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Thermodynamic Inhibition of CO2–CH4 Gas Hydrates by DESs: Experimental and Computational Study DESs对CO2-CH4天然气水合物的热力学抑制:实验与计算研究
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-15 DOI: 10.1021/acs.jced.5c00067
Njabulo Mziwandile Zulu*, Hamed Hashemi, Kaniki Tumba and Victoria T. Adeleke, 
{"title":"Thermodynamic Inhibition of CO2–CH4 Gas Hydrates by DESs: Experimental and Computational Study","authors":"Njabulo Mziwandile Zulu*,&nbsp;Hamed Hashemi,&nbsp;Kaniki Tumba and Victoria T. Adeleke,&nbsp;","doi":"10.1021/acs.jced.5c00067","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00067","url":null,"abstract":"<p >This study presents an experimental and computational investigation of thermodynamic hydrate inhibition behavior of four deep eutectic solvents (DESs) on binary mixed CO<sub>2</sub>–CH<sub>4</sub> gas hydrates. The mixtures of hydrogen bond acceptors, tetramethylammonium chloride, and tetrapropylammonium bromide with hydrogen bond donors, glycerol, and ethylene glycol were used to prepare the DESs. The hydrate liquid–vapor equilibrium data for studied systems were measured using an isochoric pressure-search method within the temperature and pressure ranges of (280.51–285.20) K and (3.86–9.48) MPa, respectively. All the investigated DESs inhibited CO<sub>2</sub>–CH<sub>4</sub> hydrates, with the inhibition effect increasing with the DES concentration. The experimental results were validated using a computational approach through the analysis of sigma profile data and hydrogen bonding energies obtained for the investigated DESs. The order of the obtained sigma profile results and hydrogen bonding energies was consistent with the experimental results, thereby validating the inhibition ability of the investigated DESs. The hydrogen bonding energies that were obtained in this study correlated well with the inhibition ability of the studied DESs, and this proved the reliability of the computational approach used. Furthermore, this computational approach was successfully used as the prescreening tool to predict the inhibition ability of theoretically formulated DESs without experimental data.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3675–3689"},"PeriodicalIF":2.1,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00067","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phase Equilibria of Carbon Dioxide and Methane Gas Hydrates in the Presence of Tetramethylammonium Chloride and Tetrapropylammonium Bromide-Based Deep Eutectic Solvents 二氧化碳和甲烷水合物在四甲基氯化铵和四丙基溴化铵深共晶溶剂存在下的相平衡
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-14 DOI: 10.1021/acs.jced.4c00744
Njabulo Mziwandile Zulu*, Hamed Hashemi and Kaniki Tumba, 
{"title":"Phase Equilibria of Carbon Dioxide and Methane Gas Hydrates in the Presence of Tetramethylammonium Chloride and Tetrapropylammonium Bromide-Based Deep Eutectic Solvents","authors":"Njabulo Mziwandile Zulu*,&nbsp;Hamed Hashemi and Kaniki Tumba,&nbsp;","doi":"10.1021/acs.jced.4c00744","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00744","url":null,"abstract":"<p >The effects of four deep eutectic solvents (DESs) on the phase equilibrium conditions of CO<sub>2</sub> and CH<sub>4</sub> gas hydrates were investigated. The mixtures of tetramethylammonium chloride (TMAC) and tetrapropylammonium bromide (TPAB) as hydrogen-bond acceptors with glycerol and ethylene glycol (EG) as hydrogen-bond donors were used to formulate the DESs. The combinations of TMAC/glycerol, TMAC/EG, TPAB/glycerol, and TPAB/EG were all made at a 1:3 molar ratio. The concentrations of DESs in the aqueous solutions were 2 and 4 wt %. The hydrate dissociation conditions for CO<sub>2</sub> and CH<sub>4</sub> systems were measured using an isochoric pressure-search method in the temperature ranges of (277.85 to 282.97) K and (276.03 to 285.15) K, respectively, and pressure ranges of (2.03 to 5.28) MPa and (3.71 to 10.39) MPa, respectively. All the studied DESs demonstrated the thermodynamic gas hydrate inhibition effect on CO<sub>2</sub> and CH<sub>4</sub> hydrate formation. The gas hydrate inhibition ability ranking from the highest to the lowest was found to be in the order of: TMAC/glycerol &gt; TMAC/EG &gt; TPAB/glycerol &gt; TPAB/EG. This result proved that DESs have great potential to be effective green thermodynamic hydrate inhibitors.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3665–3674"},"PeriodicalIF":2.1,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.4c00744","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Physiochemical Investigation of Different Interactions of Some Essential Amino Acids Prevailing in Aqueous Media of a Biologically Potent Drug Molecule at Various Temperature Optimized by DFT 用离散傅立叶变换优化不同温度下生物活性药物分子水介质中一些必需氨基酸相互作用的理化研究
