Russian Journal of Physical Chemistry A最新文献

{"title":"Influence of Interfacial Phenomena on the Behavior of Condensate Gas Phase in Low-Permeability and Dense Porous Media","authors":"Hanmin Tu,&nbsp;Shiyong Hu,&nbsp;Ping Guo,&nbsp;Xinyu Wang,&nbsp;Zhongshun Min,&nbsp;Haiyan He","doi":"10.1134/S0036024424702261","DOIUrl":"10.1134/S0036024424702261","url":null,"abstract":"<p>Low-permeability and tight condensate gas reservoirs are critically important in gas field development due to their substantial reserves and high economic value. However, retrograde condensation significantly affects oil and gas productivity during development. Understanding the impacts of interfacial phenomena in porous media is crucial for enhancing recovery rates of gas and condensate oil. This study integrates the capillary effect and adsorption into a phase equilibrium model, based on the Peng–Robinson equation of state (PR-EOS), to account for interfacial phenomena. The results indicate that the interfacial phenomena significantly impact the phase behavior of condensate gas. Interfacial effects increased the dew point pressure (<i>P</i>_<i>d</i>) by 0.47 MPa and the maximum condensate oil saturation (<i>S</i>_omax) by 3.95%. Capillary pressure primarily affects fluid phase behavior and mobility, while adsorption influences fluid composition and interfacial tension. When the capillary radius (<i>r</i>) is less than 100 nm, <i>P</i>_<i>d</i> increases rapidly with decreasing <i>r</i>. At a pore radius of 30 nm, <i>P</i>_<i>d</i> and <i>S</i>_omax increased by 1.06 MPa and 5.23%, respectively. Higher heavy component content in the fluids enhances capillary pressure and desorption, leading to increased <i>P</i>_<i>d</i> and <i>S</i>_omax. Ignoring adsorption and capillary effects can adversely affect reservoir development. The established numerical model considering complex adsorption characteristics and capillary pressure is crucial for understanding phase behavior in high-temperature, high-pressure porous media and optimizing development strategies for condensate gas reservoirs.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 13","pages":"2974 - 2990"},"PeriodicalIF":0.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995062","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":"Applicability of Embedded Atom Model (EAM) Potentials to Liquid Silicon and Germanium","authors":"D. K. Belashchenko","doi":"10.1134/S0036024424702418","DOIUrl":"10.1134/S0036024424702418","url":null,"abstract":"<p>Embedded atom model (EAM) potentials are proposed for liquid silicon and germanium. The potentials are calculated from diffraction data using Shommers’ algorithm and presented in the form of tables and piecewise continuous polynomials. Each pair term contributed to the potential takes the form of a hard-sphere model with a downward step. Properties of liquid Si and Ge (density, energy, bulk modulus, and coefficients of self-diffusion) are calculated at temperatures up to 2000 K and agree well with experimental data. It is found that bond directionality virtually disappears after melting at typical densities of liquid Si and Ge. It is suggested that bond directionality might reemerge upon heating and reducing the melt densities by 200–300%.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 13","pages":"3172 - 3184"},"PeriodicalIF":0.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994866","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":"Theoretical Evaluation of Second Virial Coefficient over Yukawa Potential","authors":"Elif Somuncu,&nbsp;Bahtiyar A. Mamedov","doi":"10.1134/S0036024424702522","DOIUrl":"10.1134/S0036024424702522","url":null,"abstract":"<p>In this paper, a new simple, and the easy analytical formula is proposed to calculate the second virial coefficient with Yukawa potential. As it is known, the suggested analytical formula can be used to investigate some thermodynamic properties and predictors for protein crystallization and intermolecular interaction potential of fluids. The formula is tested for gas-liquid critical points and Hard-core Yukawa potential with different interaction ranges. The calculation results have been compared with different methods in literature data and the results agree with the literature data. Note that the second virial coefficient can provide significant results in the evaluated protein crystallization and investigate the gas-liquid separation with critical temperature.