Chemical Thermodynamics and Thermal Analysis最新文献_第2页

Viscosity model of KCl-NaCl-H2O and CaCl2-NaCl-H2O brines, in the temperature range from 273.15 to 333.15 K KCl-NaCl-H2O和CaCl2-NaCl-H2O盐水在273.15 ~ 333.15 K温度范围内的粘度模型

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-12-11 DOI: 10.1016/j.ctta.2025.100253

Andrés Soto-Bubert , Rashmi Bhardwaj , Roberto Acevedo

{"title":"Viscosity model of KCl-NaCl-H2O and CaCl2-NaCl-H2O brines, in the temperature range from 273.15 to 333.15 K","authors":"Andrés Soto-Bubert , Rashmi Bhardwaj , Roberto Acevedo","doi":"10.1016/j.ctta.2025.100253","DOIUrl":"10.1016/j.ctta.2025.100253","url":null,"abstract":"<div><div>This article concerns the determination of viscosities for specific ternary brine systems, namely KCl–NaCl–H₂O and CaCl₂–NaCl–H₂O, using a mathematical fitting model based on a power-series expansion. The independent continuous variables are molality (moles of solute per kilogram of solvent) and temperature. The molality spans the dilution range of the salts, while the temperature varies from 273.15 K to 333.15 K. The proposed model interpolates the available literature data with an average absolute deviation (%AAD) of 1–5 % in both systems, at constant atmospheric pressure. The dissolution range was selected to avoid precipitation phenomena; for example, in the case of NaCl, the interval extends from 0 to 6.5 mol kg⁻¹, and a similar range applies to KCl. However, for CaCl₂ the range extends up to 9.2 mol kg⁻¹. Since adequate experimental data are not available over the full ranges of temperature and concentration, an approximate model was developed that—at least in principle—can provide extrapolated data that follow the trend of the isothermal surface variations as the system composition changes. This approach is justified because some isotherms are sufficiently populated with reliable experimental data. The proposed model is highly efficient and competitive, and it can serve as a basis for developing predictive viscosity models with a greater number of components.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100253"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786858","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

On the measurement of the junction potential between two aqueous single electrolyte solutions 两种单水电解质溶液间结电位的测量

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-12-06 DOI: 10.1016/j.ctta.2025.100252

Grazyna Wilczek-Vera , Juan H. Vera

引用次数: 0

Thermodynamic properties of isopropyl benzene (cumene) with aromatic hydrocarbons at temperature 298.15 K and under atmospheric pressure 异丙基苯（异丙烯）与芳烃在298.15 K和常压下的热力学性质

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-12-30 DOI: 10.1016/j.ctta.2025.100263

Dhirendra Kumar Sharma , Chandra pal Prajapati , Suneel Kumar

{"title":"Thermodynamic properties of isopropyl benzene (cumene) with aromatic hydrocarbons at temperature 298.15 K and under atmospheric pressure","authors":"Dhirendra Kumar Sharma , Chandra pal Prajapati , Suneel Kumar","doi":"10.1016/j.ctta.2025.100263","DOIUrl":"10.1016/j.ctta.2025.100263","url":null,"abstract":"<div><div>Experimental densities (ρ), viscosities (η), refractive indices (n), and sound velocities (u) were measured at 298.15 K and atmospheric pressure for binary liquid mixtures of isopropyl benzene (cumene) with ethylbenzene, toluene, mesitylene, n-propylbenzene, tert‑butylbenzene, and biphenyl. Based on these experimental results, various thermodynamic excess functions and deviation properties were subsequently evaluated. Physical properties such as density, viscosity, speed of sound, and refractive index play a crucial role in determining the excess thermodynamic properties of chemical mixtures. These properties provide valuable insight into molecular interactions and help predict the behaviour of complex chemical systems. However, comprehensive experimental data for these parameters are not always available for all mixtures, which limit the accuracy of thermodynamic modelling and analysis. The study provides new sets of experimental data, and the results indicate that the intermolecular interactions in the binary systems of isopropyl benzene (cumene) with the investigated aromatic hydrocarbons (ethylbenzene, toluene, mesitylene, n-propylbenzene, tert‑butylbenzene, and biphenyl) are relatively weak.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100263"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of CH4 hydrate formation and subsequent phase-dependent CO2 replacement kinetics in coarse porous media 粗孔介质中CH4水合物形成及随后相依赖的CO2置换动力学研究

