Journal of Solution Chemistry最新文献_第5页

Equilibria Data for the CO2 + Ethanol + Ketoprofen Systems – Experimental and Modeling 二氧化碳+乙醇+酮洛芬体系的平衡数据--实验和建模

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-08-24 DOI: 10.1007/s10953-024-01405-4

José Vinicius Mattos, Matías José Molina, Sabrina Belén Rodriguez-Reartes, Leandro Ferreira-Pinto, Marcelo Santiago Zabaloy, Lúcio Cardozo-Filho

{"title":"Equilibria Data for the CO2 + Ethanol + Ketoprofen Systems – Experimental and Modeling","authors":"José Vinicius Mattos, Matías José Molina, Sabrina Belén Rodriguez-Reartes, Leandro Ferreira-Pinto, Marcelo Santiago Zabaloy, Lúcio Cardozo-Filho","doi":"10.1007/s10953-024-01405-4","DOIUrl":"10.1007/s10953-024-01405-4","url":null,"abstract":"<div>This study investigated the solid–fluid and vapor–liquid equilibrium of varying the molar fraction of ketoprofen in binary system (CO2 + ketoprofen), 3.14 × 10–5, 4.70 × 10–5 and 8.11 × 10–5, and the concentration of ketoprofen in ternary system (CO2 + ethanol + ketoprofen), 0.05073 and 0.10277 molKetoprofen·kgethanol−1, on a CO2-free basis for both systems. The aim was to study the solubility of ketoprofen at different molar fractions and predict its behavior over a wide range of temperatures and pressures by means of thermodynamic modeling. Experiments were conducted as a function of temperature from 313 to 333 K and pressure up to 14 MPa, using a visual synthetic static method with a variable volume cell. The collected data highlight an increase of the ketoprofen solubility with the temperature, while a ketoprofen content has a low impact on the bubble point pressure of the tested ternary system. Data were then correlated by using the thermodynamic modeling employed the Redlich–Kwong–Peng–Robinson equation of state (RK–PR EoS) with quadratic mixing rules for fluid phases and a pure solid model for ketoprofen. Then, a number of complete isopleths at set global composition were computed for the CO2 + ketoprofen binary system being indicated solid–fluid, solid–fluid–fluid, and fluid–fluid regions. The obtained results suggest that the thermodynamic models used in this work were able to describe the experimentally observed phase behavior.<h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"54 1","pages":"31 - 54"},"PeriodicalIF":1.4,"publicationDate":"2024-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142207078","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

Heat of Dilution and Racemization of Chiral Amino Acid Solutions 手性氨基酸溶液的稀释热与消旋化

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-08-21 DOI: 10.1007/s10953-024-01401-8

Matan Oliel, Yitzhak Mastai

{"title":"Heat of Dilution and Racemization of Chiral Amino Acid Solutions","authors":"Matan Oliel, Yitzhak Mastai","doi":"10.1007/s10953-024-01401-8","DOIUrl":"10.1007/s10953-024-01401-8","url":null,"abstract":"<div>Chiral interactions play a crucial role in both chemistry and biology. Understanding the behavior of chiral molecules and their interactions with other molecules is essential, and chiral interactions in solutions are particularly important for studying chiral compounds. Chirality influences the physical and chemical properties of molecules, including solubility, reactivity, and biological activity. In this work, we used isothermal titration calorimetry (ITC), a powerful technique for studying molecular interactions, including chiral interactions in solutions. We conducted a series of ITC measurements to investigate the heat of dilution and the heat of racemization of several amino acids (Asparagine, Histidine, Serine, Alanine, Methionine, and Phenylalanine). We also performed ITC measurements under different solute concentrations and temperatures to examine the effects of these parameters on chiral interactions, as well as the heat of dilution and racemization. The results of our measurements indicated that the heat of dilution, specifically the interactions between the solvent (water) and solute (chiral molecules), had a significant impact compared to the chiral interactions in the solution, which were found to be negligible. This suggests that the interactions between chiral molecules and the solvent play a more dominant role in determining the overall behavior and properties of the system. By studying chiral interactions in solutions, we can gain valuable insights into the behavior of chiral compounds, which can have implications in various fields, including drug design, chemical synthesis, and biological processes.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 12","pages":"1701 - 1714"},"PeriodicalIF":1.4,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10953-024-01401-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142207080","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

Exploring Bioinspired Designed DES for Their Acetylene Sensing Capabilities via DFT Calculations and Molecular Dynamics Simulations 通过 DFT 计算和分子动力学模拟探索生物启发设计的 DES 的乙炔传感能力