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 13","pages":"3001 - 3008"},"PeriodicalIF":0.7,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142994874","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":"Erratum to: Predicting the Thermodynamic Characteristics of New Products of N,N-Dimethylhydrazine Transformation in the Gas Phase","authors":"A. E. Karnaeva,&nbsp;I. V. Minenkova,&nbsp;O. I. Grinevich,&nbsp;Yu. V. Minenkov,&nbsp;A. A. Otlyotov,&nbsp;A. N. Stavrianidi,&nbsp;A. K. Buryak","doi":"10.1134/S0036024424120021","DOIUrl":"10.1134/S0036024424120021","url":null,"abstract":"","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 12","pages":"2926 - 2926"},"PeriodicalIF":0.7,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142672372","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 Properties of (CaO)0.5(Al2O3)0.1(SiO2)0.4 Glass","authors":"A. S. Arkhipin,&nbsp;A. Pisch,&nbsp;S. V. Kuzovchikov,&nbsp;A. V. Khvan,&nbsp;N. N. Smirnova,&nbsp;A. V. Markin,&nbsp;I. A. Uspenskaya","doi":"10.1134/S0036024424701899","DOIUrl":"10.1134/S0036024424701899","url":null,"abstract":"<p>Thermodynamic properties of (CaO)_0.501(Al₂O₃)_0.098(SiO₂)_0.401 (Ca40.10) glass are studied using two techniques: low-temperature vacuum adiabatic calorimetry and high-temperature drop solution calorimetry. The enthalpy of formation from oxides (−17.6 ± 2.6 kJ/mol) is determined for the first time. Heat capacity is shown to grow monotonically with temperature in the interval of 8 to 357 K. No phase transitions are revealed in this region of temperatures. Results from measuring heat capacity are approximated using the semi-empirical Planck–Einstein model. The possibility of using incremental scheme to estimate the heat capacity of ternary glasses formed by calcium, aluminium, and silicon oxides is confirmed.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 12","pages":"2681 - 2690"},"PeriodicalIF":0.7,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142672463","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[2.2.2] from Water to a Water–Ethanol Solvent","authors":"V. A. Isaeva,&nbsp;E. I. Pogodina,&nbsp;A. S. Katolikova","doi":"10.1134/S0036024424701905","DOIUrl":"10.1134/S0036024424701905","url":null,"abstract":"<p>Gibbs energies of the transfer of cryptand[2.2.2] from water to a water–ethanol solvent of variable composition are determined from the interphase distribution of the substance between immiscible phases at a temperature of 298 K composition. It is established that the solvation of cryptand[2.2.2] weakens upon an increase in the concentration of alcohol in the solution. Literature data are used to calculate Gibbs energies of the transfer of protonated cryptand[2.2.2] and complexes of it with nickel(II) and copper(II) ions from water to water–ethanol mixtures.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 12","pages":"2691 - 2696"},"PeriodicalIF":0.7,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142672464","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":"Increased Informativeness of the Input Signal in Gas Chromatography when Using a Syringe to Introduce the Adsorbed Substance into a Column with No Adsorbent","authors":"A. V. Larin","doi":"10.1134/S0036024424702091","DOIUrl":"10.1134/S0036024424702091","url":null,"abstract":"<p>An experiment is performed on introducing methane with a syringe at different helium flow rates on a chromatographic column free of adsorbent. It is found that the input signals generated in this case are satisfactorily described by an elution curve equation that is a correct solution to the direct problem of linear adsorption dynamics. A separate example shows that the input signals at the same flow rate coincide with one another quite well. The centers of gravity to the left and right of the input signal’s maximum are calculated, considerably expanding its content of information.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 12","pages":"2838 - 2841"},"PeriodicalIF":0.7,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142672469","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":"Studying the Properties of Membranes for Isotopic Exchange between Hydrogen and Water in Membrane Contact Devices","authors":"A. Yu. Chebotov,&nbsp;I. A. Vorakso,&nbsp;I. L. Rastunova,&nbsp;M. B. Rozenkevich","doi":"10.1134/S0036024424702145","DOIUrl":"10.1134/S0036024424702145","url":null,"abstract":"<p>Results are presented from studying the permeability of Nafion-type perfluorinated sulfonic cation-exchange membranes used in membrane contact devices (MCDs) for chemical isotopic exchange between water and hydrogen. It is shown that the permeability of a perfluorinated sulfonic cation-exchange membrane grows after modifying it with Fe³⁺ ions and subsequent regeneration with a nitric acid solution. The best effect is observed for Nafion 212 membrane (50.8 µm), since its permeability is approximately tripled in the 298–343 K range of temperatures. It is shown that the state of a membrane has no effect on the observed energy of activation. Energy <i>E</i>_a = 14 ± 4 kJ/mol indicates that isotopic exchange is controlled by diffusion processes.