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Vol 44, No 12 (2025)
Элементарные физико-химические процессы
THE EXISTENCE REGIONS FOR TRANSCOMPLEX RECOMBINATION OF HEAVY IONS. OPACITY FUNCTIONS AND COMPLEXITY FUNCTIONS
Abstract
Within the framework of the quasiclassical trajectory method on semiempirical diabatic potential energy surfaces, we have considered the existence regions for transcomplex recombination RCs+ + Br– → CsBr + R (R = Kr, Xe, Hg) in the space of kinematic parameters for collision energies from 0.1 to 2.5 eV. In contrast to the existence regions for direct three-body recombination Cs+ + Br– + R → CsBr + R (R = Kr, Xe, Hg) we studied in previous works, the existence regions for transcomplex recombination at low collision energies (up to 0.3 eV) sometimes exhibit chaotic structure. We have proposed a quantitative measure of chaoticity of an existence region for transcomplex recombination based on the combinatorics of binary matrices (all the entries of which are equal to zero or one). The local minima of the opacity functions of transcomplex recombination at low collision energies are formed precisely due to chaotization of the existence regions for recombination.
Himičeskaâ fizika. 2025;44(12):3—19
3—19
ВЛИЯНИЕ ВНЕШНИХ ФАКТОРОВ НА ФИЗИКО-ХИМИЧЕСКИЕ ПРЕВРАЩЕНИЯ
EFFECT OF NANOCARBON ADDITIVES (GRAPHENE, FULLERITES) ON THE EFFICIENCY OF ENERGY-SATURATED COMPOSITIONS OF POROUS SILICON WITH BARIUM AND SODIUM PERCHLORATES UNDER THE TREATMENT OF PULSED ELECTRON BEAM
Abstract
The paper presents the results of experiments on the ignition of samples by high-current beam of nanosecond duration of energy-saturated composites (ENC). ENC based on porous silicon with two oxidizing agents – barium perchlorate and sodium perchlorate, and two additives – graphene and fullerites. It was found that, with some probability, the additives are peculiar triggers of phase transformations in brass caps that contained the pressed energy-saturated composite.
Himičeskaâ fizika. 2025;44(12):20—24
20—24
Kinetics and mechanism of chemical reactions, catalysis
QUANTUM CHEMICAL SIMULATION OF REACTIONS IN A NANOGOLD–HYDROGEN–CARBON-OXIDE–OXYGEN SYSTEM
Abstract
The energy budget is calculated for the elementary steps involved in the reaction between carbon oxide and the gold hydride (H–Au3–H)– producing (HCO–Au3–HCO)–. The hydride (H–Au3–H)– is formed by adsorption of H2 on the simplest negatively charged gold cluster, Au3
–. A detailed mechanism is proposed for reaction between O2 and (HCO–Au3–HCO)–, and the energy budget is calculated for the elementary steps involved in the production of (Au3–CO)–, H2O, and CO2. Based on the calculated results, an explanation is proposed for the experimental data on interaction of hydrogen, carbon oxide, and oxygen with gold nanoparticles deposited on pyrolytic graphite. Since the gold nanoparticles located on graphite are negatively charged, the calculations are performed accordingly for negatively charged gold-containing particles.
Himičeskaâ fizika. 2025;44(12):25—29
25—29
ANTIOXIDANT ACTIVITY OF NITROXYL RADICALS DURING THE OXIDATION OF TETRAHYDROFURAN IN AQUEOUS SOLUTION
Abstract
The kinetics of tetrahydrofuran oxidation inhibited by nitroxyl radicals in aqueous solution was studied, the rate constants and inhibition coefficients were determined. The key reaction determining the antioxidant activity is the interaction of nitroxyl radicals with peroxide radicals of the substrate. This is confirmed by the correlation between the logarithm of the inhibition rate constants and the reduction potential of the oxoammonium cation/nitroxyl radical pair, as well as by high inhibition coefficients for compounds with low values of this potential.
Himičeskaâ fizika. 2025;44(12):30—36
30—36
Combustion, explosion and shock waves
STUDY OF THE FLAME PROPAGATION SPEED OF A MIXTURE OF HYDROGEN AND FLUORINE
Abstract
Measurements of the flame propagation speed of H2/F2/O2/He mixtures were carried out. The effect of the concentration of molecular hydrogen on the combustion rate has been studied. The lower concentration limit of hydrogen for the existence of combustion under the specified experimental conditions has been obtained. A model of chemical and gas-dynamic processes for calculating the combustion rate has been developed and the calculation results have been compared with the obtained experimental data. Additional processes are proposed, which can improve the coincidence of calculated and experimental data.
Himičeskaâ fizika. 2025;44(12):37-44
37-44
INFLUENCE OF MECHANICAL ACTIVATION, SAMPLE COMPRESSION AND ALUMINUM CONTENT IN THE METAL BINDER ON COMBUSTION PROCESS AND PHASE COMPOSITION OF SYNTHESIS PRODUCTS IN THE (Ti+2B)+(Fe+Co+Cr+Ni+Alx) SYSTEM
Abstract
The work is devoted to the study of the influence of mechanical activation, the content of aluminum in the metal binder Fe+Co+Cr+Ni+Alx, and compression of samples on the combustion rate, the change in the length of the samples during the synthesis, the morphology and phase composition of the combustion products in the system (Ti+2B)+(Fe+Co+Cr+Ni+Alx). Two stages of change in the length of samples from the initial mixtures were recorded: elongation during combustion and shrinkage after combustion. The composite material, which contains high-entropy alloy and TiB2, was obtained by SHS method. With an increase in x in the combustion products of mixtures (Ti+2B)+(Fe+Co+Cr+Ni+Alx), the content of the solid solution phase based on γ-Fe with an FCC-lattice decreased and the content of the solid solution based on α-Fe with a BCC-lattice increased. After mechanical activation, the phase composition of combustion products changes.
