Spin–Spin Artificial DNA Intercalated with Silver Cations: Theoretical Prediction

The indirect nuclear spin–spin coupling constants of Ag⁺ cation intercalated between imidazole rings in DNA chains are calculated by means of DFT with relativistic effects taken into account by the use of the zeroth‐order regular approximation Hamiltonian (DFT‐ZORA). The calculations model how the ¹J(¹⁵N,¹⁰⁹Ag) coupling constant is affected by different types of geometry deformations and by the presence of water, which is simulated by means of the polarizable continuum model and explicitly present water molecules. Calculations for systems containing two and three imidazole pairs are also carried out to model the influence of stacking interactions. The computed ¹J(¹⁵N,¹⁰⁹Ag) spin–spin coupling constant is in the range of 85–105 Hz (depending on the computational model) and is in good agreement with the experimental value (ca. 92 Hz). This coupling constant is very little affected by the presence of solvent, stacking interactions, and geometry deformations. Such behavior is explained by visualization of the coupling path by means of coupling energy density (CED). Bigger models allow the coupling constant between two adjacent silver ions to be computed, and give a value of approximately 1 Hz, which is probably too small to be of practical interest. The ²J(¹⁵N,¹⁵N) value is calculated to be about 2.5 Hz, and is therefore of measurable magnitude.     

Donor‐π‐Acceptors Containing the 10‐(1,3‐Dithiol‐2‐ylidene)anthracene Unit for Dye‐Sensitized Solar Cells

Two donor–acceptor molecular tweezers incorporating the 10‐(1,3‐dithiol‐2‐ylidene)anthracene unit as donor group and two cyanoacrylic units as accepting/anchoring groups are reported as metal‐free sensitizers for dye‐sensitized solar cells. By changing the phenyl spacer with 3,4‐ethylenedioxythiophene (EDOT) units, the absorption spectrum of the sensitizer is red‐shifted with a corresponding increase in the molar absorptivity. Density functional calculations confirmed the intramolecular charge‐transfer nature of the lowest‐energy absorption bands. The new dyes are highly distorted from planarity and are bound to the TiO₂ surface through the two anchoring groups in a unidentate binding form. A power‐conversion efficiency of 3.7 % was obtained with a volatile CH₃CN‐based electrolyte, under air mass 1.5 global sunlight. Photovoltage decay transients and ATR‐FTIR measurements allowed us to understand the photovoltaic performance, as well as the surface binding, of these new sensitizers.     

Kinetics of exothermal decomposition of some ketone-2,4-dinitrophenylhydrazones

In this study, the thermal stability and exothermal decomposition of some ketone-2,4-dinitrophenylhydrazones have investigated using the DSC technique. The synthesized and purified crystalline solids are thermally stable and start to decompose after melting. Non-isothermal DSC curves, recorded at several heating rates, were used to evaluate the melting properties and the kinetics of thermal decomposition. The isoconversional and model-fitting methods were applied to determine the activation parameters from the common analysis of multiple curves measured at different heating rates. Based on the results of the model??free method, a kinetic model was derived, and the kinetic parameters were obtained by means of a multivariate nonlinear regression. The results are discussed in relation to the effect of the ketone structure.     

Modelling relation between oxidation resistance and tribological properties of non-toxic lubricants with the use of artificial neural networks

The lubricants based on vegetable oils, as environmental friendly, are urgently sought. However, in addition to ecological characteristics, the lubricating properties have to be met. To meet these requirements the active additives influencing the lubricating properties and oxidation resistance are used. The useful lifetime of lubricants is determined largely by their abilities to resist oxidation. The article presented the results of new, ecological lubricants development. The oxidation performances of different developed lubricants have been tested. The experimentally determined oxidation stability of the compositions based on vegetable oils are presented. Analysed oxidation onset temperature was obtained from the differential scanning calorimetry (DSC) curves, which provides the rapid prediction of the oxidative stability of lubricants. Besides the lubricating composition based on vegetable oils, the developed greases-based mineral, or synthetic oil were investigated. The properties of these greases were evaluated using the measurement of parameters describing structure (penetration) and resistance to high temperature (dropping point). The lubricating properties of both the greases and vegetable oil compositions were tested on four-ball testing machine. In the results of the modelling of the lubricating properties the neural network models for the both types of the lubricants were developed. A discussion of the research results and analysis of models validity is given below. The experimental results are compared with the calculated using the neural models. An acceptable agreement was achieved.     

