Journal of Solution Chemistry最新文献_第6页

Volumetric and Thermodynamic Studies on Urea–Water System 尿素-水系统的体积和热力学研究

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-03-17 DOI: 10.1007/s10953-024-01364-w

Shekhar Kumar

引用次数: 0

MD Simulation and Analysis of the Pair Correlation Functions, Self-Diffusion Coefficients and Orientational Correlation Times in Aqueous KCl Solutions at Different Temperatures and Concentrations 不同温度和浓度下 KCl 水溶液中的成对相关函数、自扩散系数和方向相关时间的 MD 模拟与分析

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-03-13 DOI: 10.1007/s10953-024-01366-8

Salah Bouazizi, Salah Nasr, Marie-Claire Bellissent-Funel

{"title":"MD Simulation and Analysis of the Pair Correlation Functions, Self-Diffusion Coefficients and Orientational Correlation Times in Aqueous KCl Solutions at Different Temperatures and Concentrations","authors":"Salah Bouazizi, Salah Nasr, Marie-Claire Bellissent-Funel","doi":"10.1007/s10953-024-01366-8","DOIUrl":"10.1007/s10953-024-01366-8","url":null,"abstract":"<div>In this study, we investigate some structural and dynamical properties of aqueous KCl solutions at different temperatures and concentrations. We study a 1.6 mol·kg–1 aqueous KCl solution at five temperatures and five concentrations at ambient conditions only. Molecular dynamics simulations with the flexible SPC water model were conducted to characterize all partial pair correlation functions, the velocities auto-correlation ones, and the dielectric constants. The analysis of the water pair correlation functions shows a disruption of the H-bond network and a decrease of the oxygen-hydrogen coordination number as temperature or salt concentration increases. The increase of each parameter favors the exchange of molecules between the first and the second hydration shells. Ions pair correlation functions show principally that the fraction of K+-Cl− contact ion pairs increases and that of separated ion pairs decreases with increasing temperature or concentration. For all particles, the values of the calculated self-diffusion coefficients rise with temperature and fall with salt concentration. The self-diffusion coefficients of K+ and Cl− tend to towards each other at high concentration. Temperature or salt concentration causes a drop in the dielectric constant. For all studied temperatures or salt concentrations, the calculated ratio of the orientational correlation times τ1/τ2 for the OH vector indicates that the motion of water molecules can be accounted for by an angular jumps model.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 8","pages":"1107 - 1129"},"PeriodicalIF":1.4,"publicationDate":"2024-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140125267","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

The Interaction between Xanthan Gum and Bovine Serum Albumin was Studied by Multispectral Method and Molecular Docking Simulation 通过多谱法和分子对接模拟研究黄原胶与牛血清白蛋白的相互作用

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-03-12 DOI: 10.1007/s10953-024-01368-6

Jisheng Sun, Xiaoxia Wang, Zhihua Nie, Litong Ma, Huazheng Sai, Jianguo Cheng, Yunying Liu, Jianguo Duan

{"title":"The Interaction between Xanthan Gum and Bovine Serum Albumin was Studied by Multispectral Method and Molecular Docking Simulation","authors":"Jisheng Sun, Xiaoxia Wang, Zhihua Nie, Litong Ma, Huazheng Sai, Jianguo Cheng, Yunying Liu, Jianguo Duan","doi":"10.1007/s10953-024-01368-6","DOIUrl":"10.1007/s10953-024-01368-6","url":null,"abstract":"<div>The interaction mechanism between xanthan gum (XG) and bovine serum albumin (BSA) was studied by various spectral and molecular docking techniques. The fluorescence spectrum analysis reveals that XG and BSA are quenched, with XG quenching BSA in a static manner according to the Stern-Volmer equation. The Vant’s Hoff equation indicates negative values for the thermodynamic parameters ΔH, ΔG, and ΔS during the binding process. Therefore, it can be concluded that hydrogen bonding and van der Waals forces dominate the interaction between XG and BSA, resulting in a spontaneous and exothermic quenching process. The results of molecular docking simulation show that hydrogen bond and van der Waals force are the main forces between XG and BSA. Through multispectral analysis, it is observed that XG affects the microenvironment of BSA by increasing its polarity and hydrophilicity while weakening its hydrophobicity. This leads to changes in the secondary structure of BSA molecules. The binding distance between XG and BSA is calculated to demonstrate energy transfer between them, and overlap integral calculations confirm the presence of non-radiative energy transfer from XG to BSA. Analysis of the circular dichroism spectrum reveals that interaction between BSA and XG leads to protein relaxation, a decrease in α-helix structure, and an increase in β-sheet structure, providing further evidence for alterations in the secondary structure of BSA. Through the study of the interaction between XG and BSA, the interaction mechanism of both is analyzed, which provides data support for their future discussion and research.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 5","pages":"726 - 746"},"PeriodicalIF":1.4,"publicationDate":"2024-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140125263","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

