Journal of Solution Chemistry最新文献_第4页

Molecular Interactions in Binary Mixtures of n-Alkylmethylimidazolium bis(trifluoromethylsulfonyl)imide + Acetonitrile: Thermophysical and Density Functional Theory Studies n-烷基甲基咪唑-双（三氟甲基磺酰基）亚胺+乙腈二元混合物中的分子相互作用：热物理和密度泛函理论研究

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-09-28 DOI: 10.1007/s10953-024-01418-z

Naushad Anwar, Mohammad Jane Alam, Shabbir Ahmad, Abdullah Alarifi, Mohd Afzal

{"title":"Molecular Interactions in Binary Mixtures of n-Alkylmethylimidazolium bis(trifluoromethylsulfonyl)imide + Acetonitrile: Thermophysical and Density Functional Theory Studies","authors":"Naushad Anwar, Mohammad Jane Alam, Shabbir Ahmad, Abdullah Alarifi, Mohd Afzal","doi":"10.1007/s10953-024-01418-z","DOIUrl":"10.1007/s10953-024-01418-z","url":null,"abstract":"<div>This work is based on the investigation of thermophysical properties of pure ionic liquids {ILs; 1-ethyl-/1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide; [EMIM][(NTf)2], [BMIM][(NTf)2], solvent acetonitrile (ACN), and its binary mixtures. Under these investigations, density (ρ) and ultrasonic velocity (u) were measured using high-precision vibrating-tube densitometer and viscosity (η) with an automated falling ball microviscometer for all components as functions of the mole fraction of ILs (({x}_{1})) at T = 298.15–323.15 K and p = 0.1 MPa. ρ, u, and η data of pure and binary components were used to evaluate excess/deviation parameters, and these parameters are correlated utilizing the extended form of Redlich–Kister equation. Interactions inside the ion pair of ILs and ILs–solvent are well discussed in terms of various specific/nonspecific forces of attractions. The interactions between the ion pair (({[text{EMIM}]}^{+})/(left[text {BMIM}right]^{+}) and ({left[{text{NTf}}_{2}right]}^{-})) as well as IL solvent was calculated using Density Functional Theory (DFT) in terms of various parameters at the D3-B3LYP/6–311 + + G(d,p) level of theory. Moreover, various molecular properties, including structures, frontier molecular orbitals, electrostatic potentials, atomic charges, dipole moments, interaction energies, reactivity descriptors, zero-point energy (ZPE), and heat capacity, were obtained at the same level of theory. Thereafter, the natural bond orbital (NBO) analyses were performed to see all the interactions between donor–acceptor atoms at molecular level.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 2","pages":"218 - 245"},"PeriodicalIF":1.4,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143109628","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}

引用次数: 0

An Excess Chemical Potential for Hard-Sphere Diatomic Liquid from Integral Equation Approach 用积分方程法求硬球双原子液体的超化学势

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-09-24 DOI: 10.1007/s10953-024-01414-3

Banzragch Tsednee

{"title":"An Excess Chemical Potential for Hard-Sphere Diatomic Liquid from Integral Equation Approach","authors":"Banzragch Tsednee","doi":"10.1007/s10953-024-01414-3","DOIUrl":"10.1007/s10953-024-01414-3","url":null,"abstract":"<div>The reference interaction site model (RISM) theory has been employed in the study of hard homonuclear and heteronuclear diatomic liquids. The RISM equation coupled with the Percus–Yevick and Martynov–Sarkisov closures has been solved numerically. The excess chemical potential has been computed using analytic expression based on correlation functions. An improved prediction of an excess chemical potential has been done with an interpolation scheme, which relates an excess chemical potential for hard-sphere fluid to that of tangent hard-sphere diatomic fluid at the same density. Our findings for an excess chemical potential for hard homonuclear fluid are compared with available accurate data. Maximum deviations of the excess chemical potential from the Percus–Yevick and Martynov–Sarkisov approximations are of (9.56%) and of (5.58%), respectively. Some values of numerically obtained excess chemical potential for hard heteronuclear diatomic fluid present good comparison with available Monte Carlo data. To our knowledge, this is the first attempt to calculate an excess chemical potential for hard diatomic fluid in the Martynov–Sarkisov approximation. Moreover, radial distribution functions for hard-sphere, tangent hard homonuclear, and heteronuclear diatomic fluids from the Martynov-Sarkisov approximation are in good agreement with those in the literature.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 2","pages":"204 - 217"},"PeriodicalIF":1.4,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143109535","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}

