Russian Journal of Physical Chemistry A最新文献

{"title":"Theoretical Exploration for Bipolar Transport and Negative Slope of NPB Isomers","authors":"Hui Xu,&nbsp;Zhi-Yao Yang,&nbsp;Chao Tang,&nbsp;Wen-Yong Lai","doi":"10.1134/S0036024424703254","DOIUrl":"10.1134/S0036024424703254","url":null,"abstract":"<p>As a group of isomers, α-NPB and β-NPB have subtle molecular structural differences. If such slight difference can also lead to large change in carrier dynamics, it is enough to show that little difference of molecular structure has a significant impact on charge transport characteristics. In previous work, the carrier mobility of α-NPB and β-NPB was measured using impedance spectroscopy, and it was found that difference of hole and electron mobility of α-NPB and β-NPB was within one order of magnitude, which is consistent with the phenomenon of bipolar transport. In this report, after careful theoretical research, it can be shown that organic semiconductors have intrinsic bipolar transport characteristics, and a single electron model is proposed to explain it. Holes can be regarded as a group of hole electrons, which are more difficult to capture than an electron. This is why most organic semiconductors have higher hole mobility than that of electron mobility and are usually regarded as hole transport materials. What is even more peculiar is that the mobility curve in this research has a negative slope phenomenon, which seems to be contrary to the basic fact that the electric field accelerates the directional movement of carriers. After quantum chemical calculation research, it was found that the molecular structure of α-NPB and β-NPB changed significantly during the processes of electronic excitation and electronic state change. These instantaneous structural changes are bound to produce larger energy relaxation. Therefore, based on such results, the concept of vibrational relaxation for carrier dynamics in molecular semiconductors was proposed. When carriers move in molecules, they can be accelerated by the external electric field, while dipole vibration will reduce the kinetic energy of the carriers. If the energy loss of carriers due to vibration relaxation is greater than the energy increment produced by the external electric field, the carrier mobility curve will exhibit an overall negative slope characteristic. Other kinds of slopes could also be shown when the energy relationships between the vibration relaxation and the electric field acceleration are suitable.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"218 - 236"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784240","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":"Phase Equilibria and Thermodynamic Properties of Phases in the Manganese Methanesulfonate–Methanesulfonic Acid–Water System: Experiment and Calculation","authors":"E. V. Belova,&nbsp;A. S. Kapelyushnikov,&nbsp;I. A. Uspenskaya","doi":"10.1134/S0036024424703151","DOIUrl":"10.1134/S0036024424703151","url":null,"abstract":"<p>The section of the phase diagram of the Mn(CH₃SO₃)₂–CH₃SO₃H–H₂O system at 298.15 K was obtained by the isothermal solubility method. It was shown that the dihydrate Mn(CH₃SO₃)₂⋅2H₂O is in equilibrium with solutions containing 0–58 wt % acid. The bulk properties of solutions were obtained for a number of compositions at 298.15 K for this ternary system and in the temperature range 288.15–323.15 K for its subsystem Mn(CH₃SO₃)₂–H₂O. The bulk properties are described using the Laliberté semi-empirical approach. Based on the results of the saturated vapor pressure measurement by the static method, the water activity was calculated in the temperature range of 288.15–323.15 K. The possibility of estimating the solubility and water activity using only the binary parameters of the Pitzer–Simonson–Clegg model for the liquid phase and the known solubility constant at 298.15 K was tested for the Mn(CH₃SO₃)₂–CH₃SO₃H–H₂O system. It is shown that using the binary parameters alone is not enough for adequate prediction of solubility; at least one parameter of the ternary interaction must be taken into account.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"131 - 138"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784241","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":"Formation of a Dense Product of the Ti–B–Fe System by Self-propagating High-Temperature Synthesis","authors":"O. K. Lepakova,&nbsp;O. A. Shkoda,&nbsp;B. Sh. Braverman","doi":"10.1134/S0036024424703382","DOIUrl":"10.1134/S0036024424703382","url":null,"abstract":"<p>The possibility of obtaining a dense material of the Ti–B–Fe system in one stage in a self-propagating high-temperature synthesis has been studied. The influence of some process parameters on compaction of the reaction products of the Ti–B–Fe system, which has high physicomechanical characteristics, was examined. It was established that the formation of a nonporous product during combustion of the Ti–B–Fe system is most greatly affected by the maximum temperature developed in the combustion wave, the use of ferroboron alloys as initial reagents, annealing of the initial powders, and preliminary heating of the charge before the self-propagating high-temperature synthesis.