Russian Journal of Physical Chemistry A最新文献

{"title":"On the Possibility of Estimating the Dissociation Constant of Lithium Salts in Sulfolane by Molecular Dynamics","authors":"A. R. Yusupova,&nbsp;E. V. Kuz’mina,&nbsp;L. V. Sheina,&nbsp;V. S. Kolosnitsyn","doi":"10.1134/S0036024425701006","DOIUrl":"10.1134/S0036024425701006","url":null,"abstract":"<p>The ionic conductivity of lithium salts (LiClO₄, LiCF₃SO₃, LiBF₄) in sulfolane solutions was studied using conductometry and molecular dynamics. The dissociation constants of lithium salts in sulfolane solutions, the limiting molar conductivities, and the transport numbers of the lithium cation were calculated based on the obtained data. The values of dissociation constants and limiting molar conductivities estimated from the calculated and experimental data are in good agreement. Thus, the molecular dynamics method can be used to evaluate the physicochemical properties of electrolyte systems.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1616 - 1618"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162282","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":"Solid–Liquid Equilibria (SLE) of the Sulfate Aqueous System Containing Potassium, Rubidium, and Magnesium at 298.2 and 323.2 K","authors":"Zhangfa Yu,&nbsp;Ying Zeng,&nbsp;Xuequn Li,&nbsp;Hongbo Sun,&nbsp;Longgang Li,&nbsp;Jiu Sun,&nbsp;Xudong Yu","doi":"10.1134/S0036024425700864","DOIUrl":"10.1134/S0036024425700864","url":null,"abstract":"<p>In order to obtain the form of salt crystals in the aqueous system K⁺, Rb⁺, Mg²⁺//<span>({text{SO}}_{4}^{{2 - }})</span>–H₂O at 298.2 and 323.2 K, the phase equilibria of the quaternary system were investigated by isothermal dissolution method. Results show that both the phase diagrams of the quaternary system K⁺, Rb⁺, Mg²⁺//<span>({text{SO}}_{4}^{{2 - }})</span>–H₂O at 298.2 and 323.2 K has four invariant points, nine univariate curves and six crystallization regions which corresponding to salts K₂SO₄, Rb₂SO₄, K₂SO₄⋅MgSO₄⋅6H₂O, Rb₂SO₄⋅MgSO₄⋅6H₂O, MgSO₄⋅7H₂O, and [(K, Rb)₂SO₄]. According to the comparison of these phase diagrams, it has found that the crystalline forms of these salts K₂SO₄, Rb₂SO₄, Rb₂SO₄⋅MgSO₄⋅6H₂O, and [(K, Rb)₂SO₄] did not change with temperature variations, while the crystalline forms of potassium-magnesium double salts and magnesium sulfate changed with the increase in temperature: 298.2 K (K₂SO₄⋅MgSO₄⋅6H₂O, MgSO₄⋅7H₂O); 323.2 K (K₂SO₄⋅MgSO₄⋅4H₂O, MgSO₄⋅6H₂O). With the temperature increasing, the crystallization areas of Rb₂SO₄⋅MgSO₄⋅6H₂O and K₂SO₄ decrease, of which Rb₂SO₄ and [(K,Rb)₂SO₄] increase.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1494 - 1508"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162281","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":"Surface Segregation of Components in Sn–Pb Solid Alloys","authors":"O. G. Ashkhotov,&nbsp;I. B. Ashkhotova,&nbsp;T. T. Magkoev","doi":"10.1134/S0036024425701018","DOIUrl":"10.1134/S0036024425701018","url":null,"abstract":"<p>The surface segregation of components in Sn–Pb solid alloys was studied by Auger electron spectroscopy. The amplitudes of the Sn and Pb Auger peaks in the spectra of the solid alloys were measured. The surface content of lead at different volume concentrations and temperatures was calculated based on the obtained experimental data, which made it possible to study lead segregation caused by changes in the given parameters. The surface activity of tin was established in the solid β-solutions, and significant segregation of lead, in the α-solutions. Thus, for solid solutions with 0.12 and 0.22 at % Pb, the surface concentration of Pb is more than 100 times higher than its bulk content.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1619 - 1622"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162373","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":"Effect of Hydration on the Structure and Conductivity of Sodium Sulfate and Potassium Chloride Matrix Electrolytes in a Hybrid Material of Cellulose Fabric, Macromolecular Cyclic Aminoacetate, and Aerosil","authors":"M. R. Kobrin,&nbsp;A. Yu. Tsivadze,&nbsp;A. Ya. Fridman,&nbsp;D. R. Khairutdinova,&nbsp;A. A. Yavich,&nbsp;V. N. Titova,&nbsp;M. Yu. Kudryashov","doi":"10.1134/S003602442570102X","DOIUrl":"10.1134/S003602442570102X","url":null,"abstract":"<p>Electron micrographs were obtained and the conductivity was measured for hydrated and anhydrous matrix electrolytes of sodium sulfate and potassium chloride in a hybrid organo-inorganic material of cellulose fiber and macromolecular cyclic aminoacetate grafted to aerosil microparticles. The ionic conductivity of anhydrous electrolytes is less than 1 × 10^–7 S, while that of hydrated electrolytes is 1.3 × 10^–3 and 2.3 × 10^–3 S for Na₂SO₄ and KCl, respectively. Scattered KCl crystals and Na₂SO₄ druses are visible on the surface of the structural elements of the material in anhydrous electrolytes. In hydrated electrolytes with KCl, the surfaces are covered with openwork films, while in electrolytes with Na₂SO₄, with films of the form of dispersed droplets. These films form associates of solvatocomplexes involving ligand groups from the pore walls and water molecules.