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-01-14 DOI: 10.1016/j.ctta.2026.100267

L. Cruz-Castro, A. Albiter

{"title":"Investigation of CH4 hydrate formation and subsequent phase-dependent CO2 replacement kinetics in coarse porous media","authors":"L. Cruz-Castro, A. Albiter","doi":"10.1016/j.ctta.2026.100267","DOIUrl":"10.1016/j.ctta.2026.100267","url":null,"abstract":"<div><div>The replacement of CH<sub>4</sub> hydrates with CO<sub>2</sub> is a promising strategy for synergistic energy recovery and carbon sequestration; however, the influence of the physical state of injected CO<sub>2</sub> within high-permeability sediments remains poorly understood. This study comparatively investigates gaseous and liquid CO<sub>2</sub> injection into a coarse quartz sand matrix (711 µm). The results reveal an unexpected kinetic bottleneck for the liquid phase: despite the wide-pore structure that minimizes hydrodynamic resistance, CO<sub>2</sub> liquid achieved a replacement efficiency of only 8.47%, compared to a maximum of 63.65% for CO<sub>2</sub> gas. We identify that the low efficiency of CO<sub>2</sub> liquid is not due to macroscopic flow limitations, but rather an \"interfacial armoring\" effect. In this mechanism, a dense CO<sub>2</sub> hydrate film forms rapidly at the interface, blocking molecular diffusion a process exacerbated by the specific thermal energy demands and higher specific heat of the liquid phase. These findings demonstrate that high sediment permeability does not compensate for the thermodynamic constraints of liquid CO<sub>2</sub>, redefining site selection and phase criteria for large-scale carbon sequestration in continental margins.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100267"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermodynamic model for predicting the precipitation temperature of waxes using the activity model at high pressures 用活度模型预测蜡在高压下析出温度的热力学模型

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-01-03 DOI: 10.1016/j.ctta.2026.100264

Zahra Ghafourian , Mohammad Fani Kheshti , Mojtaba Saei Maghaddam

引用次数: 0

Terpene-based hydrophobic (D)ESs: A systematic review of physiochemical properties 萜烯基疏水性(D)ESs：理化性质的系统综述

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-12-04 DOI: 10.1016/j.ctta.2025.100249

Manyoni Lindokuhle , Kaniki Tumba , Nkululeko Nkosi , Thokozani Ngema

{"title":"Terpene-based hydrophobic (D)ESs: A systematic review of physiochemical properties","authors":"Manyoni Lindokuhle , Kaniki Tumba , Nkululeko Nkosi , Thokozani Ngema","doi":"10.1016/j.ctta.2025.100249","DOIUrl":"10.1016/j.ctta.2025.100249","url":null,"abstract":"<div><div>A new class of green solvents, called (deep) eutectic solvents has expanded substantially since Abbott's 2003 study. This expansion has culminated in a subclass known as hydrophobic (deep) eutectic solvents, which has sparked extensive research into their application in industry, particularly extraction technologies. Although a solvent's characteristics play a major role in its adoption in industry, it is now well known that the components used to prepare these kinds of solvents affect their properties. Furthermore, the components used can precisely adjust (or fine-tune) their characteristics for various industrial applications, including the extraction of various substances. Despite the growing number of papers on the application of (deep) eutectic solvents, including review articles, a comprehensive summary of their physicochemical features in relation to their chemical composition is either lacking or inconsistently documented. In this study review, we have collected and presented literature data on the physiochemical properties of hydrophobic terpene-based, particularly menthol-based and thymol-based (deep) eutectic solvents. Moreover, the literature data is presented in tables, and all identified inconsistencies in the properties are discussed and highlighted.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100249"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145733245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermodynamic phase stability, structural, mechanical, optoelectronic, and thermoelectric properties of the III-V semiconductor AlSb for energy conversion applications 用于能量转换的III-V型半导体AlSb的热力学相稳定性、结构、机械、光电和热电性能

