{"title":"Modeling Gold According to the Embedded Atom Model","authors":"D. K. Belashchenko","doi":"10.1134/S0036024425701304","DOIUrl":"10.1134/S0036024425701304","url":null,"abstract":"<p>Pair contributions to EAM potentials at temperatures of 1423, 1573, 1773, and 1973 K are calculated according to Schommers’ algorithm using Waseda’s pair correlation functions of liquid gold. The parameters of the embedding potential are found with the data for the temperature dependences of the density, energy, and compressibility of liquid gold. The diffraction data at 1973 K are not sufficiently accurate for further calculations. It is shown that the EAM potential calculated at 1423 K allows the construction of fairly adequate models of gold at temperatures up to 3000 K. The calculated coefficients of self-diffusion are 25–30% lower than those obtained on the basis of the effective medium theory, but the computer calculations of atomic mobility are generally in good agreement.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1894 - 1902"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Mixed-Ligand Complexation of Nickel(II) and Zinc Cations with Histidine, Lysine, and Arginine in Aqueous Solutions","authors":"Y. E. Karaseva, D. F. Pyreu","doi":"10.1134/S0036024425701201","DOIUrl":"10.1134/S0036024425701201","url":null,"abstract":"<p>The formation of mixed-ligand complexes of various compositions in M(II) systems is studied by means of pH-metry and spectrophotometry. <i>L</i>-histidine (His)–L (M = Ni, Zn; L = <i>L</i>-lysine (Lys), <i>L</i>-arginine (Arg)) and their constants of formation were calculated at 298.15 K and ionic strength <i>I</i> = 0.5 mol/L (KNO<sub>3</sub>). The ligand dentacy is estimated on the basis of a comparative analysis of the constants of proportionation reactions, and the most likely way of coordinating amino acid residues in the composition of mixed complexes is suggested.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1794 - 1800"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161341","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
I. I. Yurasova, L. N. Muravyova, A. R. Ibragimov, N. N. Kuznetzov
{"title":"Effect of the Rate of Mixing on Kinetic and Morphological Parameters of the Growth of Amorphous Silica Nanospheres Obtained According to Stöber","authors":"I. I. Yurasova, L. N. Muravyova, A. R. Ibragimov, N. N. Kuznetzov","doi":"10.1134/S0036024425701286","DOIUrl":"10.1134/S0036024425701286","url":null,"abstract":"<p>Real-time calorimetric and conductometric analyses are used in synthesizing silica globules. The dependence of the initial rate of the sol synthesis reaction on the rate of the reaction mixture mixing is obtained. Regions of mixing that correspond to the diffusion and kinetic characters of synthesis are revealed in the ratio of components Si(OC<sub>2</sub>H<sub>5</sub>)<sub>4</sub> : H<sub>2</sub>O : NH<sub>3</sub>⋅H<sub>2</sub>O − 0.2 : 18.9 : 2.0 (mol L<sup>−1</sup>). The kinetic region lies in the range of mixing frequencies 7–23 Hz, of which the rate of the constant process and quality of grown nanospheres are characteristic, and the range of diffusion up to 7 Hz with varying parameters of synthesis. SEM photographs of samples are analyzed, and their average dimensions and deviations from them are determined for different rates of mixing. Morphological defects of nanospheres grown in the mode of diffusion synthesis are noted.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1876 - 1881"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. S. Tatevosyan, A. V. Bunyakin, S. S. Kostyuchenko, S. N. Alekseenko, A. E. Muronov, Z. O. Katani
{"title":"meta-Analysis of Acid-Base and Redox Processes within the Mitochondrial Matrix, Cytoplasm, Intercellular Medium, and Blood Based on the Tensor Approach","authors":"A. S. Tatevosyan, A. V. Bunyakin, S. S. Kostyuchenko, S. N. Alekseenko, A. E. Muronov, Z. O. Katani","doi":"10.1134/S0036024425701390","DOIUrl":"10.1134/S0036024425701390","url":null,"abstract":"<p>The acid-base balance (ABB) is the most important indicator of homeostasis; over the past half century, it has been assessed in clinical practice following the Boston or Copenhagen schools or relying on the physicochemical interpretation proposed by P. Stewart, which changed the emphasis from direct pH values to the generalized state of the electrochemical equilibrium of blood. Today, it is generally recognized that all the three approaches to assessing the ABB have weaknesses and do not have convincing clinical advantages. Since it was experimentally established that with metabolic acidosis, 57% of buffering occurs intracellularly, it is more appropriate to consider the ABB not as a purely isolated blood indicator, but within the framework of energy metabolism (dissimilation), which is the consequence of redox reactions within the mitochondrial matrix, intermembrane space, and cell cytoplasm; this can be solved by mathematical modeling. The use of tensor notation for mathematical model equations is not only the adoption of standardization rules, but a far-reaching ideology of invariance of these equations (preservation during the transformations of a certain group). The present study shows that the acid-base and redox homeostasis in mathematical model equations can be interpreted as “free-play” (variations within the established boundaries during the transformations of a certain type) for specially formulated tensor invariants.