Effect of composition and drying method on glass transition temperature,water sorption characteristics and surface morphology of newly designed β-lactoglobulin/retinyl palmitate/disaccharides systems

Epoxy-based nanocomposites containing different concentrations (0–3%) of surface-modified graphene nanosheets (GNS) with 3-aminopropyltriethoxysilane were prepared and their thermal and mechanical properties including dynamic mechanical analysis, tensile strength, hardness, and abrasion tests were evaluated in order to have a database for thermo-mechanical properties of epoxy nanocomposites. The main aim of this study was to understand the optimum percentage of GNS which would perform the best reinforcing influence on mechanical and physical performance of an epoxy nanocomposite. The results explain how applying the analysis of variance (ANOVA) method as a useful tool in optimization of GNS concentration in preparation of high-performance epoxy-based nanocomposites.     

Structure and thermal properties of the fritted glazes in SiO<Subscript>2</Subscript>–Al<Subscript>2</Subscript>O<Subscript>3</Subscript>–CaO–MgO–Na<Subscript>2</Subscript>O–K<Subscript>2</Subscript>O–ZnO system

In this work, the structure and thermal properties of aluminosilicate fritted glazes in SiO₂–Al₂O₃–CaO–MgO–Na₂O–K₂O–ZnO system with (4.0 mol%) and without addition of ZnO were examined by GIXRD, FTIR, MAS-NMR and thermal methods (DTA, DIL). It has been found that the all experimental glazes are amorphous material (transparent glazes). On the base of spectroscopic investigations, it was found that zinc ions exist in the network glazes in the octahedral coordination—Zn²⁺ ions play a network modifier role in structure of glazes. An analysis of the data obtained from thermal tests showed that addition of ZnO into chemical composition results in decrease in glass transition temperature value (T _g) for all glazes (DTA, DIL). The coefficient of thermal expansion (α) is decreased as the whole measurement range for one series of fritted glazes.     

Polyaniline-coated silica gel

Silica gel microspheres 7 and 15 μm in diameter were coated with an overlayer of polyaniline camphorsulfonate or hydrochloride during the oxidative polymerization of aniline. Coated silica gel and polyaniline precipitate were separated using a difference in sedimentation rate. In an alternative approach, the microspheres were modified with polyaniline in the presence of 35 nm colloidal silica. This technique prevented the macroscopic precipitation of polyaniline. Coatings of neat, 3-aminopropyl- and octadecyl-modified silica gel with polyaniline hydrochloride were compared. The surface composition of coated microspheres was characterized by X-ray photoelectron spectroscopy. Potential applications of particles in electrorheology, organic catalysis, and in modeling of conductivity behavior in composites are demonstrated.     

Determination of ascorbic acid and its degradation products by high‐performance liquid chromatography‐triple quadrupole mass spectrometry

This study describes application of liquid chromatography coupled with triple quadrupole mass spectrometry (LC‐MS) for evaluation of vitamin C stability, the objective being prediction of the degradation products. Detection was performed with an UV detector (UV‐Vis) in sequence with a triple‐quad mass spectrometer in the multiple reaction mode. The negative ion mode of ESI and MS‐MRM transitions of m/z 175→115 (quantifier) and 175→89 (qualifier) for ascorbic acid was used. All the validation parameters were within the range of acceptance proposed by the Food and Drug Administration. The method was fully validated in terms of linearity, LOD, LOQ, accuracy, and interday precision. Validation experiments revealed good linearity with R² = 0.999 within the established concentration range, and excellent repeatability (9.3%). The LOD of the method was 0.1524 ng/mL whereas the LOQ was 0.4679 ng/mL. LC‐MS methodology proves to be an improved, simple, and fast approach to determining the content of vitamin C and its degradation products with high sensitivity, selectivity, and resolving power within 6 minutes of analysis.     

Silicon solar cells with Al2O3 antireflection coating

The paper presents the possibility of using Al₂O₃ antireflection coatings deposited by atomic layer deposition ALD. The ALD method is based on alternate pulsing of the precursor gases and vapors onto the substrate surface and then chemisorption or surface reaction of the precursors. The reactor is purged with an inert gas between the precursor pulses. The Al₂O₃ thin film in structure of the finished solar cells can play the role of both antireflection and passivation layer which will simplify the process. For this research 50×50 mm monocrystalline silicon solar cells with one bus bar have been used. The metallic contacts were prepared by screen printing method and Al₂O₃ antireflection coating by ALD method. Results and their analysis allow to conclude that the Al₂O₃ antireflection coating deposited by ALD has a significant impact on the optoelectronic properties of the silicon solar cell. For about 80 nm of Al₂O₃ the best results were obtained in the wavelength range of 400 to 800 nm reducing the reflection to less than 1%. The difference in the solar cells efficiency between with and without antireflection coating was 5.28%. The LBIC scan measurements may indicate a positive influence of the thin film Al₂O₃ on the bulk passivation of the silicon.