose, an analysis of the contact pressure based on determined contours and surface pressure distributions at the contact point between the fruit dropped from various heights against fixed hard plates was performed. The impact test was conducted by means of Tekscan® system supported by computer verifying analysis. To obtain impact loads as well as their courses, the surface pressures and the bruise volumes were determined. Furthermore, use of ultra-thin pressure sensors allowed for determination of the characteristic shape of contact area and the impact of fruit onto rigid plate. The results showed that the impact of fruit against rigid surface (concrete, wood) generates high values of maximum surface pressure and the bruise volume, observed at dropping from 10 mm. A decrease in hardness of the test material (polyethylene foam) with decreasing maximum surface pressure approximately twice was noticed. The polyethylene foam is one of the best materials which protect fruit from mechanical damage, confirmed by the relation of bruise surface to contact surface, which did not exceed 35% during the impact at 150 mm. The results of proposed studies can contribute to developing of harvest, handling, and transport processes, aiming at reduction in losses among fruit growers and production costs, i.e., by improvement of transport method.     

Structural and electrical properties of Cr-doped SrTiO3 porous materials

Series of single-phase materials with assumed formula SrTi_1?xCr_xO₃ (where x = 0, 1, 4, 6 mol.%) were obtained by sol-gel method. The structure and microstructure of materials were characterised by X-ray diffraction and scanning electron microscopy methods. Moreover, the study of electrical properties and evaluation of chemical stability in CO₂/H₂O atmosphere was performed by electrochemical impedance spectroscopy and thermogravimery methods, respectively. The possibility of participation of Cr-doped strontium titanate in oxidation–reduction processes was analysed by temperature-programed reduction (TPR) and temperature-programed oxidation (TPOx) measurements. The changes of lattice parameters together with XPS analysis, the Seebeck coefficient measurements results and TPR profiles obtained for SrTi_1?xCr_xO₃ materials prove the presence of chromium on +3 and +6 oxidation stages. Thus, chromium can be treated as both acceptor- and donor-type dopant in the SrTiO₃ structure. The Cr³⁺/Cr⁶⁺ ratio strongly affects the electrical properties, as the change of conduction mechanism was observed. The results of performed stability test clearly indicate that incorporation of chromium into SrTiO₃ structure results with decrease of chemical stability in CO₂ atmosphere.     

ANN–supported control strategy for a solid oxide fuel cell working on demand for a public utility building

The idea of control strategy of SOFC operating to meet demand of a public utility building was presented. The strategy was formulated with the support of Artificial Neural Network. The network was used to predict the demand for electricity. The calculations were carried out on the example of a building of the Institute of Heat Engineering Warsaw University of Technology. The control strategy is influenced by various factors depending on changes in market conditions and operating characteristics of the cell. We can define different objective functions eg: working for own needs, for maximum profit and maximum service life. The article presents a simulation of SOFC operation for demand profile of the IHE building from the selected time period.