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-12-16 DOI: 10.1016/j.ctta.2025.100255

Iskandar Raufov , Dilshod Nematov , Saidjafar Murodzoda , Sakhidod Sattorzoda , Anushervon Ashurov

{"title":"Thermodynamic phase stability, structural, mechanical, optoelectronic, and thermoelectric properties of the III-V semiconductor AlSb for energy conversion applications","authors":"Iskandar Raufov , Dilshod Nematov , Saidjafar Murodzoda , Sakhidod Sattorzoda , Anushervon Ashurov","doi":"10.1016/j.ctta.2025.100255","DOIUrl":"10.1016/j.ctta.2025.100255","url":null,"abstract":"<div><div>This study presents a first-principles investigation of the structural, thermodynamic, electronic, optical, and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43 m) and hexagonal (P6<sub>3</sub>mc) phases. Both structures are dynamically and mechanically stable, which is confirmed by phonon calculations and the Born-Huang criteria. The lattice constants obtained using the SCAN and PBEsol functionals show good agreement with experimental data. The cubic phase has a direct band gap of 1.66–1.78 eV, while the hexagonal phase has 1.48–1.59 eV, as confirmed by mBJ and HSE06 calculations. Under external pressure, the band gap decreases in the cubic phase and increases in the hexagonal phase due to different s-p orbital hybridization mechanisms. The optical absorption coefficient reaches 10<sup>6</sup> cm<sup>-1</sup>, which is comparable to or higher than values known for other III–V semiconductors. The Seebeck coefficient exceeds 1500 µV/K under intrinsic conditions, and the thermoelectric performance improves above 600 K due to enhanced phonon scattering and lattice anharmonicity. The calculated formation energies (-1.316 eV for F-43 m and -1.258 eV for P6<sub>3</sub>mc) confirm that the cubic phase is thermodynamically more stable. The hexagonal phase shows higher anisotropy and lower lattice stiffness, which is beneficial for thermoelectric applications. These results demonstrate how crystal symmetry, phonon behavior, and charge transport are connected, and they provide useful guidance for the design of AlSb-based materials for optoelectronic and energy-conversion technologies.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100255"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploration and interpretation of dielectric relaxation parameters of binary mixtures at low temperature using TDR 低温下二元混合物介电弛豫参数的TDR探索与解释

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-12-02 DOI: 10.1016/j.ctta.2025.100247

S.S. Birajdar , A.C. Kumbharkhane , D.B. Suryawanshi

引用次数: 0

Thermodynamic study of GeTe-rich germanium antimony tellurides using electromotive force measurements 利用电动势测量富锗碲化锑的热力学研究

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-12-29 DOI: 10.1016/j.ctta.2025.100262