Exploring Dual Solvatochromic Traits in Novel Fluorescent Benzanthrone Ethynyl Derivatives 探索新型荧光苯并蒽酮乙炔基衍生物的双重溶解变色特性

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-03-05 DOI: 10.1007/s10953-024-01363-x

Armands Maļeckis, Marija Cvetinska, Evans Griškjāns, Elena Kirilova

{"title":"Exploring Dual Solvatochromic Traits in Novel Fluorescent Benzanthrone Ethynyl Derivatives","authors":"Armands Maļeckis, Marija Cvetinska, Evans Griškjāns, Elena Kirilova","doi":"10.1007/s10953-024-01363-x","DOIUrl":"10.1007/s10953-024-01363-x","url":null,"abstract":"<div>Motivated by the scarcity of prior research, in this study we report the synthesis and photophysical characteristics of newly obtained benzanthrone ethynyl derivatives. Fourier-transform infrared spectroscopy, 1H and 13C nuclear magnetic resonance spectroscopy and high-resolution mass spectrometry elucidated the structures of the compounds. To study photophysical characteristics, absorbance and emission spectra were measured in solvents with different polarities. Photofading proved high stability of the synthesized compounds (up to 96% of initial absorption after irradiation for 4 h). The analyzed compounds are fluorescent (quantum yields from 0.01 to 0.74 in ethanol) with a significant solvatochromic effect (from 466 nm in benzene to 720 nm in dimethyl sulfoxide). Based on these findings, there is a correlation between the electronic nature of substituents and photophysical parameters. Hence, these compounds could find applications as probes in fluorescence microscopy and sensors to detect polarity variations.<h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 8","pages":"1074 - 1088"},"PeriodicalIF":1.4,"publicationDate":"2024-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140044512","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

Quantum Chemistry-Based Approach for Density Prediction of non-ionic Hydrophobic Eutectic Solvents 基于量子化学的非离子疏水共晶溶剂密度预测方法

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-03-01 DOI: 10.1007/s10953-024-01372-w

Gaurav Kumar, Kishant Kumar, Anand Bharti

{"title":"Quantum Chemistry-Based Approach for Density Prediction of non-ionic Hydrophobic Eutectic Solvents","authors":"Gaurav Kumar, Kishant Kumar, Anand Bharti","doi":"10.1007/s10953-024-01372-w","DOIUrl":"10.1007/s10953-024-01372-w","url":null,"abstract":"<div>Non-ionic hydrophobic eutectic solvents have emerged as a new class of eutectic solvents. They are prepared by mixing two non-ionic components. They have gained significant interest compared to their counterpart ionic hydrophobic eutectic solvents and hydrophobic ionic liquids due to the availability of a wide array of non-ionic substances that can be used to prepare these solvents. Understanding the distinct physical characteristics of these solvents is crucial to their practical application within process industries and associated fields. The present work reports the development of a density model for these solvents based on the conductor-like screening model (COSMO), a dielectric continuum solvation model. For this purpose, a comprehensive literature search was carried out, and 485 density points of 37 different hydrophobic non-ionic eutectic solvents were collected. COSMO volume, one of the outputs of the COSMO calculations, was correlated with the experimental molar volume for the model development. Two different models were developed, one at 298.15 K and another a general model that can predict the density over a wide temperature range at atmospheric pressure. The developed model only requires the molar ratio and COSMO volumes of the components forming the eutectic solvents to predict the density. The proposed general model performed better than most other models and was comparable with the best one reported in the literature, with an average relative deviation percent (ARD%) of 1.34%.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 9","pages":"1195 - 1210"},"PeriodicalIF":1.4,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140006715","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}

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Zinc (II)–Boron (III) Aqueous Complex Formation Between 25 and 70 °C 锌 (II) - 硼 (III) 水络合物在 25 至 70 °C 之间的形成

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-02-27 DOI: 10.1007/s10953-023-01357-1