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-08-20 DOI: 10.1007/s10953-024-01407-2

Anirudh Pratap Singh Raman, Madhur Babu Singh, Vijay K. Vishvakarma, Kamlesh Kumari, Pallavi Jain, Prashant Singh

{"title":"Exploring Bioinspired Designed DES for Their Acetylene Sensing Capabilities via DFT Calculations and Molecular Dynamics Simulations","authors":"Anirudh Pratap Singh Raman, Madhur Babu Singh, Vijay K. Vishvakarma, Kamlesh Kumari, Pallavi Jain, Prashant Singh","doi":"10.1007/s10953-024-01407-2","DOIUrl":"10.1007/s10953-024-01407-2","url":null,"abstract":"<div>Acetylene (C2H2) is a colourless and odourless gas, making leak detection challenging. It can react with certain metals, such as copper and silver, to form highly sensitive and explosive compounds. Therefore, designing a highly efficient C2H2 sensor is of paramount importance for environmental and safety reasons. Utilizing deep eutectic solvents (DESs) offers a cost-effective and efficient method for sensing and removing C2H2. Theoretical exploration of a DES composed of choline chloride and amino acid was conducted using density functional theory (DFT) calculations to assess its efficacy in adsorbing C2H2. The DESs were optimized, and calculations were executed using Gaussian 16 software with the 6-311G* (d,p) basis set and the B3LYP method. The DES exhibited anticorrosive and antioxidant properties, which could enhance the stability and longevity of the sensor, especially in harsh environments. Among the DES systems studied, the system labelled 17A exhibited the most negative Gibbs free energy as determined by the DFT calculations. The change in optimization energy for the 10AAc system in the gaseous state was found to be − 0.3054 kJ·mol–1. Additionally, Molecular Dynamics (MD) simulations were performed to analyse the interactions of the DES-C2H2 complex with the lowest optimization energy (10AAc) using Root Mean Square Deviation (RMSD) and Root Mean Square Fluctuation (RMSF) trajectories.<h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 12","pages":"1685 - 1700"},"PeriodicalIF":1.4,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142207081","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

Evaluation of Solubility and Thermodynamic Properties of Synthetic Nickel Hydroxide Carbonate 合成碳酸氢镍的溶解性和热力学性质评估

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-08-09 DOI: 10.1007/s10953-024-01406-3

D. B. Gogol, A. M. Makasheva, D. T. Sadyrbekov, L. F. Dyussembayeva, I. E. Rozhkovoy, I. I. Ishmiev, O. I. Zemskiy, S. K. Aldabergenova

{"title":"Evaluation of Solubility and Thermodynamic Properties of Synthetic Nickel Hydroxide Carbonate","authors":"D. B. Gogol, A. M. Makasheva, D. T. Sadyrbekov, L. F. Dyussembayeva, I. E. Rozhkovoy, I. I. Ishmiev, O. I. Zemskiy, S. K. Aldabergenova","doi":"10.1007/s10953-024-01406-3","DOIUrl":"10.1007/s10953-024-01406-3","url":null,"abstract":"<div>Knowledge of the values of the thermodynamic functions of natural minerals of transition elements has important applications in the study of the processes of their formation and geochemical migration with groundwater; when developing methods to prevent corrosion of non-ferrous alloys in fresh and sea water; when immobilizing heavy metals in mine drainage and industrial waters, etc. Also, these values are in demand when calculating reactions and developing methods for producing synthetic analogs of minerals, many of which exhibit magnetic, catalytic, photochemical, and other properties. However, in scientific literature, there is a lack of detailed data on the thermodynamic properties of nickel hydroxysalts. A sample of basic nickel carbonate with the theoretical formula Ni3[CO3](OH)4·3H2O was obtained using the hydrothermal synthesis method. The structure of the compound was verified by X-ray diffraction and infrared spectroscopy. Experiments were carried out on sample dissolution in order to measure the solubility constant (solubility product): log10 KSP = − 45.8 ± 1.8. Based on the data obtained, the thermodynamic parameters of the reaction of dissolution of the compound were determined and the main thermodynamic functions were determined: Gibbs free energy of formation ΔfG° = − 1554 ± 6 kJ·mol−1; enthalpy of formation ΔfH° = − 1798 ± 9 kJ·mol−1; standard entropy S° = 260.6 ± 7.8 J·mol−1·K−1.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 12","pages":"1674 - 1684"},"PeriodicalIF":1.4,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141921450","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