引用次数: 0

Correlation Between PFP, ERAS, PC-SAFT Models and Experimental Validation Through Thermodynamic and Spectroscopic Analysis of Acetonitrile with Chloro Derivatives of Ethane Binary Mixtures at Varying Temperatures PFP， ERAS， PC-SAFT模型的相关性及其在不同温度下乙腈与乙烷氯衍生物二元混合物热力学和光谱分析的实验验证

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-09-23 DOI: 10.1007/s10953-024-01411-6

Hadi Taheri Parsa, Hossein Iloukhani, Khatereh Khanlarzadeh

{"title":"Correlation Between PFP, ERAS, PC-SAFT Models and Experimental Validation Through Thermodynamic and Spectroscopic Analysis of Acetonitrile with Chloro Derivatives of Ethane Binary Mixtures at Varying Temperatures","authors":"Hadi Taheri Parsa, Hossein Iloukhani, Khatereh Khanlarzadeh","doi":"10.1007/s10953-024-01411-6","DOIUrl":"10.1007/s10953-024-01411-6","url":null,"abstract":"<div>The goal of this research is to examine the characteristics and interactions of mixtures containing acetonitrile (ACN) and various chloro derivatives of ethane, including 1,2-dichloroethane, 1,1,1-trichloroethane, and 1,1,2,2-tetrachloroethane. To accomplish this objective, measurements for density (ρ), speed of sound (u), and refractive index (nD) were taken at temperatures between 293.15 K and 303.15 K and an ambient pressure of 81.5 kPa. Various thermodynamic derived properties such as excess molar volumes (({V}_{text{m}}^{text{E}})), excess isentropic compressibilities (({kappa }_{text{S}}^{text{E}})), viscosity deviations (Δη), excess Gibbs energy of activation (({Delta G}^{*text{E}})), and refractive indices deviation ((Delta n_{varphi {text{D}}})) were determined within the specified temperature range. The experimental data were analyzed using the Redlich–Kister polynomial relation for correlation purposes. Furthermore, the Prigogine–Flory–Patterson Theory (PFP) and Extended Real Association Solution (ERAS) models were utilized to correlate the excess molar volumes, while the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) model with one adjustable parameter was used to correlate densities. Additionally, the Fourier Transform Infrared spectroscopy (FT-IR) was employed to explore interactions between these different molecules. The results obtained indicate that intermolecular forces in these substances are altered when they are combined in mixtures.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 2","pages":"178 - 203"},"PeriodicalIF":1.4,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143109271","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}

引用次数: 0

Liquid–Liquid Equilibria Data and Thermodynamic Modeling of {Mesityl Oxide + Diethoxymethane + Water} Ternary System at 303.15, 313.15, 323.15 K Under 101.325 kPa 在 303.15、313.15、323.15 K 和 101.325 kPa 下{氧化甲酯 + 二乙氧基甲烷 + 水}三元体系的液液平衡数据和热力学模型

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-09-19 DOI: 10.1007/s10953-024-01398-0

Hongyue Guo, Tao Li, Qingsong Li, Zhongtao Li

引用次数: 0

Thermophysical Properties for Binary Mixtures of Cumene and Linear/Cyclic Ketones, at Several Temperatures and Atmospheric Pressure 若干温度和大气压力下的茚和线性/环状酮二元混合物的热物理性质

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-09-17 DOI: 10.1007/s10953-024-01403-6

