{"title":"Effect of the Cut-Off Radius of the Interatomic Potential on the Surface Tension of n-Nonane in the SAFT-γ Mie Model","authors":"O. M. Smirnov, V. V. Pisarev, D. Yu. Lenev","doi":"10.1134/S0036024424702935","DOIUrl":"10.1134/S0036024424702935","url":null,"abstract":"<p>Vapor–liquid surface tension is calculated on the evaporation curve of <i>n</i>-nonane in the SAFT-γ Mie model. The calculations are made via molecular dynamics for temperatures in the range of 410 to 505 K. The effect the cutoff radius of the interparticle interaction potential in the model has on the coefficient of surface tension and the difference between densities of the liquid and vapor phases is studied. An extrapolation algorithm is proposed for estimating surface tension with an uncut potential of interaction. The results are in good agreement with tabular values of surface tension. Extrapolation allows the systematic error of calculations to be estimated, while reducing the computational complexity relative to the direct modeling of a system with a large potential cutoff radius.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3384 - 3388"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388806","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}
V. V. Danilina, Ya. S. Klimova, K. K. Il’in, M. P. Smotrov, D. G. Cherkasov
{"title":"Physicochemical Rationale for the Method of Extractive Crystallization of Salts Based on the Analysis of the Phase Diagrams of Salt–Water–Amine Ternary Systems","authors":"V. V. Danilina, Ya. S. Klimova, K. K. Il’in, M. P. Smotrov, D. G. Cherkasov","doi":"10.1134/S0036024424702789","DOIUrl":"10.1134/S0036024424702789","url":null,"abstract":"<p>Criteria for selecting the best antisolvent among aliphatic amines: dipropylamine, diisopropylamine, and triethylamine were developed. The phase behavior of 14 salt–water–amine ternary systems was analyzed, including salts with different solubilities and salting-out abilities (sodium and potassium formats; sodium, potassium, and cesium nitrates; lithium and sodium chlorides; potassium bromide and iodide). The temperature dependences of the composition of the critical solution were determined for the majority of systems, and isothermal phase diagrams were constructed for all of them. The compositions of the equilibrium phases of the monotectic state were used to calculate the yield of salt crystals depending on the antisolvent concentration and temperature. The optimum conditions for the process can be determined based on the analysis of the phase diagrams of systems in a certain temperature range. The revealed tendencies in extractive crystallization made it possible to significantly reduce the amount of experimental work to find the best conditions for extracting the salts from aqueous solutions and to propose a research algorithm. The algorithm makes it possible to reduce the experiment by 6–8 times and to carry out an express assessment of the effectiveness of an antisolvent for a particular salt without phase selection and their chemical analysis.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3273 - 3284"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388845","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":"Thermodynamic Modeling of p-Hexyloxyphenyl Esters of p-Alkylobenzoic Acid–Solvent Systems","authors":"A. I. Krasnopyorov, S. M. Pestov","doi":"10.1134/S0036024424703102","DOIUrl":"10.1134/S0036024424703102","url":null,"abstract":"<p>The authors investigate the solubility curves of nematic phenyl benzoates (<i>p</i>-hexyloxyphenyl esters of <i>p</i>-alkyloxybenzoic acids, <i>n</i>-alkyl = <i>n</i>-butyl and <i>n</i>-heptyl) in organic solvents of various kinds (<i>n</i>-hexane, <i>n</i>‑heptane, methanol, ethanol, 1-propanol, 2-propanol, 1,4-dioxane, diethyl ether, <i>tert</i>-butyl methyl ether, and ethyl acetate). The solubility of phenylbenzoates were estimated using the parameters of solubility. A scheme was proposed for estimating the enthalpy of vaporization, molar volume, and Hildebrand solubility parameter of aromatic esters of benzoic acid at 298.15 K.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3509 - 3513"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388791","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. Smirnov, N. A. Gribchenkova, A. S. Alikhanyan
{"title":"High-Temperature Mass Spectrometric Study of the WO3–ZnO System: Enthalpy of Reactions Involving Nonstoichiometric Phases","authors":"A. S. Smirnov, N. A. Gribchenkova, A. S. Alikhanyan","doi":"10.1134/S0036024424702923","DOIUrl":"10.1134/S0036024424702923","url":null,"abstract":"<p>The enthalpies of sublimation reactions of non-stoichiometric phases WO<sub>2.985</sub>(s) and ZnWO<sub>2.975</sub>(s) with the formation of gaseous oxides W<sub>2</sub>O<sub>6</sub>, W<sub>3</sub>O<sub>8</sub>, W<sub>3</sub>O<sub>9</sub>, W<sub>4</sub>O<sub>12</sub> were obtained. It is shown that the difference with the enthalpies obtained without taking into account deviations from stoichiometry is significantly less than the uncertainties of the enthalpies caused by high-temperature mass spectrometry method.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3379 - 3383"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388811","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. A. Zvereva, M. G. Shelyapina, I. A. Minich, Y. A. Anufrikov, O. I. Silyukov, A. Samadov, A. I. Neupokoev, G. A. Valkovskiy, V. Petranovskii