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"344 - 349"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784129","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 Escape of a Diffusing Particle from a Cavity","authors":"V. Yu. Zitserman,&nbsp;Yu. A. Makhnovskii","doi":"10.1134/S0036024424703308","DOIUrl":"10.1134/S0036024424703308","url":null,"abstract":"<p>The problem about an exit of a Brownian particle from a cylindrical cavity through an opening on the surface of one of the cylinder ends is considered. A one-dimensional description of the process using the surface homogenization method is proposed. The solution obtained by this method allows us to find the average lifetime of a particle in such a cavity with any hole size. The qualitative difference from the well-known solution for the average lifetime of a particle diffusing in an isometric (sphere-like) cavity lies in the fact that the previously obtained result depends only on the cavity volume, while the solution found in this work depends not only on the cylinder volume, but also on its length.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"279 - 282"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783307","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":"Preparation and Characterization of Cu2O-Loaded Ion Exchange Resin Composites and Their Photocatalytic Degradation of PAM","authors":"Xueying Yang,&nbsp;Ying Wang,&nbsp;Zhiqing Lai,&nbsp;Fen Xu","doi":"10.1134/S003602442470328X","DOIUrl":"10.1134/S003602442470328X","url":null,"abstract":"<p>Using D113 macroporous ion exchange resins (IER) as carriers, glucose as reductant, cuprous oxide (Cu₂O) nanoparticles were formed in situ in the channel and surface of ion exchange resin by isothermal oscillation method and hydrothermal synthesis method, furtherly Cu₂O-loaded ion exchange resin composites, abbreviated as Cu₂O@IER, were successfully prepared. Three products were obtained under only changing the dosage of glucose, marked as Cu₂O@IER-0.5g, Cu₂O@IER-1.0g, and Cu₂O@IER-1.5g, respectively. Three products were characterized by XRD, SEM, and EDS. Their photocatalytic performance under simulated sunlight irradiation was studied using polyacrylamide (PAM) as the target pollutant. Experimental results showed that the size of Cu₂O in the three composite materials was at the nanometer level, with grain sizes ranging from 20 to 30 nm. The crystal form of Cu₂O in Cu₂O@IER-1.5g was complete, and the purity was high. Cu₂O@IER-1.0g presented the best PAM degradation effect with the highest degradation rate of 66.37%.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"262 - 271"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784094","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":"Molecular Dynamics Modeling of Contact Melting in Bimetallic Nanosystems","authors":"V. M. Samsonov,&nbsp;I. V. Talyzin,&nbsp;S. A. Vasilyev,&nbsp;V. V. Puytov,&nbsp;A. A. Romanov","doi":"10.1134/S0036024424703412","DOIUrl":"10.1134/S0036024424703412","url":null,"abstract":"<p>Isothermal molecular dynamics and embedded atom method are used to study patterns and mechanisms of contact melting (CM) in eutectic bimetallic Ag–Cu systems with different geometries: a plane-parallel Cu₅₉₅₆–Ag₄₃₃₅ bilayer consisting of layers of Cu₅₉₅₆ and Ag₄₃₃₅ of the same thickness, and a system of two Ag₁₀₁₂ and Cu₁₄₄₅ nanoparticles in the form of rectangular parallelepipeds. In the latter, CM is complicated by a number of other processes, including the daughter nanoparticle acquiring a spherical shape, surface diffusion, and the surface segregation of Ag. The CM kinetics of the bilayer is studied, including the kinetic dependence of the potential part of the specific internal energy. This dependence is used to identify and analyze stages of CM. The temperature dependence of the rate of CM is analyzed, and the coefficient of mutual diffusion is estimated. Similar molecular dynamics experiments are performed using Ni–Cu nanosystems. As expected, CM is not observed in these systems because the Ni–Cu alloy is not eutectic.