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1623 - 1627"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162803","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":"On the Transition Temperature of a Liquid Supercooled Aqueous Solution into the Ferroelectric State","authors":"A. V. Maksimychev,&nbsp;L. I. Men’shikov,&nbsp;P. L. Men’shikov,&nbsp;M. V. Tsar’kov","doi":"10.1134/S003602442570092X","DOIUrl":"10.1134/S003602442570092X","url":null,"abstract":"<p>The temperature of the ferroelectric transition of a liquid solution of a polar substance in water was calculated. An experiment is proposed to verify the hypothesis about the ferroelectric nature of the known anomalous properties of water.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1552 - 1554"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162284","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":"Electrochemical and Theoretical Study of the Corrosion Inhibition of Carbon Steel Using 3-Allyl-2-mercaptoquinazolin-4(3H)-one in an Acidic Environment","authors":"Alaa Abd AL-Zahra,&nbsp;Oday H. R. Al-Jeilawi,&nbsp;Ali J. A. Al-Sarray","doi":"10.1134/S0036024425701079","DOIUrl":"10.1134/S0036024425701079","url":null,"abstract":"<p>This study investigates the corrosion inhibition performance of a newly synthesized quinazolinone derivative, AMQ, on mild steel in a hydrochloric acid medium. The inhibition efficiency was evaluated using potentiodynamic polarization at varying inhibitor concentrations (100–250 ppm) and temperatures (303–333 K). The results showed that AMQ exhibited effective corrosion inhibition, with the highest efficiency of 74% observed at 250 ppm and 323 K. Density Functional Theory (DFT) calculations were conducted to study the electronic properties of AMQ and its adsorption behavior. The thermodynamic parameters, including activation energy, enthalpy, and Gibbs free energy, were calculated, indicating spontaneous adsorption of AMQ onto the metal surface, primarily through physisorption. Additionally, the adsorption isotherm confirmed the Langmuir adsorption mechanism. This combined experimental and theoretical study provides insights into the inhibitory action of AMQ and highlights its potential as an efficient corrosion inhibitor.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1661 - 1669"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162286","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":"Heat Capacity and Thermodynamic Properties of Mometasone Furoate","authors":"A. V. Knyazev,&nbsp;N. N. Smirnova,&nbsp;O. V. Stepanova,&nbsp;S. S. Knyazeva,&nbsp;S. S. Sologubov,&nbsp;Yu. A. Sarmini,&nbsp;S. V. Chuprova","doi":"10.1134/S0036024425700839","DOIUrl":"10.1134/S0036024425700839","url":null,"abstract":"<p>The temperature dependence of the heat capacity of mometasone furoate in the range from 6 to 500 K was determined for the first time by adiabatic vacuum calorimetry and differential scanning calorimetry. The standard thermodynamic functions of crystalline mometasone furoate were determined: heat capacity <span>(C_{{text{p}}}^{^circ })</span>(<i>T</i>), enthalpy [<i>H</i>°(<i>T</i>) − <i>H</i>°(0)], entropy <i>S</i>°(<i>T</i>), and Gibbs function [<i>G</i>°(<i>T</i>) − <i>H</i>°(0)] for the temperature range from <i>T</i> → 0 to 490 K. The Debye temperature was correlated with the composition of steroid hormones.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1474 - 1480"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162289","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":"Physicochemical Properties of Lithium Perchlorate Solutions in Sulfolane–Alkyl Acetate Mixtures","authors":"L. V. Sheina,&nbsp;E. V. Kuz’mina,&nbsp;E. V. Karaseva,&nbsp;V. S. Kolosnitsyn","doi":"10.1134/S0036024425700918","DOIUrl":"10.1134/S0036024425700918","url":null,"abstract":"<p>The physicochemical properties of 1.0 M lithium perchlorate solutions in mixtures of sulfolane with methyl, ethyl, and butyl acetates are studied; it is found that the introduction of alkyl acetates leads to a decrease in the viscosity of the electrolyte solutions and an expansion of the temperature range of the liquid-phase state. The specific ionic conductivity isotherms (30°C) of 1.0 M lithium perchlorate solutions in sulfolane–alkyl acetate mixtures exhibit maxima, the position of which is determined by the molecular weight of the alkyl acetate. The electrochemical stability window of 1.0 M LiClO₄ solutions in sulfolane–alkyl acetate mixtures is 5.7–5.8 V vs. Li/Li⁺.