E.N. Orujlu , A.N. Mammadov , A.M. Orujlu , M.B. Babanly

{"title":"Thermodynamic study of GeTe-rich germanium antimony tellurides using electromotive force measurements","authors":"E.N. Orujlu , A.N. Mammadov , A.M. Orujlu , M.B. Babanly","doi":"10.1016/j.ctta.2025.100262","DOIUrl":"10.1016/j.ctta.2025.100262","url":null,"abstract":"<div><div>In this work, the thermodynamic properties of the GeTe-rich layered ternary compounds Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub>, Ge<sub>3</sub>Sb<sub>2</sub>Te<sub>6</sub>, and Ge<sub>4</sub>Sb<sub>2</sub>Te<sub>7</sub> were investigated using electromotive-force (EMF) measurements in the temperature interval 300–450 K. To ensure correct electrode selection, the solid-phase equilibria in the were first examined, and the corresponding equilibrium diagram for the GeTe-rich compositional region was refined using powder X-ray diffraction. Based on these results, concentration cells of the type (–) GeTe (solid) │ glycerol-KCl │ Ge-Sb-Te (solid) (+) were assembled, and linear EMF-temperature dependences were obtained for the three phase regions. The partial molar Gibbs free energies, enthalpies, and entropies of Ge in the corresponding equilibrated alloys were calculated from the EMF data, and the standard thermodynamic functions of formation of Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub>, Ge<sub>3</sub>Sb<sub>2</sub>Te<sub>6</sub>, and Ge<sub>4</sub>Sb<sub>2</sub>Te<sub>7</sub> were derived using the method of virtual-cell reactions. The obtained values were compared with available literature data, including experimental results and theoretical calculation data. The results provide a consistent and experimentally validated thermodynamic dataset essential for accurate phase-diagram construction, assessment of phase stability, and predictive modeling of Ge-Sb-Te materials.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100262"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880394","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Liquid–liquid equilibria and NRTL thermodynamic modeling of thiophene extraction from ternary n-paraffin mixtures (C12, C14, and C16) with methylimidazolium hexafluorophosphate ionic liquids 六氟磷酸甲基咪唑离子液体萃取三元正石蜡混合物（C12、C14和C16）中噻吩的液液平衡和NRTL热力学模型

Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-12-21 DOI: 10.1016/j.ctta.2025.100257

Abubaker A. Mohammad, Abdullah Aljasmi, Adel S. Al-Jimaz, Khaled H.A.E. Alkhaldi, Mohammad S. AlTuwaim

{"title":"Liquid–liquid equilibria and NRTL thermodynamic modeling of thiophene extraction from ternary n-paraffin mixtures (C12, C14, and C16) with methylimidazolium hexafluorophosphate ionic liquids","authors":"Abubaker A. Mohammad, Abdullah Aljasmi, Adel S. Al-Jimaz, Khaled H.A.E. Alkhaldi, Mohammad S. AlTuwaim","doi":"10.1016/j.ctta.2025.100257","DOIUrl":"10.1016/j.ctta.2025.100257","url":null,"abstract":"<div><div>Reducing sulfur content in fuels is vital for minimizing sulfur oxide emissions and their environmental impacts. This study examines the liquid–liquid extraction of thiophene (C₄H₄S) from model diesel fuels using imidazolium-based ionic liquids as selective solvents. The systems investigated involved <em>n</em>-dodecane, <em>n</em>-tetradecane, or <em>n</em>-hexadecane with thiophene and one of three ionic liquids: 1-octyl-3-methylimidazolium hexafluorophosphate [C<sub>8</sub>mim][PF₆], 1-nonyl-3-methylimidazolium hexafluorophosphate [C<sub>9</sub>mim][PF₆], and 1-decyl-3-methylimidazolium hexafluorophosphate [C<sub>10</sub>mim][PF₆]. Liquid–liquid equilibrium (LLE) data were measured at 313.15 K and 101.3 kPa, with distribution ratios and selectivity values determined to evaluate desulfurization efficiency. The effect of alkyl chain length in both the hydrocarbon and the ionic liquid phases was systematically investigated. The Non-Random Two-Liquid (NRTL) model successfully correlated the experimental data, yielding low root-mean-square deviations and reliable binary interaction parameters. Ternary phase diagrams, constructed with experimental and calculated tie-lines, illustrate the extraction performance. The findings (<em>K</em> = 2.57–4.49, <em>S</em> = 128–625) demonstrate that the investigated ionic liquids exhibit high efficiency in thiophene extraction, underscoring their suitability as promising candidates for fuel desulfurization applications.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100257"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0