Russian Journal of Physical Chemistry A最新文献

{"title":"Integrating Mathematics, Artificial Intelligence, and Chemistry for Digital Materials Discovery","authors":"Akansha Agrwal,&nbsp;Rohit Kumar,&nbsp;Swati Maheshwari,&nbsp;Shubham Sharma,&nbsp;Vipin Kumar","doi":"10.1134/S0036024426701578","DOIUrl":"10.1134/S0036024426701578","url":null,"abstract":"<p>The discovery of digital materials is extending the traditional materials research fast in the application of mathematics, artificial intelligence (AI), and chemistry into the coherent data-driven frameworks. Mathematics provides the primary language of describing materials, modeling structure-property-process relationships and optimizing synthesis pathways. These mathematical interfaces make it easy to learn AI‑based predictions regarding the data and thus allow poor to independently experiment, reverse design and forecasting. These virtual techniques rely on physical reality, thus being chemically readable, viable and experimentally practicable. This review is a full survey of merging of mathematical models, AI algorithms and the chemistry and all combine to facilitate the discovery of materials on digital platforms. Amongst the significant topics which have been described, there are mathematical material model, optimization and inverse design, machine learning and physics-inspired model, digital twin and closed-loop synthesis platforms. The emergent uses of functional materials, nanomaterials, polymers, and sustainable materials are discussed and the existing challenges and future directions identified. The review is aimed at crossing the disciplinary boundaries and providing a coherent roadmap to the next-generation intelligent materials discovery.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 9","pages":"2104 - 2121"},"PeriodicalIF":0.7,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148878129","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":"The Dissolution Behavior and Intermolecular Interactions of Coumarin-3-carboxylic Acid in 12 Mono-solvents","authors":"Ren Chaobin,&nbsp;Huang Yaofei,&nbsp;Zhu He,&nbsp;Chen Zhuo,&nbsp;Shi Junlei,&nbsp;Shen Chengxin,&nbsp;Yan Shun,&nbsp;Peng Jingya,&nbsp;Li Huanxin","doi":"10.1134/S0036024426700858","DOIUrl":"10.1134/S0036024426700858","url":null,"abstract":"<p>The solubility properties of coumarin-3-carboxylic acid (CCA) was studied in 12 kinds of alcohol and ester solvents at <i>p</i> = 100 kPa with the temperature range from 278.15 to 318.15 K. It was found that the solubility of CCA increases with the temperature raises. Among the selected solvents, methyl acetate showed the best dissolving ability for CCA, while 2-propanol showed the worst dissolving ability. The obtained data are neatly correlated with four models, including van’t Hoff, λ<i>h</i>, Wilson, and NRTL models, with λ<i>h</i> equation yielding the most accurate predicted results. The dissolving mechanism of CCA was investigated with intermolecular interaction between CCA and solvents by using the COSMO-RS model, and the results indicating that the dissolving process is affected by the intermolecular interaction, molecular polarity, and size of both solvents and CCA. The dissolution thermodynamics analysis shows that the dissolving process of CCA in the twelve solvents is spontaneous, endothermic, and enthalpy driven.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 7","pages":"1348 - 1359"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148810944","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":"Sorption Parameters of Molybdenum(VI) Ions on Silica Gel Modified with Monoethanolamine","authors":"S. A. Zabolotnykh,&nbsp;E. K. Nuzhina,&nbsp;V. Yu. Gorokhov,&nbsp;L. G. Chekanova","doi":"10.1134/S0036024426701049","DOIUrl":"10.1134/S0036024426701049","url":null,"abstract":"<p>The sorption of molybdenum(VI) ions on commercial silica gel modified with monoethanolamine was studied depending on the parameters: anionic composition and pH of solutions, contact time of the sorbent with solution, and the initial molybdenum(VI) ions concentration. The possibility of Mo(VI) ions sorption in the presence of Cu(II) ions was also examined. The highest degree of sorption extraction was achieved in a sulfate medium at pH 2.7–3.6 maintained for 40 min. Increasing the temperature from 293 to 313 K complicated the sorption process at the initial stage. The calculated kinetic and thermodynamic parameters indicate the predominantly physical nature of sorption.