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1973 - 1983"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Enthalpies of Formation of Crystal Hydrates Mn(CH3SO3)2⋅2H2O, Co(CH3SO3)2⋅4H2O, and Ni(CH3SO3)2⋅4H2O","authors":"E. V. Belova, L. A. Tiflova, M. V. Zhiryakova","doi":"10.1134/S0036024425701134","DOIUrl":"10.1134/S0036024425701134","url":null,"abstract":"<p>Crystalline hydrates Mn(CH<sub>3</sub>SO<sub>3</sub>)<sub>2</sub>⋅2H<sub>2</sub>O, Co(CH<sub>3</sub>SO<sub>3</sub>)<sub>2</sub>⋅4H<sub>2</sub>O, and Ni(CH<sub>3</sub>SO<sub>3</sub>)<sub>2</sub>⋅4H<sub>2</sub>O are synthesized and identified via X-ray diffraction, inductively coupled plasma atomic emission spectroscopy, and thermogravimetry. Solution calorimetry is used to determine the enthalpies of dissolution in water at 298.15 K, and the standard enthalpies of formation of crystal hydrates of manganese, cobalt, and nickel methanesulfonates are calculated. The contribution from the enthalpy of the methanesulfonate ion to that of the formation of crystalline methanesulfonate in an additive scheme is estimated from the obtained data.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1730 - 1735"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161500","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
S. V. Valueva, L. N. Borovikova, M. E. Vylegzhanina
{"title":"Effect of a Polymer Stabilizer’s Structure on the Spectral and Morphological Characteristics of Radachlorine in Selenium-Containing Nanosystems","authors":"S. V. Valueva, L. N. Borovikova, M. E. Vylegzhanina","doi":"10.1134/S0036024425701274","DOIUrl":"10.1134/S0036024425701274","url":null,"abstract":"<p>UV/visible spectroscopy, atomic force microscopy (AFM), and luminescence are used in comparative studies of the new triple selenium-containing nanosystems (SCNs) based on photosensitizer Radachlorine (Rd) and amphiphilic molecular brushes (graft copolymers) with polyimide or cellulose main chains and polymethacrylic acid (PMAC) side chains. The effect a graft copolymer’s structure has on the spectral and dimensional characteristics of amphiphilic molecular brushes loaded with selenium and Rd NPs is established. It is found that amphiphilic molecular brushes prevent the association of selenium NPs in the solution, producing discrete spherical nanostructures. It is suggested that triple SCNs are due mainly to steric stabilization of the selenium NPs by macromolecules of the brushes and the embedding of the selenium NPs inside the Rd porphyrin ring according to the type of metal–porphyrin complexes. The diameter of the selenium nanoparticles and the quantum yield of luminescence are calculated for SCNs.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1866 - 1875"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161194","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Alev Er, Zeynep C. Onem, Sefa Celik, Aysen E. Ozel, Sevim Akyuz
{"title":"The Significance of Doxylamine, an Antihistamine Compound, in the Context of Its Potential Efficacy against COVID-19: Conformational Analysis, Molecular Docking, and Molecular Dynamics Studies","authors":"Alev Er, Zeynep C. Onem, Sefa Celik, Aysen E. Ozel, Sevim Akyuz","doi":"10.1134/S0036024425701249","DOIUrl":"10.1134/S0036024425701249","url":null,"abstract":"<p>SARS-CoV-2 initiates infection by binding its surface spike glycoprotein to the ACE2 receptor on the human cell surface, facilitating the entry of its genetic material into the human cell. Due to the pivotal role of the spike protein in this infection mechanism, in this study the versatility of the bioactivity of the doxylamine molecule was investigated, and by theoretical molecular modeling studies its potential of blocking the entry of the spike protein into human cells was revealed. In the initial phase of this investigation, conformational analysis of doxylamine was executed employing the PM3 method, yielding six stable conformations. Subsequently, the lowest energy conformation obtained was subjected to optimization at the DFT/B3LYP/6-31++G(<i>d</i>,<i>p</i>) level of theory. Vibrational wavenumbers, highest occupied and lowest unoccupied molecular orbitals, and molecular electrostatic potential for the most stable conformer of doxylamine were computed using the DFT/B3LYP/6-31++G(<i>d</i>,<i>p</i>) level of theory. For docking studies firstly, the optimization by energy minimization feature of the YASARA structure program was employed to both ligand and the ligand-free receptor obtained from the protein databank. Molecular docking simulations were adeptly employed to identify potential compounds with doxylamine anticipated to demonstrate inhibitory activity against the spike protein of SARS-CoV-2. Molecular docking study of doxylamine was conducted with spike receptor-binding domain (RBD) of SARS-CoV-2 (PDB ID: 6M0J). Furthermore, ligand-receptor interactions were scrutinized through a molecular dynamics (MD) simulation lasting 125 ns to verify the stability of doxylamine within the ACE2 binding site.