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 7","pages":"1546 - 1551"},"PeriodicalIF":0.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1134/S0036024425700918.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum Dynamics Study of H2/D2 Exchanges and Atomic Motions Due to Momentum Exchanges for Deuterated Variants of Isoelectronic Molecules Containing ({mathbf{CH}}_{{mathbf{5}}}^{ + }), ({mathbf{NH}}_{{mathbf{4}}}^{ + }), ({mathbf{BH}}_{{mathbf{4}}}^{ - }), NH3, and CH4","authors":"Majid Monajjemi,&nbsp; Fatemeh Mollaamin","doi":"10.1134/S0036024425700682","DOIUrl":"10.1134/S0036024425700682","url":null,"abstract":"<p>Quantum dynamics deals with the motions, and energy and momentum exchanges of systems whose behavior is governed by the laws of classical quantum mechanics. Through replacing deuterium atoms instead of hydrogen atoms based on quantum computing and quantum molecular behavior measurement of several isoelectronic molecules containing <span>({text{CH}}_{5}^{ + })</span>, <span>({text{NH}}_{4}^{ + })</span>, <span>({text{BH}}_{4}^{ - })</span>, NH₃, and CH₄, we reached to novel parameters and extended knowledge of the wave function and Eigen values of these type systems. By this work Several of <span>({text{A}}{{{text{H}}}_{x}}{text{D}}_{{y - x}}^{{0, pm }})</span> (A = N, C, and B and <i>x</i> = 0 to <i>y</i>) structures such as <span>({text{B}}{{{text{H}}}_{x}}{text{D}}_{{4 - x}}^{ - }~)</span>(<i>x</i> = 0–4), <span>({text{C}}{{{text{H}}}_{x}}{text{D}}_{{5 - x}}^{ + })</span> (<i>x</i> = 0–5), and <span>({text{N}}{{{text{H}}}_{x}}{text{D}}_{{4 - x}}^{{~ + }})</span> (<i>x</i> = 0–4), as well as <span>({text{B}}{{{text{H}}}_{x}}{{{text{D}}}_{{5 - x}}}~)</span> (<i>x</i> = 0–5), <span>({text{C}}{{{text{H}}}_{4}}{{{text{D}}}_{{4 - x}}})</span> (<i>x</i> = 0–4), and <span>({text{N}}{{{text{H}}}_{x}}{text{D}}_{{5 - x}}^{{~2 + }})</span> (<i>x</i> = 0–5) were calculated using the self-consistent field (SCF), configuration interaction including single and double excitations, CASSCF(8,9) methods with aug-cc-pVDZ, aug-ccpVTZ and aug-cc-pVQZ basis sets. Protonated and deuterated variants of <span>({text{A}}{{{text{H}}}_{x}}{text{D}}_{{y - x}}^{{0, pm }})</span> structures exhibits somewhat unusual vibrational and rotational behavior. In several structures, comparison between <span>({text{C}}{{{text{H}}}_{x}}{text{D}}_{{5 - x}}^{ + })</span> (<i>x</i> = 0, 5<b>)</b> and <span>({text{B}}{{{text{H}}}_{x}}{{{text{D}}}_{{5 - x}}})</span> (<i>x</i> = 0, 5), exhibits nearly planar mono-borne like {(BH₃) and H₂}, or {(BD₃) and D₂}, that are essentially equal in energy and allows virtually free rotation of the H₂ or D₂ moiety. In the structure of <span>({text{CH}}_{5}^{ + })</span> the five hydrogen are bonded to the carbon atom by sharing the eight valence electrons. In addition CASSCF (8, 9) calculations with the correlation consistent polarized valence double and triple zeta basis sets have been accomplished for estimating the vibrational data and zero-point energies of those ions. The present results indicates the normal modes agree with qualitative of several of <span>({text{A}}{{{text{H}}}_{x}}{text{D}}_{{y - x}}^{{0, pm }})</span> structures. By this work the effects of D2 instead of H2 has been widely discussed in whole of molecular systems in view point of Quantum dynamics and momentum.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 6","pages":"1315 - 1334"},"PeriodicalIF":0.8,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145143238","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":"Carbon Defects Applied to Alkali-Ion Batteries: A Density Functional Theory Study","authors":"R. A. Sukhachev,&nbsp;M. V. Mamonova,&nbsp;P. V. Prudnikov,&nbsp;A. V. Lavrenov","doi":"10.1134/S0036024425700694","DOIUrl":"10.1134/S0036024425700694","url":null,"abstract":"<p>The study investigates the adsorption properties of alkali metals (Li, Na, K) on defective carbon surfaces using density functional theory. Various types of defects are considered, including single vacancies and nitrogen doping. The results demonstrate that the presence of defects significantly enhances the adsorption energy, with nitrogen doping in particular intensifying the interaction with alkali metals. This effect could potentially improve the performance of alkali-ion batteries, enabling higher capacity.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 6","pages":"1335 - 1341"},"PeriodicalIF":0.8,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1134/S0036024425700694.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145143239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}