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 7","pages":"1542 - 1549"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811011","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":"Structure and Properties of Lithium Bis(trifluoromethane)sulfonylimide (LiTFSI) Solution in Sulfolane. Molecular Dynamics Simulation","authors":"A. R. Yusupova,&nbsp;E. V. Kuzmina,&nbsp;E. V. Karaseva,&nbsp;V. S. Kolosnitsyn","doi":"10.1134/S0036024426701244","DOIUrl":"10.1134/S0036024426701244","url":null,"abstract":"<p>Molecular dynamics simulation was used to study the structure and transport properties of lithium bis(trifluoromethane)sulfonylimide (LiTFSI) solutions in sulfolane over a wide concentration range (0.04–4.5 M). It was found that the lithium cation is coordinated to sulfolane molecules through one oxygen atom, while the TFSI^– anion is coordinated through the oxygen atom of the sulfonyl group. The <i>gauche</i>-conformation of the TFSI^– anion is shown to predominate in solutions, regardless of the LiTFSI concentration. With increasing salt concentration, the structure changes: from the formation of contact ion pairs and solvate-separated pairs in dilute solutions to the formation of extended chain structures and three-dimensional networks in highly concentrated systems. Analysis of the self-diffusion coefficients revealed a decrease in the mobility of all components of the system with increasing concentration, with the diffusion coefficients of the cation and anion being comparable over the entire concentration range, indicating the predominance of associated forms. The maximum specific ionic conductivity is observed at a salt concentration of ~1.1 M. In the region of high concentrations (4.5 M), a sharp increase in the transport number of the lithium cation to ~0.85 was recorded against the background of a general decline in ionic conductivity, which indicates a change in the charge transfer mechanism to hopping.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1752 - 1761"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811115","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":"Gibbs Energy of the Transfer of Cryptand[2.2] from Water to an Water–Dimethyl Sulfoxide Solvent","authors":"V. A. Isaeva,&nbsp;A. S. Katolikova","doi":"10.1134/S0036024426700810","DOIUrl":"10.1134/S0036024426700810","url":null,"abstract":"<p>The paper presents the values of the Gibbs energy of the transfer of cryptand[2.2] (1,10-diaza-18-crown-6 ether) from water into a mixed solvent of water and dimethyl sulfoxide with a variable content of the organic component. The Gibbs energy of transfer was determined by the method of interphase distribution of a substance between immiscible phases at a temperature of 298 K. It was established that with an increase in the dimethyl sulfoxide concentration in solution, the solvation of cryptand[2.2] is weakened. The results are compared with the literature data that characterize the transfer of other macrocyclic compounds from water to water–dimethyl sulfoxide mixtures.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 7","pages":"1319 - 1324"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148810898","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":"Statistical Analysis of Solvent Reduction Reactions from First-Principles Modeling","authors":"M. A. Orekhov","doi":"10.1134/S0036024426701335","DOIUrl":"10.1134/S0036024426701335","url":null,"abstract":"<p>The reduction potentials of organic liquids in the presence of lithium ions were investigated using first-principles modeling methods. It is shown that constraining the charge distribution between the molecule and the lithium ion is necessary to achieve quantitative agreement with experimental data. Statistical analysis of calculations for a broad set of molecules revealed that an increase in reduction potential correlates with the presence of chlorine-containing fragments, whereas ether groups, aromatic nitrogen, and tertiary amines are associated with its decrease. It was also established that, among the physical characteristics considered, the strongest correlation with reduction potential is exhibited by the Li⁺–molecule binding energy and the energy of the lowest unoccupied molecular orbital.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1846 - 1853"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811042","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":"Destruction of Octa(2-pyridinyl)tetrapyrazinoporphyrazine Induced by Nitrogen-Containing Organic Bases in Dimethyl Sulfoxide","authors":"O. A. Petrov","doi":"10.1134/S0036024426701128","DOIUrl":"10.1134/S0036024426701128","url":null,"abstract":"<p>The properties of octa(2-pyridinyl)tetrapyrazinoporphyrazine dissolved in dimethyl sulfoxide have been studied. A kinetically stable proton-transfer complex is shown to form during the acid-base interaction between the molecules. In contrast to the pyridine and 2-methylpyridine additions, the <i>n</i>-buthylamine, diethylamine, piperidine, and morpholine additions to dimethyl sulfoxide led to a destruction of the complex. The effect of the proton-accepting ability and the spatial structure of the nitrogen-containing base on the decomposition of the tetrapyrazinoporhyrazine macrocycle is analyzed, and the scheme of destruction is proposed.