Himičeskaâ fizika. 2025;44(12):45-57
45-57
Chemical physics of biological processes
NATURE OF THE SELECTIVE CYTOFOXITY OF HETEROPOLYCOMPOUNDS
Abstract
For the first time, conditions have been found under which a unique combination of anticancer properties of Keggin heteropoly acids (KHPA) and their simplest salts is observed – high and selective cytotoxic activities (at the level of IC50 < 100 μM and IS50 > 3). To describe the nature of the observed dependencies, a molecular model of pore formation in bilayer lipid membranes by multiply charged anions was proposed. Analysis of the consequences arising from the proposed model led to the conclusion about the possibility of increasing the anticancer activity of KHPA by increasing their anionic charges.
Himičeskaâ fizika. 2025;44(12):58-68
58-68
Chemical physics of polymeric materials
IDENTIFICATION OF FOREIGN PARTICLES FROM THE GAS-AIR PASS OF A GAS TURBINE ENGINE BY IR-FOURIER-SPECTROSCOPY
Abstract
The article shows the possibility of using the IR - Fourier spectroscopy method to identify foreign particles found in the gas-air tract of gas-turbine engines of aircraft. The results of a comparative analysis of their (particles) IR- spectra, IR-spectra of various rubber technical parts, polymer products and materials used in their manufacture confirmed that the identified particles are fragments of carbonized rubber from aircraft tires as a result of exposure to high temperatures.
Himičeskaâ fizika. 2025;44(12):69-77
69-77
Химическая физика атмосферных явлений
DYNAMICS OF EXCITED STATES OF CH2OO, CH3CHOO AND (CH3)2COO KRIEGE INTERMEDIATES
Abstract
Carbonyl oxides, or Criegee intermediates, are chemically active compounds that readily react with other atmospheric components, promoting the formation of OH and CH3 radicals, nitrogen oxides, aldehydes, hydrogen peroxide, and various acids. In this work, we consider the physicochemical processes involving electronically excited states of three simple Criegee intermediates: CH2OO, CH3CHOO and (CH3)2COO. In addition to the ground state S0, the calculation scheme included four low-lying excited electronic states: S1 (nπ*), S2 (ππ*), S3 (nπ*), and S4 (ππ*). It was found that the optical transitions S0→S2 and S0→S4 have comparatively large dipole moments; therefore, they are observed in the absorption spectra of these compounds and play a key role in atmospheric processes. Analysis of the PES structures corresponding to these excited states, their relative arrangement, local minima and maxima, as well as intersection points, showed that under photoexcitation in typical atmospheric conditions the most probable chemical reaction is direct O—O bond cleavage in the S2 (ππ*) or S4 (ππ*) states, leading to oxygen atom detachment O(1D). Under more complex conditions, when the molecule possesses a sufficient amount of internal energy, transitions to lower-lying electronic states are possible, whose equilibrium geometries strongly differ from the initial ones. This results in the release of a large amount of energy and subsequent relaxation of the molecule into the ground electronic state S0.
Himičeskaâ fizika. 2025;44(12):78-89
78-89
METHOD FOR EVALUATING THE EFFICIENCY OF HYPERSPECTRAL IMAGING INSTRUMENTATION FOR DETECTING GAS CLOUDS AND PLUMES
Abstract
The releases of toxic or explosive gases have a negative impact on the environment and pose a serious threat to the life and health of industrial workers, as well as to the population living in areas adjacent to the industrial facilities. Modern technologies make it possible to remotely and promptly detect such threats, thereby preventing potential accidents and disasters. This work presents a novel methodology for simulating the detection of a gas cloud resulting from a leak at an industrial infrastructure line under open atmospheric conditions. The approach includes the synthesis of observation scenarios in the radiation wavelength range of 300–2500 nm, taking into account the peculiarities of its detection utilizing hyperspectral imaging instrumentation (HSI). Using the example of sulfur dioxide leak detection via a neural network algorithm based on a Siamese neural network, it has been demonstrated that an SO2 cloud can be remotely identified using HSI operating in the 330–700 nm range with a spectral resolution of 1 nm.
Himičeskaâ fizika. 2025;44(12):90-108
90-108
Short Communication
INFLUENCE OF SOLVENTS ON THE STRUCTURE AND SENSORY PROPERTIES OF INDIUM OXIDE PRODUCED BY THE HYDROTHERMAL METHOD
Abstract
In2O3 nanopowders were synthesized by the hydrothermal method using various solvents: water, alcohol and ethylene glycol. The nature of the solvent determines the phase composition, structure and morphology of the material, which affects the electrophysical properties of indium oxide. In2O3 obtained using ethanol demonstrates the maximum sensory response to hydrogen.
Himičeskaâ fizika. 2025;44(12):109-112
109-112