Objectives. The study aims to investigate the effectiveness of the use of various options for organizing the process of diabatic distillation in the separation of a mixture of acetone-toluene-n-butanol by extractive distillation using dimethylformamide as an entrainer in a scheme with preliminary separation of azeotropic components.

Methods. As the main research method, mathematical modeling in the Aspen Plus V. 12 software package was used. As a model for describing vapor-liquid equilibrium, the local composition Non-Random Two Liquid equation model was used. Parametric optimization of diabatic schemes was carried out according to the criterion of reduced energy costs.

Results. Based on the scheme for extractive distillation of an acetone-toluene-n-butanol mixture with preliminary separation of azeotropic components, five options for organizing diabatic distillation schemes were considered, both with and without use of a compressor to reach a required flows temperature.

Conclusion. It is shown that the use of diabatic schemes in the extractive distillation of a acetone-toluene-n-butanol mixture with dimethylformamide makes it possible to diminish the reduced energy costs by 8.9-43.5%. Meanwhile the maximum reduction in energy consumption is achieved in a scheme where upper vapor flows of two other columns are used to heat the azeotropic components separating column.

Objectives. The study set out to determine the equilibrium parameters of the 3,4-dicyanofuroxan molecule by means of molecule geometry optimization by quantum chemistry methods, verify the adequacy of the methods used, and compare the obtained results with X-ray diffraction analysis (XRD) and gas electron diffraction (GED) data.

Methods. Quantum chemical calculations were carried out using B3LYP, MP2, and CCSD(T) methods with 6-31G(d,p), cc-pVTZ, and aug-cc-pVTZ basis sets.

Results. The equilibrium molecular structure of 3,4-dicyanofuroxan was refined by means of quantum chemical calculations using the Gaussian09 program. The geometrical parameters were compared with the structure of this compound in the solid phase and a number of related compounds in gas and solid phases. It was theoretically established that the planar equilibrium structure of the dicyanofuroxan molecule has CS symmetry. The structure of the free dicyanofuroxan molecule was found to differ depending on the phase. The B3LYP and CCSD(T) methods describe the molecular structure of dicyanofuroxan more accurately than the MP2 method. A regularity was revealed, according to which an increase in the basis, as a rule, leads to a better agreement of the geometry, regardless of the functional.

Conclusions. The calculations performed are in good agreement with the literature data and results of joint analysis by GED and XRD. The effect of cyano substituents on the ring geometry is observed in comparison with the literature data for the dicyanofuroxan molecule. For the molecule in question, it is better to use the B3LYP/aug-cc-pVTZ method. The values of geometric parameters obtained by this method are in better agreement with the structure in the gas phase. The discrepancies with the experimental XRD results may be due to interactions in the crystal structure. Differences in the geometric parameters obtained on the basis of different functionals and bases make this molecule interesting for experimental structural studies using GED or microwave spectroscopy, which will permit the identification of optimal methods and bases for obtaining the geometric parameters of furoxan class molecules.

Objectives. To identify general principles for the design of dispersed-filled polymer composite materials (DFPCMs) with different generalized and reduced parameters, as well as types of disperse structure with high fire resistance; to develop an algorithm for the creation of non-combustible polymer composites with flame-retardant fillers.

Methods. Scanning electron microscopy and laser diffraction were used to assess the shape, size, and particle size distribution of flame retardants. According to the presented classification of DFPCMs by structural principle, standard bar samples were obtained to determine the oxygen index (OI) and the fire resistance category.

Results. For the MFS-2 (medium filled system) and HFS (high filled system) structure types, the maximum resistance to burning (category V-0) is achieved with a generalized parameter of ® ≤ 0.40 volume fractions; the OI value increases in 2 times (up to ~40%) in relation to the polymer matrix.