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1618 - 1622"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811066","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":"Structural, Vibrational, Electronic Properties, Molecular Docking, and Molecular Dynamics Studies of a Rice Bran-Derived Lipopentapeptide","authors":"Tahereh Ghambari,&nbsp;Sefa Celik,&nbsp;Aysen Ozel,&nbsp;Sevim Akyuz,&nbsp;Oktay K. Gasymov,&nbsp;Matanat Bakhishova","doi":"10.1134/S0036024426701190","DOIUrl":"10.1134/S0036024426701190","url":null,"abstract":"<p>Lipopeptides are natural molecules with amphiphilic properties that exhibit various biological activities due to their lipid and peptide components. In this study, the structural, electronic, and vibrational properties of C16-Glu-Gln-Arg-Pro-Arg (C16-EQRPR), a newly synthesized lipopentapeptide formed by attaching palmitic acid to the N-terminus of the pentapeptide, were analyzed. Additionally, its antiviral and anticancer properties were evaluated through molecular docking studies. First, conformational analysis of C16-EQRPR was performed using the MMFF molecular mechanics method, and the lowest-energy conformer obtained was then optimized using DFT/wb97xd/6-31G(<i>d</i>,<i>p</i>) level of theory. The geometric parameters of the optimized structure were reported. Vibrational frequencies were calculated using the same level of theory and compared with experimental results. Complete vibrational assignments were made based on the potential energy distribution (PED) of the vibrational modes. Molecular electrostatic potential (MEP) analysis was performed for the optimized structure. The anticancer and antiviral effects of the lipopeptide were computationally assessed through molecular docking simulations of C16-EQRPR binding to the active sites of various targets, including B-DNA, ACE2, integrins (α₅β₃, α_IIBβ₃, and α₅β₁), human serum albumin, EGFR, FYN, and apo, as well as the holo forms of SARS-CoV-2 M^Pro and SARS-CoV-2 spike glycoprotein. Following molecular docking calculations, the interaction of lipopentapeptide with integrin α₅β₁(PDB ID: 4WK0) was analyzed in detail using molecular dynamics simulations. This study aims to characterize the molecular and biological features of the C16-EQRPR lipopeptide, highlighting its potential as both an anticancer and antiviral agent. However, experimental validation of these findings remains required.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1675 - 1698"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811068","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":"Structure and Stability of Copper(II)–Cryptand[2.2] Complexes","authors":"V. A. Isaeva,&nbsp;G. A. Gamov,&nbsp;A. S. Katolikova,&nbsp;K. V. Grazhdan","doi":"10.1134/S0036024426701153","DOIUrl":"10.1134/S0036024426701153","url":null,"abstract":"<p>In this study, the stability constants of mononuclear (monoligand), protonated, binuclear, and biligand copper(II)–cryptand[2.2] complexes in aqueous solutions are determined by potentiometric titration at a temperature of 298 K. The structure and geometric parameters of copper(II) cryptates derived from quantum chemical calculations are described. It is found that the formation of mononuclear (monoligand) and protonated cryptand[2.2]–copper(II) ion complexes in solution is preferable.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1644 - 1653"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811078","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":"Mechanochemical Synthesis and Properties of Nanosized Manganese Oxides with Water–Dimethyl Sulfoxide Fluid System Additives","authors":"F. Kh. Urakaev,&nbsp;A. O. Klimov,&nbsp;V. S. Shevchenko","doi":"10.1134/S0036024426700974","DOIUrl":"10.1134/S0036024426700974","url":null,"abstract":"<p>The effect of a fluid additive (dimethyl sulfoxide (DMSO), 7.3 wt % in the feed charge) on the phase composition and particle size of products formed during the mechanical activation (MA) of an MnCl₂⋅4H₂O + 2LiOH reaction mixture in a Pulverisette 6 planetary ball mill with silicon nitride (Si₃N₄) grinding fittings is studied. Samples of the resulting mechanochemical synthesis (MCS) products are comprehensively studied using a set of physicochemical methods; the formation of nanosized Mn₂O₃, Mn₃O₄, MnO, and Mn(OH)₂ phases is revealed. It is found that the mechanochemical transformations that take place are not purely solid-phase transformations; they rather occur through dissolution–recrystallization stages involving the DMSO–H₂O liquid phase as a fluid. High-temperature powder X-ray diffraction (XRD) is used to explore the conformity of the washed and calcined samples with the reference standards; the sizes of their coherent scattering regions (CSRs) are calculated. According to XRD, the MCS product calcined at 700°C is represented by a pure Li₂MnO₃ phase. Ultrasonic treatment and particle size measurements by the light scattering method confirm that DMSO acts as a nanoparticle size stabilizer. The catalytic properties of Mn_<i>x</i>O_<i>y</i>H_<i>z</i> and Li₂MnO₃ are studied using the example of methylene blue dye photodegradation; their antimicrobial activity is assessed by the disk diffusion method on strains of the <i>Erwinia amylovora</i> bacterium and the <i>Fusarium solani</i> fungus.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 7","pages":"1462 - 1474"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148810888","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}