Thomas Raynaud, Martin Bachet, Pascale Bénézeth, Anaïs Graff

{"title":"Zinc (II)–Boron (III) Aqueous Complex Formation Between 25 and 70 °C","authors":"Thomas Raynaud, Martin Bachet, Pascale Bénézeth, Anaïs Graff","doi":"10.1007/s10953-023-01357-1","DOIUrl":"10.1007/s10953-023-01357-1","url":null,"abstract":"<div>The zinc boron complex formation was studied as a function of temperature (25, 50 and 70 °C) in boric acid solutions of various concentration (0.25, 0.50 and 0.68 mol·kg−1). pH was monitored during zinc ion addition by galvanostatic dissolution of a zinc metal electrode, in a solution of boric acid. The determination of the complex formation showed the importance of an accurate model of the polyborate speciation, recalculated for this work based on the previous literature data mainly potentiometric measurements completed by Raman spectroscopy and Ab Initio calculations. Modelling of our experimental results, considering various scenarios of boric acid speciation, was performed using R and PhreeqC, suggesting the formation of an aqueous triborate-zinc (II) complex, ({{text{ZnB}}}_{3}{{text{O}}}_{3}{({text{OH}})}_{4({text{aq}})}^{+},) according to the reaction: ({{text{Zn}}}^{2+}+3{{text{B}}({text{OH}})}_{3} rightleftharpoons {{text{ZnB}}}_{3}{{text{O}}}_{3}{({text{OH}})}_{4({text{aq}})}^{+}+2{{text{H}}}_{2}{text{O}}+{{text{H}}}^{+}). The nature and structure of this aqueous complex disagrees with the results reported previously in the literature. Three formation constants of the triborate-zinc (II) complex were determined at 25, 50 and 70 °C as ({{text{log}}}_{10}{K}_{text{ZnB}}) = − 4.73 ± 0.10, − 4.21 ± 0.16 and − 4.94 ± 0.12, respectively. The evolution of zinc boron complex formation as a function of temperature (between 25 and 70 °C) provides information on the effect of the polyborate predominance in the solution on the complexation of zinc.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 8","pages":"1017 - 1036"},"PeriodicalIF":1.4,"publicationDate":"2024-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140006929","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

Acoustical Studies of Some Derivatives of Pyrimidine-Substituted Azetidine in Binary Liquid Mixture at Different Temperatures 不同温度下二元液体混合物中嘧啶取代氮杂环丁烷某些衍生物的声学研究

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-02-22 DOI: 10.1007/s10953-024-01362-y

Dinesh R. Godhani, Umang P. Mehta, Anwar H. Saiyad, Kuldip P. Parmar, Jignasu P. Mehta

引用次数: 0

Salicylic Acid Solubility and Thermodynamic Dissociation Constant at Various Temperatures in Water: Variable Ionic Strength Titrimetric Analysis 不同温度下水杨酸在水中的溶解度和热力学解离常数：可变离子强度滴定分析

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-02-21 DOI: 10.1007/s10953-023-01351-7

Sa’ib J. Khouri, Dalya Alsaad, Abdelmnim M. Altwaiq

{"title":"Salicylic Acid Solubility and Thermodynamic Dissociation Constant at Various Temperatures in Water: Variable Ionic Strength Titrimetric Analysis","authors":"Sa’ib J. Khouri, Dalya Alsaad, Abdelmnim M. Altwaiq","doi":"10.1007/s10953-023-01351-7","DOIUrl":"10.1007/s10953-023-01351-7","url":null,"abstract":"<div>Titrimetric methods were used to estimate the molar solubility and apparent acid dissociation constant (Kc) of salicylic acid in water. This was done with varied ionic strength values ranging from 0.00 to 0.75 mol·L−1 and over a temperature range of 15 to 60 °C. The thermodynamic dissociation constant (as pKa) of salicylic acid was found to be 2.985 at 25 °C. Within the measured temperature range, there was no consistent association between the pKa of salicylic acid and the temperature. The pKa values exhibited an inverse relationship with temperatures between 15 and 40 °C, while they showed a direct relationship with temperatures between 40 and 60 °C. Through the use of the Van’t Hoff plot, the standard thermodynamic quantities (∆H°, ∆S°, and ∆G°) for the dissociation process of salicylic acid in water were calculated. For temperatures between 15 and 30 °C, these values were determined as 3.346 kJ·mol−1, − 19.99 JK−1·mol−1, and 9.306 kJ·mol−1 respectively. For the temperature range of 45 to 60 °C, the values were calculated as − 1.499 kJ·mol−1, − 27.06 kJ·K−1·mol−1, and 6.564 kJ·mol−1. The heat of solution (∆H\u0000 °sol\u0000 \u0000 ) was computed using the Van’t Hoff Isochore plot across the temperature range of 15 to 60 °C, resulting in a value of 15.03 kJ·mol−1.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 7","pages":"1006 - 1016"},"PeriodicalIF":1.4,"publicationDate":"2024-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139927412","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}