Conclusions. In order to obtain a flame retardant DFPCMs (OI = 40%, category V-0) based on ethylene vinyl acetate with OI = 20% and magnesium hydroxide (brucite), the amount of water vapor released during the decomposition of the flame-retardant filler should be at least ~250 mL/g with a coke residue ~32%. A developed algorithm for calculating compositions and generalized parameters for the creation of DFPCMs having a predetermined type of disperse structure and high resistance to burning is presented.

Objectives. To obtain and study the properties including degradability of polymer composite materials (PCM) based on low-density polyethylene (LDPE) obtained by introducing an environmentally friendly additive comprising an oxo-decomposing additive (ODA) based on an amphiphilic polymer-iron metal complex, which accelerates the process of polymer degradation.

Methods. PCMs based on LDPE and ODA were produced by processing in laboratory extruders in the form of strands, granules, and films. Thermodynamic properties were determined by differential scanning calorimetry in the temperature range 20-130 °C. In order to assess the performance characteristics (physical and mechanical properties) of the PCM, tensile strength and elongation at break were determined. The biodegradability of PCM was evaluated by Sturm's method, with the biodegradation index being determined by the amount of CO₂ gas released as a result of microorganism activity, as well as composting by placing the PCMs for six months in biohumus. Changes in physical and mechanical properties and water absorption of the films during storage were evaluated. The photochemical degradability of the PCM was determined by exposing it to ultraviolet radiation for 100 h (equivalent to approximately one year of exposure of the films under natural conditions). The appearance of the composite samples following removal from the biohumus was determined using an optical microscope with ×50 magnification in transmitted and reflected light.

Results. Following biodegradation by composting, the physical and mechanical properties of PCMs decrease by an average of 40.6%. This is related to the structural changes that occur in composites during storage in biohumus, i.e., the formation of a looser structure due to the development of large clusters of microorganisms that affect the formation of microcracks. It leads to the stage of fragmentation of the polyethylene matrix and indicates the progress of biological degradation of composites. In this case, the water absorption of the composite samples was 63% after 96 h of exposure. The biodegradability index determined by the Sturm method after 28 days of bubbling had changed by 82%, indicating an intensive biodegradation process. Exposure to ultraviolet radiation for 96 h resulted in the complete destruction of the PCMs, which turned into small “flakes.” This method is the most effective for the degradation of LDPE- and ODA-based PCMs.

Conclusions. According to the results of the study of ODA-containing PCMs based on an amphiphilic polymer-iron metal complex, the tested filler-modifier can be recommended for the production of PCMs offering an accelerated degradation period.

Objectives. The main aim of this review is to summarize the existing knowledge on the use of X-ray photoelectron spectroscopy (XPS) for the characterization of nanoparticles and nanomaterials.

Results. XPS or electron spectroscopy for chemical analysis can provide information on the qualitative and quantitative composition, valence states of the elements of the samples under study, the chemical composition of the surface and interfaces that determine the properties of nanoparticles and nanostructured materials. The review describes the role of several different methods for the characterization of nanomaterials, highlights their advantages and limitations, and the possibilities of an effective combination. The main characteristics of XPS are described. Various examples of its use for the analysis of nanoparticles and nanomaterials are given in conjunction with additional methods to obtain complementary information about the object under study.

Conclusions. XPS provides depth information comparable to the size of nanoparticles (up to 10 nm depth from the surface) and does not cause significant damage to the samples. Two disadvantages of XPS analysis are sample preparation requiring a dry solid form without contaminations and data interpretation. XPS provides information not only on the chemical identity, but also on the dielectric properties of nanomaterials, recording their charging/discharging behavior. Chemical information from the surface of nanoparticles analyzed by XPS can be used to estimate the thickness of nanoparticle coatings. XPS has a high selectivity, since the resolution of the method makes it possible to distinguish a characteristic set of lines in the photoelectron spectrum at kinetic energies determined by the photon energy and the corresponding binding energies in elements. The intensity of the lines depends on the concentration of the respective element. Obtaining a sufficiently complete picture of the properties of nanomaterials requires the use of a group of complementary instrumental methods of analysis.