{"title":"Study of Sorption Capacity of Zeolite Catalysts to Glycerol by Thermal Analysis and Calorimetry","authors":"I. A. Zvereva, M. G. Shelyapina, I. A. Minich, Y. A. Anufrikov, O. I. Silyukov, A. Samadov, A. I. Neupokoev, G. A. Valkovskiy, V. Petranovskii","doi":"10.1134/S003602442470300X","DOIUrl":"10.1134/S003602442470300X","url":null,"abstract":"<p>This work presents the results of the study of glycerol and water sorption using two complimentary approaches, simultaneous thermal analysis and isothermal sorption calorimetry, on zeolites differing in the framework topology and post modifications (natural clinoptilolite, protonated zeolite ZSM-5 with Si/Al ratio of 50, commercial Na-mordenite with Si/Al ratio of 6.5 then modified by ion exchange for copper ions, or by alkaline etching to develop mesoporosity, and pillared mordenite). For the studied mordenites a correlation between texture and composition and sorption capacity towards glycerol and water was shown. Analysis of glycerol and water desorption suggests the optimal temperature range for catalytic conversion of glycerol via dehydration and carboxylation.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3435 - 3443"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388923","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. A. Garibyan, M. S. Kuzmikov, D. M. Makarov, A. M. Kolker
{"title":"Physicochemical Properties of Mixtures of Chlorine Chloride and Urea at the Eutectic Point and in the Adjacent Region","authors":"A. A. Garibyan, M. S. Kuzmikov, D. M. Makarov, A. M. Kolker","doi":"10.1134/S0036024424702819","DOIUrl":"10.1134/S0036024424702819","url":null,"abstract":"<p>The authors study the phase transitions, densities, and dynamic viscosities of choline chloride and urea mixtures. Temperature dependences of viscosity and density are described by empirical equations. It is shown that raising the concentration of urea in the eutectic system lowers the viscosity and increases the density of the mixture. A phase transition to the glassy state at a temperature of 211 K is detected for relin and does not shift upon changing the composition of the mixture.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3292 - 3296"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388802","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":"Thermodynamic Modeling of the H2O–NaCl–KCl–AlCl3 System","authors":"A. V. Nesterov, V. A. Tosenko, I. A. Uspenskaya","doi":"10.1134/S0036024424702893","DOIUrl":"10.1134/S0036024424702893","url":null,"abstract":"<p>The dew point approach is used for the first time to determine the activity of water in the H<sub>2</sub>O–NaCl–KCl–AlCl<sub>3</sub> system at 298.15 K and in the constituent ternary subsystems at 298.15 and 323.15 K. A set of parameters for the Pitzer–Simonson–Clegg liquid phase model is proposed that adequately describes vapor–liquid equilibria, along with heat capacities of solutions and solubility in the H<sub>2</sub>O–AlCl<sub>3</sub> system from 222.45 to 373.15 K; vapor–liquid equilibria and solubility in the H<sub>2</sub>O–NaCl–AlCl<sub>3</sub> and H<sub>2</sub>O–KCl–AlCl<sub>3</sub> systems in the range of 273.15 to 363.15 K, along with vapor-liquid equilibria in H<sub>2</sub>O–NaCl–KCl–AlCl<sub>3</sub> at 298.15 K. The densities of solutions in the H<sub>2</sub>O–NaCl–KCl–AlCl<sub>3</sub> system are measured at 298.15 K, and the resulting values are then compared to those calculated using the Laliberte model.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3356 - 3364"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388803","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}
F. M. Mammadov, S. Z. Imamaliyeva, E. J. Akhmedov, D. B. Tagiyev, M. B. Babanly