Dana Drăgoescu, Alexander Shchamialiou

{"title":"Thermophysical Properties for Binary Mixtures of Cumene and Linear/Cyclic Ketones, at Several Temperatures and Atmospheric Pressure","authors":"Dana Drăgoescu, Alexander Shchamialiou","doi":"10.1007/s10953-024-01403-6","DOIUrl":"10.1007/s10953-024-01403-6","url":null,"abstract":"<div>The thermophysical properties, as densities, speeds of sound, and refractive indices, for pure compounds: iso-propylbenzene (cumene), cyclopentanone, and diethylketone (3-pentanone), as well as for their two selected binary mixtures, have been measured over the entire range of composition, at few temperatures between (298.15 and 318.15) K and atmospheric pressure p = 0.1 MPa. From the experimental results, the thermodynamic properties, namely: the excess molar volumes, the partial or apparent molar volumes, the isentropic compressibilities, the excess isentropic compressibilities and the excess molar isentropic compressions, have been calculated. The values of experimental excess molar volumes have been used to test the applicability of the Prigogine–Flory–Patterson (PFP) theory and the results were analyzed in terms of molecular interactions and structural effects, occurred between the components of the mixtures. Moreover, from the measured densities data, the surface tensions and the surface tension deviations, for both mixtures have been predicted. Also, using the experimental density and speed of sound data, the acoustic impedance values were estimated. From the experimental refractive index data, the deviations in refractive indices, the molar refractions and the excess molar refractions, have been calculated. Furthermore, the refractive indices values have been used for the prediction of the space-filling factor and the specific refraction. All the excess thermodynamic properties calculated for both mixtures, have been correlated with composition by the Redlich–Kister polinomial equation. The values of the excess properties have been represented graphically. The parameters of correlation were estimated and their values have been reported at working temperatures.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 1","pages":"1 - 30"},"PeriodicalIF":1.4,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142268331","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}

引用次数: 0

Thermophysical and Excess Properties of Binary Mixtures of Dibutyl Ether and Components of Biodiesel 二丁基醚和生物柴油成分二元混合物的热物理性质和过量特性

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-09-15 DOI: 10.1007/s10953-024-01419-y

Dan Li, Xuena Zhang, Chunling Xin, Meifang Liu

引用次数: 0

Modeling and Experimental Measurement of NaCl and KCl Solubility: A Laser Monitoring-Based Method NaCl 和 KCl 溶解度的建模与实验测量：基于激光监测的方法

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-09-04 DOI: 10.1007/s10953-024-01415-2

Vahid Jouyban-Gharamaleki, Elaheh Rahimpour, Abolghasem Jouyban

引用次数: 0

Solubility and Thermodynamics of Ivermectin in Aqueous Mixtures of 1-Propanol/2-Propanol 伊维菌素在 1-丙醇/2-丙醇水性混合物中的溶解度和热力学特性

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-09-02 DOI: 10.1007/s10953-024-01416-1

Soma Khezri, Reza Ghotaslou, Kader Poturcu, Jafar Soleymani, Elaheh Rahimpour, Abolghasem Jouyban

{"title":"Solubility and Thermodynamics of Ivermectin in Aqueous Mixtures of 1-Propanol/2-Propanol","authors":"Soma Khezri, Reza Ghotaslou, Kader Poturcu, Jafar Soleymani, Elaheh Rahimpour, Abolghasem Jouyban","doi":"10.1007/s10953-024-01416-1","DOIUrl":"10.1007/s10953-024-01416-1","url":null,"abstract":"<div>The study aimed to investigate the solubility and thermodynamic properties of ivermectin in two binary solvent mixtures including (1-propanol + water) and (2-propanol + water). The study was conducted over a temperature range of 293.2–313.2 K. Ivermectin solubility was found to increase with temperature in both solvent systems, with higher solubility values observed at elevated temperatures and in mixtures containing 0.8 mass fraction of 1-propanol and 2-propanol. Furthermore, comparative analysis revealed that the solubility of ivermectin was significantly higher in mixtures composed of 1-propanol and water compared to those comprising 2-propanol and water. In order to analyze the experimental solubility data, a variety of linear and nonlinear models was utilized and subsequently their mean relative deviations (MRD%) to the experimental values was compared to assess their effectiveness. Computed MRD% lower than 27% demonstrated promising results in predicting and describing ivermectin solubility in binary mixtures. Additionally, the study calculated apparent thermodynamic parameters, including Gibbs energy, enthalpy, and entropy, using the van’t Hoff and Gibbs equations. Thermodynamic analysis indicates that ivermectin dissolves readily in both mixtures due to a decreased Gibbs free energy, increased entropy, and heat absorption during dissolution.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 1","pages":"92 - 108"},"PeriodicalIF":1.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142207077","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}

引用次数: 0

Activity Coefficients of the System {yNaCl + (1 − y)NaH2PO4}(aq) AT T = 298.15 K Determined by Electromotive Force Measurements 通过电动势测量确定的 {yNaCl + (1 - y)NaH2PO4}(aq) AT T = 298.15 K 系统的活性系数

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-08-30 DOI: 10.1007/s10953-024-01409-0

Daniela Ž. Popović, Tijana G. Ivanović, Jelena Miladinović, Zoran P. Miladinović, Ferenc T. Pastor, Mouad Arrad, Tijana Tomović