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Study of Thermodynamic and Rheological Properties of Sensitive Polymeric Nanoparticles as a Possible Application in the Oil Industry 敏感聚合物纳米粒子的热力学和流变学特性研究--在石油工业中的可能应用

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-02-14 DOI: 10.1007/s10953-023-01354-4

Lazaro Ruiz-Virgen, Miguel Angel Hernández-Martínez, Gabriela Martínez-Mejía, Rubén Caro-Briones, José Manuel del Río, Mónica Corea

{"title":"Study of Thermodynamic and Rheological Properties of Sensitive Polymeric Nanoparticles as a Possible Application in the Oil Industry","authors":"Lazaro Ruiz-Virgen, Miguel Angel Hernández-Martínez, Gabriela Martínez-Mejía, Rubén Caro-Briones, José Manuel del Río, Mónica Corea","doi":"10.1007/s10953-023-01354-4","DOIUrl":"10.1007/s10953-023-01354-4","url":null,"abstract":"<div>pH and thermo-sensitive polymeric nanoparticles with different morphology were synthesized by means of emulsion polymerization techniques. The materials were characterized by gravimetric techniques, dynamic light scattering (DLS), electrophoresis, Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM) and X-Ray diffraction (XRD). The specific volumetric thermodynamic properties were calculated from density (ρ) and sound velocity (u) measurement and they are influenced by the proportions and location of the functional groups in the polymeric particles and the temperature. Rheological properties were also measured, observing that polymeric materials were a non-Newtonian and pseudo-plastic behavior because of they have a decrease in viscosity (left(eta right)) values as the shear rate rises (left(dot{gamma }right)). In addition, to try to elucidate the behavior that the materials could have with calcite rock in the oil reservoirs, the materials were treated with CaCl2, and changes in the average particle size, colloidal stability and conformation of polymeric chains were observed. The obtained results show that the synthesized polymeric particles could be applied as a possible dosing agent in the interaction with calcium ions (Ca2+) in the calcite rock for petrol industry.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 1","pages":"5 - 27"},"PeriodicalIF":1.4,"publicationDate":"2024-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139766101","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

Density, Speed of Sound, and Refractive Index of Binary Mixtures of Propiophenone + (3-Amino-1-propanol, Propylamine, or Isobutanol) at Temperatures of 298.15 to 308.15 K: Modeling by Prigogine–Flory–Patterson Theory 温度为 298.15 至 308.15 K 时苯丙酮 +（3-氨基-1-丙醇、丙胺或异丁醇）二元混合物的密度、声速和折射率：普里戈金-弗洛里-帕特森理论建模

IF 1.4 4区化学

Journal of Solution Chemistry Pub Date : 2024-02-13 DOI: 10.1007/s10953-023-01350-8

Fakhri Kermanpour, Hadi Taheri Parsa, Fatemeh Sheykhi

{"title":"Density, Speed of Sound, and Refractive Index of Binary Mixtures of Propiophenone + (3-Amino-1-propanol, Propylamine, or Isobutanol) at Temperatures of 298.15 to 308.15 K: Modeling by Prigogine–Flory–Patterson Theory","authors":"Fakhri Kermanpour, Hadi Taheri Parsa, Fatemeh Sheykhi","doi":"10.1007/s10953-023-01350-8","DOIUrl":"10.1007/s10953-023-01350-8","url":null,"abstract":"<div>In the present work, the density, speed of sound, and refractive index of binary mixtures of propiophenone (PP) with 3-amino-1-propanol (AP), propylamine (PA), or isobutanol (IB) were measured over whole composition range at temperatures 298.15 to 308.15 K and ambient pressure (0.1 MPa). From these experimental data the excess molar volume, ({V}_{text{m}}^{text{E}}), excess isoentropic compressibility, ({kappa }_{text{S}}^{text{E}},) and excess refractive index, ({n}_{text{D}}^{text{E}}), were calculated. The calculated excess molar properties were correlated by Redlich–Kister equation, and their coefficients and standard deviations were calculated. The results show that the ({V}_{text{m}}^{text{E}}) values of PP + AP are positive in the entire composition range and at all temperatures, while the ({V}_{text{m}}^{text{E}}) values of PP + PA and PP + IB mixtures are negative over whole composition range and at all temperatures. The obtained ({V}_{text{m}}^{text{E}}) values were also correlated by Prigogine–Flory–Patterson (PFP) theory which show good agreement between experimental and predicted data.</div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 7","pages":"989 - 1005"},"PeriodicalIF":1.4,"publicationDate":"2024-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139766250","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