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 12","pages":"2870 - 2873"},"PeriodicalIF":0.7,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142672523","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":"Real or Artificial Stability of ({text{CH}}_{5}^{ + }) Ions and Deuterated Variants ({mathbf{C}}{{{mathbf{H}}}_{x}}{mathbf{D}}_{{left( {5 - x} right)}}^{ + }) Based on Ab Initio Calculation and Rotational Spectrum","authors":"Majid Monajjemi,&nbsp; Fatemeh Mollaamin","doi":"10.1134/S0036024424702029","DOIUrl":"10.1134/S0036024424702029","url":null,"abstract":"<p>Protonated methane, <span>({text{CH}}_{5}^{ + })</span>, has unusual vibrational and rotational behavior because its three nonequivalent equilibrium structures have nearly identical energies and its five protons scramble freely. The highly flexible <span>({text{CH}}_{5}^{ + })</span>, molecular ion has been shown by ab initio calculations to have 120 symmetrically equivalent minima of <i>Cs</i> symmetry in its ground electronic state. Complete proton rearrangement, making all minima accessible to each other, is possible as a result of two large-amplitude internal motions: an internal rotation about the <i>C</i>₃ axis with an ab initio barrier of 30 cm^–1 and an internal flip motion with an ab initio barrier of 300 cm^–1 that exchanges protons between the H₂ and <span>({text{CH}}_{3}^{ + })</span> groups. We calculate the structure of the <i>J =</i> 2 <span>( leftarrow )</span>1 and 1 <span>( leftarrow )</span> 0 rotational transitions of <span>({text{CH}}_{5}^{ + })</span>, <span>({text{CD}}_{5}^{ + })</span> and also other variants containing <span>({text{C}}{{{text{H}}}_{x}}{text{D}}_{{(5 - x)}}^{ + })</span>. Although many theoretical papers have been published on the quantum mechanics of these systems, a better understanding requires spectral and conformational analysis. Post Hartree-Fock, Møller-Plesset and DFT calculation with the correlation consistent polarized valence double and triple zeta basis sets have done for the zero-point energies of <span>({text{C}}{{{text{H}}}_{x}}{text{D}}_{{(5 - x)}}^{ + })</span>. The present results indicates the mode 8, 12, and 10 agree with qualitative of <span>({text{CH}}_{5}^{ + })</span>, which is highly fluxional and has a complex spectrum while the C–X bonds which are broken and reformed all the time. The spectrum of mode 12 is highly complex with huge red-and some blue shifts. In particular, they can be attributed to the rapid coupling of the original CH-stretching normal mode to motions more closely related to isomerization, i.e., bending or rocking. There has thus been a long debate whether <span>({text{CH}}_{5}^{ + })</span> has a structure at all or not and is it real rotational motions or artificial<b>.</b> In addition, we include the contribution to the torsional barrier from the zero point energies of the other (high-frequency) vibrations, the effect of centrifugal distortion, and the effect of second-order rotation-vibration interactions.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 12","pages":"2778 - 2791"},"PeriodicalIF":0.7,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142672683","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 Tension and Adsorption at the Vapor–Liquid Interface in a Methane–Ethane System","authors":"D. Yu. Lenev,&nbsp;S. A. Zakharov,&nbsp;V. V. Pisarev","doi":"10.1134/S0036024424702066","DOIUrl":"10.1134/S0036024424702066","url":null,"abstract":"<p>Molecular dynamics is used to calculate the vapor–liquid equilibrium and liquid–vapor surface tension for a methane–ethane system. Good agreement of the parachor value for ethane between the molecular model and experimental data is shown for the 203–253 K range of temperatures and pressures up to 60 atm. The dependence of the surface tension of the mixture on pressure in the range of 4–40 atm at a temperature of 213 K shows a drop in both the surface tension and the difference in densities between the liquid and vapor as the pressure rises and approaches the critical locus. Approximating the density profiles obtained for the same conditions, it is concluded that the width of the interphase boundary also grows. The amount of methane adsorbed on the surface of the liquid film is calculated. The dependence of the molar adsorption of methane on the difference between the densities of the components in the liquid and gas phases is obtained, along with its analytical expression in the context of the Gibbs theory. Features of the approach that is used include no need for approximations of the ideal gas or the ideal solution, and the use of only experimentally obtained data as input. The resulting values of methane adsorption are in good agreement with the derived analytical dependence.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"98 12","pages":"2816 - 2822"},"PeriodicalIF":0.7,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142672686","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}