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1828 - 1842"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
E. R. Ovsyannikova, O. N. Khokhlova, V. Yu. Khokhlov
{"title":"Quantum Chemical Modeling of Intermolecular Aromatic Interaction between Amino Acids and Sorbents","authors":"E. R. Ovsyannikova, O. N. Khokhlova, V. Yu. Khokhlov","doi":"10.1134/S0036024425701225","DOIUrl":"10.1134/S0036024425701225","url":null,"abstract":"<p>Results are considered from quantum chemical modeling of intermolecular interaction between hydrophobic amino acids (phenylalanine and tryptophan) and the aromatic element of a sorbent matrix to which the main contribution is made by π–π interaction. It is established that parallel and T-shaped arrangement of aromatic structures of the amino acids and sorbent relative to one another are obtained for both amino acids. A T-variant arrangement is also obtained for tryptophan, with the heteroatom of the amino acid radical oriented toward the ring of the sorbent matrix. Results are examined from quantum-chemical modeling the formation of the second layer of sorption in the sorbent due to π–π interaction, and the energy and geometric characteristics of the specified systems are analyzed.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1814 - 1820"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. V. de Vekki, Yu. T. Vigranenko, O. V. Matusevich
{"title":"Luminescence Analysis of the Photoelimination of the Sulfo Group of 4-Methyl-1-sulfoanthracene in Aqueous Solutions of Perchloric Acid","authors":"A. V. de Vekki, Yu. T. Vigranenko, O. V. Matusevich","doi":"10.1134/S0036024425701377","DOIUrl":"10.1134/S0036024425701377","url":null,"abstract":"<p>Using photochemistry and luminescence analysis methods, it is shown that 4-methyl-1-sulfo-anthracene eliminates the sulfo group with an α-methylanthracene yield of ~70% upon irradiation with the light of a DRSh-1000 mercury-arc bulb-shaped lamp in a 47–65% perchloric acid medium. This elimination is a single-photon process involving the S<sup>1</sup> singlet level, which undergoes deactivation faster than the sulfo group undergoes elimination. The sulfo group is hydrolyzed under conditions of specific acid catalysis; at a high acidity of the medium (<i>H</i><sub>0</sub> < −2), the reaction occurs without affecting the <i>meso</i>-position of the anthracene ring. The quantum yields of the dissociated and nondissociated 4-methyl-1-sulfoanthracene species, the activation energies for photodesulfurization and luminescence quenching, the lifetime of the excited state of the molecule, and the constants of the kinetic equations are determined.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1963 - 1967"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. R. Yusupova, L. G. Golubyatnikova, E. V. Kuzmina, V. S. Kolosnitsyn
{"title":"Structure and Physicochemical Properties of Magnesium Perchlorate Solutions in Aprotic Solvents","authors":"A. R. Yusupova, L. G. Golubyatnikova, E. V. Kuzmina, V. S. Kolosnitsyn","doi":"10.1134/S0036024425701213","DOIUrl":"10.1134/S0036024425701213","url":null,"abstract":"<p>In this work, we used experimental and theoretical methods to study and analyze the physicochemical properties (density, ionic conductivity, self-diffusion coefficient, transport number of magnesium cations) and the structure of solvation shells of magnesium cations in solutions of magnesium perchlorate in oligoethers (diglyme, triglyme, tetraglyme), cyclic esters (propylene carbonate, ethylene carbonate) and sulfones (sulfolane), as well as the solubility and temperatures of phase transitions. It was shown that the solubility of magnesium perchlorate in sulfolane, propylene carbonate and a propylene carbonate and ethylene carbonate mixture (1 : 1 vol %) are almost comparable and are in the range of 0.92–1.01 mol L<sup>–1</sup>. It has been shown that a 0.5 M solution of magnesium perchlorate in a mixture of propylene carbonate and ethylene carbonate (1 : 1) has the highest ionic conductivity and is the most promising for use in magnesium-ion batteries among the solvents studied in this work.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1801 - 1813"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}