Experimental Data and Modeling of Viscosity in the Quinary System NaCl + KCl + CaCl2 + MgCl2 + H2O 二元体系 NaCl + KCl + CaCl2 + MgCl2 + H2O 中粘度的实验数据和模型建立

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-07-21 DOI: 10.1007/s10953-024-01400-9

Sheng Wang, Mengjie Luo, Yuzhu Sun, Congying Wang, Xingfu Song

{"title":"Experimental Data and Modeling of Viscosity in the Quinary System NaCl + KCl + CaCl2 + MgCl2 + H2O","authors":"Sheng Wang, Mengjie Luo, Yuzhu Sun, Congying Wang, Xingfu Song","doi":"10.1007/s10953-024-01400-9","DOIUrl":"10.1007/s10953-024-01400-9","url":null,"abstract":"<div>The viscosities of the quinary system NaCl + KCl + CaCl2 + MgCl2 + H2O and its binary subsystems are measured in the temperature range of 288.15 K-308.15 K. The viscosities of binary solutions of MgCl2, NaCl, and CaCl2 increase with the increase in concentration. In contrast, for the binary solution of KCl, the viscosity decreases with increasing concentration at low temperature and low concentration. The extended Jones–Dole model that incorporates higher-order term parameters is used to fit the viscosity of binary solutions, with a maximum Average Relative Deviation (ARD) of 1.42%. By comparing the values of the Pearson correlation coefficients, it is found that MgCl2 has the most significant impact on the viscosity of the quinary system MgCl2 + KCl + NaCl + CaCl2 + H2O, while the impact of KCl is the least. The modified extended Jones–Dole model, with the introduction of parameter Gi, can accurately predict the quinary system, resulting in a maximum AAD value of 0.63%. Moreover, the Hu model is also applied to predict the viscosity of the quinary system, achieving a maximum ARD value being 1.54%. Compared to the Hu model, the modified extended Jones–Dole model performs better. The viscosity calculation models for the quinary system MgCl2 + KCl + NaCl + CaCl2 + H2O in this study contribute key parameters for the design and optimization of the potassium chloride production process.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 12","pages":"1656 - 1673"},"PeriodicalIF":1.4,"publicationDate":"2024-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141742378","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

Comments Regarding “Measurement and Modeling of Excess Molar Volume and Excess Enthalpy of n-Tridecane or n-Tetradecane with Decalin by Application of PFP Theory” 关于 "应用 PFP 理论测量正十三烷或正十四烷与癸醛的过剩摩尔体积和过剩焓并建立相关模型 "的评论

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-07-19 DOI: 10.1007/s10953-024-01404-5

William E. Acree

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Correlation Between Ionization and Hydration Energies 电离能与水合能之间的相关性

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-07-11 DOI: 10.1007/s10953-024-01399-z

Andrew Das Arulsamy

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Density and Viscosity of the Mixtures of Dimethylsulfoxide with Choline Chloride/Ethylene Glycol Eutectic Solvent 二甲基亚砜与氯化胆碱/乙二醇共晶溶剂混合物的密度和粘度

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-07-10 DOI: 10.1007/s10953-024-01402-7

Jinxiang Yu, Xiangyu Chen, Xiaopo Wang

{"title":"Density and Viscosity of the Mixtures of Dimethylsulfoxide with Choline Chloride/Ethylene Glycol Eutectic Solvent","authors":"Jinxiang Yu, Xiangyu Chen, Xiaopo Wang","doi":"10.1007/s10953-024-01402-7","DOIUrl":"10.1007/s10953-024-01402-7","url":null,"abstract":"<div>The density and viscosity of the pseudo-binary mixtures of eutectic solvent (ES) composed of choline chloride and ethylene glycol ([ChCl/EG]) with dimethylsulfoxide (DMSO) were measured. In order to understand the effect of the mole ratio of ChCl:EG, two ChCl/EG ESs with the mole ratio of 1:3 and 1:4 (abbreviated as [ChCl/EG](1:3) and [ChCl/EG](1:4) in this work) were prepared. The measurements were carried out by digital vibrating U-tube density meter and Ubbelohde capillary viscometer from 303.15 to 323.15 K at atmospheric pressure (98.5 kPa). The Jouyban–Acree model was applied to correlate the experimental density and viscosity data of DMSO/[ChCl/EG](1:3) and DMSO/[ChCl/EG](1:4) mixtures. In addition, based on the experimental data, the derived properties of the mixtures, such as excess molar volume and viscosity deviation, were calculated. The comparison and analysis of excess molar volume and viscosity deviation for DMSO/[ChCl/EG](1:2) reported in literature and the results obtained in this work were carried out.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 12","pages":"1617 - 1632"},"PeriodicalIF":1.4,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141574117","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