{"title":"Thermodynamic Properties of Iron-Gallium Sulfides","authors":"F. M. Mammadov, S. Z. Imamaliyeva, E. J. Akhmedov, D. B. Tagiyev, M. B. Babanly","doi":"10.1134/S0036024424703126","DOIUrl":"10.1134/S0036024424703126","url":null,"abstract":"<p>Results are presented from a thermodynamic study of compounds with a layered FeGa<sub>2</sub>S<sub>4</sub> and Fe<sub>2</sub>Ga<sub>2</sub>S<sub>5</sub> structure. The EMF is measured for concentration chains of the type (−) FeS(solid)|glycerol + KCl + FeCl<sub>2</sub>|(Fe in alloy) (+) in the 300–390 K range of temperatures. Results from X-ray diffraction analysis and data in the literature are used to establish the nature of solid-phase equilibria in the system Fe–Ga–S in the area of compositions FeS–Ga<sub>2</sub>S<sub>3</sub>–S. The formation of the above ternary compounds and a wide range of solid solutions based on Ga<sub>2</sub>S<sub>3</sub> is confirmed. Partial molar functions of iron in ternary alloys are determined by combining thermodynamic data calculated from measurements of the EMF and the thermodynamic functions in the literature for compounds FeS<sub>2</sub> and FeS. These partial molar values and thermodynamic data for Ga<sub>2</sub>S<sub>3</sub> are used to calculate the standard entropies and thermodynamic functions of the formation of compounds FeGa<sub>2</sub>S<sub>4</sub> and Fe<sub>2</sub>Ga<sub>2</sub>S<sub>5</sub>, and of solid solutions based on Ga<sub>2</sub>S<sub>3</sub>, according to the diagram of solid phase equilibria for subsystem FeS–Ga<sub>2</sub>S<sub>3</sub>–S.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3522 - 3529"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388914","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. A. Dyshin, M. S. Kuzmikov, A. M. Kolker, M. G. Kiselev
{"title":"Efficiency Comparison of Amide Solvents for Dispersing of Carboxylated Single-Wall Carbon Nanotubes","authors":"A. A. Dyshin, M. S. Kuzmikov, A. M. Kolker, M. G. Kiselev","doi":"10.1134/S0036024424702790","DOIUrl":"10.1134/S0036024424702790","url":null,"abstract":"<p>A method for obtaining of carboxylated single-walled carbon nanotubes suspensions (SWNT) in a number of amide solvents is described. Using Raman spectroscopy, the “dissolving” and dispersing powers of solvents (<i>N</i>,<i>N</i>-dimethylacetamide, 2-pyrrolidone, and <i>N</i>-methylpyrrolidone) have been studied It was shown that <i>N</i>,<i>N</i>-dimethylacetamide is the best solvent among studied in this work for obtaining stable suspensions of carboxylated single-walled carbon nanotubes. The diameters of individual nanotubes prevailing in the suspension, as well as the degree of dispersion were estimated from the data obtained by deconvolution of characteristic spectral bands (radial “breathing” modes). Our estimation shows the presence of about 92% of individual nanotubes in the suspensions with <i>N</i>,<i>N</i>-dimethylacetamide, which is a remarkable result.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3285 - 3291"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388849","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}
K. V. Zherikova, E. S. Vikulova, S. V. Sysoev, L. N. Zelenina, N. B. Morozova
{"title":"Thermodynamic Study of the Phase Transitions of (Pivaloyltrifluoroacetonato)cyclooctadiene-1,5) Iridium","authors":"K. V. Zherikova, E. S. Vikulova, S. V. Sysoev, L. N. Zelenina, N. B. Morozova","doi":"10.1134/S0036024424702996","DOIUrl":"10.1134/S0036024424702996","url":null,"abstract":"<p>New data are obtained on the thermal behavior and sublimation and melting of (pivaloyltrifluoroacetonato)(cyclooctadiene-1,5)iridium {[Ir(cod)(ptac)]}. The condensed phase is studied via differential scanning calorimetry, and the complex’s temperature of melting is determined along with its enthalpy and entropy of fusion: <i>T</i><sub>melt</sub> = 405.9 ± 0.5 K; <span>({{Delta }_{{{text{fus}}}}}H_{{text{m}}}^{^circ })</span>(<i>T</i><sub>melt</sub>) = 20.4 ± 0.3 kJ mol<sup>−1</sup>; <span>({{Delta }_{{{text{fus}}}}}S_{{text{m}}}^{^circ })</span>; (<i>T</i><sub>melt</sub>) = 50.3 ± 0.7 J mol<sup>−1</sup> K<sup>−1</sup>. The temperature dependence of the saturated vapor pressure of [Ir(cod)(ptac)] in the 363–397 K range of temperatures is obtained from the flow. The thermodynamic characteristics of sublimation are calculated at the average temperature of the experimental range and 298.15 K: <span>({{Delta }_{{{text{subl}}}}}H_{{text{m}}}^{^circ })</span>(<i>T</i><sub>av</sub>) = 102.0 ± 1.8 kJ mol<sup>−1</sup>; <span>({{Delta }_{{{text{subl}}}}}S_{{text{m}}}^{^circ })</span>(<i>T</i><sub>av</sub>) = 188.5 ± 3.3 J mol<sup>−1</sup> K<sup>−1</sup>; <span>({{Delta }_{{{text{subl}}}}}H_{{text{m}}}^{^circ })</span>(298.15 K) = 107.3 ± 2.9 kJ mol<sup>−1</sup>; and <span>({{Delta }_{{{text{subl}}}}}S_{{text{m}}}^{^circ })</span>(298.15 K) = 204.1 ± 5.7 J mol<sup>−1</sup> K<sup>−1</sup>. The resulting values are compared to those of similar compounds of iridium(I) and other β-diketones, [Ir(cod)(β-dik)]. The results form the basis for developing a way of assessing the thermodynamic properties of complexes [M(cod)(β-dik)], which is needed when compounds (e.g., [Ag(cod)(β-dik)]) are hypersensitive to heating and it is impossible to determine reliable thermodynamic characteristics experimentally in order to establish the optimum conditions for the gas-phase deposition of etal-containing coatings.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 14","pages":"3429 - 3434"},"PeriodicalIF":0.7,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388810","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}