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"375 - 384"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784132","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":"Spectroscopic, DFT, and Antimicrobial Studies of New Synthesized Oxytetracycline Complexes","authors":"Reham O. El-Zawawy,&nbsp;M. S. Masoud,&nbsp;A. E. Ali,&nbsp;Mona R. Mosa,&nbsp;Alaa Z. Omar","doi":"10.1134/S0036024424703278","DOIUrl":"10.1134/S0036024424703278","url":null,"abstract":"<p>Oxytetracycline metal complexes were synthesized with Co(II), Ni(II), Zn(II), Mn(II), Fe(III), and Cu(II). The structures of the synthesized complexes were proposed based on their infrared, UV–Vis, magnetic susceptibility, ESR for the copper complex, elemental analysis and thermal analysis (DTA, TGA and DSC). The data suggested that oxytetracycline has more than one site for chelation depending on the metal ion. From physicochemical and spectroscopic data, octahedral structures were suggested for Ni (II) and Fe(III), while Zn(II), Co(II), and Mn(II) exhibited tetrahedral geometries. Only Cu(II) exhibited square planer geometry. DFT studies confirmed the oxytetracycline binding sites, and the energy of HOMO, LUMO, and global chemical reactivity descriptors were obtained at the B3LYP/6-311G level of theory. The complexes were evaluated for antimicrobial activity, and the results showed that the tested complexes exhibited significant activity against the tested microorganisms.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"250 - 261"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784239","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":"Molecular Dynamics and Experimental Study of the Structural Behavior of Alcoholdehydrogenase Enzyme on a Graphitic Sorbent Surface: Features of the Orientation of Titrable Amino Acid Residues","authors":"I. A. Baigunov,&nbsp;P. P. Gladyshev,&nbsp;Kh. T. Kholmurodov,&nbsp;H. Elhaes,&nbsp;M. Ibrahim","doi":"10.1134/S0036024424703394","DOIUrl":"10.1134/S0036024424703394","url":null,"abstract":"<p>Identifying characteristic structural conformations of enzymes and proteins, especially key titratable amino acids, could become a mandatory stage of further research in performing natural and computational experiments by varying the pH values, charges, and concentrations of water–salt environments. The authors of this work perform computer molecular dynamics (MD) and experimental studies of the enzyme alcohol dehydrogenase and its cofactor (ADH + NAD) solvated with water on a graphite carbon surface. Images are obtained of the adsorption of ADH + NAD on the surface of a graphitic carbon surface during long-term 100 ns dynamic conformational and rotational changes. MD analysis allows the orientation of ADH + NAD enzyme adsorption to be mapped, thereby providing detailed observations of changes in the conformation of proteins in the region of titratable amino acid residues of ADH. An extension of MD modeling is used to consider the mechanism of conformational changes in the ADH + NAD + water/graphitic carbon surface system, along with the orientation adsorption of the protein system and the key titratable amino acids. Finally, data from MD modeling are compared to experimental observations.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"350 - 362"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784130","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":"Pressure Effects on Anisotropic Properties of Zn-Based Fluoroperovskite Compounds AZnF3 (A = Li, K, Rb): Ab Initio Investigation","authors":"A. Hadj Larbi,&nbsp;A. Boulegane,&nbsp;M. Maiza,&nbsp;A. Hamam,&nbsp;M. Hadjab,&nbsp;A. Kassaa,&nbsp;F. Bouzid","doi":"10.1134/S0036024424703242","DOIUrl":"10.1134/S0036024424703242","url":null,"abstract":"<p>This study investigates the electronic, mechanical, and anisotropic properties of AZnF₃ perovskite compounds, where A is either Li, K, or Rb, using the full potential linearized augmented plane wave (FP-LAPW) method. The computed ground state structural parameters show strong agreement with existing data. The elastic constants under pressure confirm the mechanical stability of these materials according to the Born stability criteria. Among the compounds, RbZnF₃ exhibits the most ductile behavior, while LiZnF₃ demonstrates the highest shear stiffness and resistance to deformation. The study finds that increasing pressure enhances the ductility of these fluoroperovskites. Furthermore, the analysis highlights the pressure dependence of the elastic moduli and the overall anisotropic characteristics of the compounds.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"208 - 217"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784122","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":"Investigating the Photoregrouping of Thioester Esters Based on Effects from the Chemical Polarization of Nuclei","authors":"V. I. Porkhun,&nbsp;N. A. Kuznetsova,&nbsp;A. G. Podoprigora,&nbsp;Yu. V. Bogdanova","doi":"10.1134/S0036024424703370","DOIUrl":"10.1134/S0036024424703370","url":null,"abstract":"<p>Fries’ photo-rearrangement of the thioester of para-methyl benzocarbothiol in a number of solvents is studied by means of CIDNP. It is shown that the reaction proceeds with the formation of radical pairs in the singlet state. Elementary stages of the reaction are determined.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"338 - 343"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784133","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}