Volumetric and Viscosity Properties for the Dilute Solution of [Bmim][OAc] in NMP and the Solute–Solvent Interaction from 288.15 to 318.15 K NMP 中 [Bmim][OAc]稀释溶液的体积和粘度特性以及 288.15 至 318.15 K 之间的溶液-溶剂相互作用

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-07-08 DOI: 10.1007/s10953-024-01387-3

Hongtao Wang, Haiyun Hou, Mengjiao Zhang, Junru Wang, Zhichao Xu, Renzhong Li, Songtao Liu

{"title":"Volumetric and Viscosity Properties for the Dilute Solution of [Bmim][OAc] in NMP and the Solute–Solvent Interaction from 288.15 to 318.15 K","authors":"Hongtao Wang, Haiyun Hou, Mengjiao Zhang, Junru Wang, Zhichao Xu, Renzhong Li, Songtao Liu","doi":"10.1007/s10953-024-01387-3","DOIUrl":"10.1007/s10953-024-01387-3","url":null,"abstract":"<div>The binary system of [Bmim][OAc] (1-butyl-3-methylimidazolium acetate) with NMP (N-methylpyrrolidone) is a potential effective cellulose solvent, and its physicochemical properties and solute–solvent interaction are important to design and understand its application. The physicochemical properties can infer the solute–solvent interaction of a system, especially for an infinite dilution; so, in this work, over the molality range 0.0–2.1 mol·kg−1 and temperature range 288.15–318.15 K, the density and absolute viscosity for the dilute solution of [Bmim][OAc] in NMP were measured and correlated. The apparent molar volume and the relative viscosity were calculated and correlated by Redlich–Rosenfeld–Meyer equation (including parameters (V_{Phi}^0), Av, Bv) and Jones–Dole equation (including parameters D, F), respectively. Then, the structure behavior of [Bmim][OAc] on solution and the [Bmim][OAc]–NMP interaction were discussed based on the parameters (V_{Phi}^0), Av, Bv, D, F, and the volume ratio r, limiting apparent molar expansibility (E_{Phi}^0) and the solvation number ns. The results show that [Bmim][OAc] acts as a structure-maker for the solution, the [Bmim][OAc]–NMP interaction is weaker than the interactions of cation–anion and NMP–NMP, and such effect becomes more and more obvious with increasing temperature. Finally, based on the interactions and the widely accepted solvation hypothesis, the possible better temperature to dissolve cellulose was discussed for the potential cellulose solvent.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 12","pages":"1599 - 1616"},"PeriodicalIF":1.4,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141574119","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

Refinement of the Pitzer–Debye–Hückel Equation for Single Asymmetric Aqueous Electrolyte Systems 单不对称水电解质体系的 Pitzer-Debye-Hückel 公式的改进

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-06-25 DOI: 10.1007/s10953-024-01392-6

Cong-Yu Zhang

{"title":"Refinement of the Pitzer–Debye–Hückel Equation for Single Asymmetric Aqueous Electrolyte Systems","authors":"Cong-Yu Zhang","doi":"10.1007/s10953-024-01392-6","DOIUrl":"10.1007/s10953-024-01392-6","url":null,"abstract":"<div>The Pitzer–Debye–Hückel equation (PDH) is widely used as the long-range term in electrolyte local composition models to describe the non-ideality of electrolyte solutions in the low concentration range. However, the PDH equation’s derivation typically involves disregarding the third term of the radial distribution function, which leaves uncertainties regarding its impact on asymmetric systems, especially those with high asymmetry. This paper addresses this issue by introducing a trinomial radial distribution function and re-deriving the PDH equation, aiming to evaluate the efficacy of the modified equation in describing various asymmetric electrolyte systems at low concentrations (0–1 mol·kg−1). Initially, the osmotic coefficients of 19 single asymmetric electrolyte systems were fitted using the modified PDH equation (M-PDH). The results demonstrated that the accuracy of the M-PDH equation was significantly higher compared to the original PDH equation, yielding standard deviations (SD) of 0.1812 and 0.4238, respectively. Furthermore, an analysis and recommendation for the distance parameter b were provided. Finally, a comparative analysis was conducted to assess the contributions of the third term of the radial distribution function in contrast to the first two terms to the osmotic coefficients. Overall, this study enhances our understanding of how asymmetry affects the PDH equation in describing the thermodynamic properties of electrolyte systems.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 12","pages":"1583 - 1598"},"PeriodicalIF":1.4,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141510077","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