{"title":"Activity Coefficients of the System {yNaCl + (1 − y)NaH2PO4}(aq) AT T = 298.15 K Determined by Electromotive Force Measurements","authors":"Daniela Ž. Popović, Tijana G. Ivanović, Jelena Miladinović, Zoran P. Miladinović, Ferenc T. Pastor, Mouad Arrad, Tijana Tomović","doi":"10.1007/s10953-024-01409-0","DOIUrl":"10.1007/s10953-024-01409-0","url":null,"abstract":"<div>The mean ionic activity coefficients of NaCl in the system {yNaCl + (1 − y) NaH2PO4}(aq) were determined by electromotive force measurements (EMF) in two series in which the NaCl ionic strength fraction was as follows: I series, y = (0.2368; 0.3101; 0.4101; 0.5051; 0.6090; 0.7775; 0.9039) and II series, y = (0.1998; 0.4005; 0.5993; 0.8105) in the range of total ionic strength of the solution Im = (0.0887–1.0081) mol·kg−1 at a temperature T = 298.15 K. A cell of the Na–ISE∣({text{NaCl}(m}_{text{NaCl}})), ({text{Na}}{text{H}_{2}text{PO}}_{4}{(m}_{{text{Na}}{text{H}_{2}text{PO}}_{4}}))∣Ag∣AgCl type was utilized for the EMF measurements. The standard electrode potential of the electrode pair was estimated as E0 = 23.2288 mV. The values of the mean ionic activity coefficient of NaCl in the mixed electrolyte solution, ({gamma }_{pm text{NaCl}}), were determined using the Nerst equation. The experimental results from this study were treated with the models proposed by Pitzer, Clegg and Scatchard to estimate the mixture parameters. A high degree of agreement was found between the experimental and calculated values of the mean ionic activity coefficients of NaCl with an average standard deviation of fit being (text{s}.text{d}.left({gamma }_{pm }right)sim) 2.5·10–3 for each of the three models. The values of the osmotic coefficients of the system {yNaCl + (1 − y)NaH2PO4}(aq) were estimated based on the determined model parameters and compared with literature data. Negligible differences were found between the estimated and experimental values of the osmotic coefficients.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 1","pages":"73 - 91"},"PeriodicalIF":1.4,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10953-024-01409-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142207095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Protic Ionic Liquids with Chelating Amine 含螯合胺的质离子液体

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-08-28 DOI: 10.1007/s10953-024-01408-1

Chi Wang, Jing-jing Zhu, Yue Qiu, Hui Wang, Yu Xu, Hossein Haghani, Hua Er

{"title":"Protic Ionic Liquids with Chelating Amine","authors":"Chi Wang, Jing-jing Zhu, Yue Qiu, Hui Wang, Yu Xu, Hossein Haghani, Hua Er","doi":"10.1007/s10953-024-01408-1","DOIUrl":"10.1007/s10953-024-01408-1","url":null,"abstract":"<div>In this review, we aim to present the unique physicochemical properties of protic ionic liquids (PILs) composed of alkyl (= hexyl, octyl, and 2-ethylhexyl) ethylenediaminium cations paired with trifluoroacetate (= TFA), trifluoromethanesulfonate (= TFS), bis(trifluoromethylsulfonyl)imide (= TFSA) anions, and acyl (= butanoyl, hexanoyl, octanoyl, decanoyl, and dodecanoyl) alaninate anions. Our primary objective is to evaluate the performance of these PILs, particularly those with hexyl- or 2-ethylhexylethylenediaminium cations, which demonstrate the potential for forming room-temperature PILs with lower viscosity and higher electroconductivity. Furthermore, we investigate the thermal degradation temperatures, revealing that PILs with TFSA anions possess the highest thermal stability, followed by TFS, acylalaninate, and TFA anions. The distinctive chelating ethylenediamine moiety in the cationic unit of these PILs, especially in AA-PILs with acylalaninate anions, enhances their ability to encapsulate transition metal ions, making them highly effective for metal ion coordination, with a preference order of Cu2+ > Co2+ > Ni2+. This study underscores the potential of these PILs for applications in metal-containing wastewater treatment and the synthesis of metal nanomaterials, highlighting their versatility and importance in these fields.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 1","pages":"55 - 72"},"PeriodicalIF":1.4,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142207079","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}

引用次数: 0