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-12 DOI: 10.1021/acs.jced.5c00248
Anindita Poddar, Biplab Rajbanshi, Sukdev Majumder, Debadrita Roy, Subhajit Debnath, Ayesha Hossain, Subhankar Choudhury, Akashdeep Jaiswal, Modhusudan Mondal, Biraj Kumar Barman and Mahendra Nath Roy*, 
{"title":"Physiochemical Investigation of Different Interactions of Some Essential Amino Acids Prevailing in Aqueous Media of a Biologically Potent Drug Molecule at Various Temperature Optimized by DFT","authors":"Anindita Poddar,&nbsp;Biplab Rajbanshi,&nbsp;Sukdev Majumder,&nbsp;Debadrita Roy,&nbsp;Subhajit Debnath,&nbsp;Ayesha Hossain,&nbsp;Subhankar Choudhury,&nbsp;Akashdeep Jaiswal,&nbsp;Modhusudan Mondal,&nbsp;Biraj Kumar Barman and Mahendra Nath Roy*,&nbsp;","doi":"10.1021/acs.jced.5c00248","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00248","url":null,"abstract":"<p >The comparative molecular interaction between a biologically potent drug molecule, dyphylline, and two essential amino acids, <span>l</span>-proline and <span>l</span>-valine, has been studied in an aqueous medium using physicochemical methodologies at 303.15, 308.15, and 313.15 K at 0.1 MPa atmospheric pressure. The methodologies engaged herein (density, refractive index, viscosity, and surface tension) recognized the presence of the molecular interaction of dyphylline with the amino acids. Different parameters like “apparent molar volumes” (ϕ<sub><i>v</i></sub>), “partial molar volumes at infinite dilution” (ϕ<sub><i>v</i></sub><sup>0</sup>), “limiting apparent molar expansibilities” (ϕ<sub><i>E</i></sub><sup>0</sup>), transfer properties (Δ<sub>tr</sub>φ<sub><i>v</i></sub><sup>0</sup>), “isobaric thermal expansion coefficient” (α), viscosity <i>B</i>-coefficients, hydration number (<i>n</i><sub>H</sub>), and thermodynamic parameters (Δμ<sub>1</sub><sup>0≠</sup>, Δμ<sub>2</sub><sup>0≠</sup>, <i>T</i>Δ<i>S</i><sub>2</sub><sup>0≠</sup>, and Δ<i>H</i><sub>2</sub><sup>0≠</sup>) of viscous flow obtained from density and viscosity measurements are also used for molecular interaction determination. <sup>1</sup>H and <sup>13</sup>C NMR spectroscopic study shows significant evidence for the presence of the solute–cosolvent interaction in solution. The interaction between the molecules has been discussed in the context of the structure-breaking/structure-making ability of the molecules in solution. The thermodynamic background of their interaction in aqueous solution has also been explored with the help of density and viscosity measurements. DFT studies construct the theoretical basis of the interaction between the components in solution.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3545–3562"},"PeriodicalIF":2.1,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unraveling Glycine and Glycylglycine Dynamics in Aqueous 4-AP Solutions: A Combined Experimental and DFT Study Across Temperatures 揭示甘氨酸和甘氨酸在4-AP水溶液中的动力学:跨温度的联合实验和DFT研究
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-12 DOI: 10.1021/acs.jced.5c00336
Priyanka Roy, Modhusudan Mondal, Doli Roy, Ayesha Hossain, Kangkan Mallick, Debadrita Roy, Mantu Dey, Agnisha Ghosh, Subhankar Choudhury and Mahendra Nath Roy*, 
{"title":"Unraveling Glycine and Glycylglycine Dynamics in Aqueous 4-AP Solutions: A Combined Experimental and DFT Study Across Temperatures","authors":"Priyanka Roy,&nbsp;Modhusudan Mondal,&nbsp;Doli Roy,&nbsp;Ayesha Hossain,&nbsp;Kangkan Mallick,&nbsp;Debadrita Roy,&nbsp;Mantu Dey,&nbsp;Agnisha Ghosh,&nbsp;Subhankar Choudhury and Mahendra Nath Roy*,&nbsp;","doi":"10.1021/acs.jced.5c00336","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00336","url":null,"abstract":"<p >In the present investigation, aqueous solutions of 4-aminopyridine (4-AP) at molalities of 0.001, 0.003, and 0.005 mol·kg<sup>–1</sup> were utilized as solvent media to explore the physicochemical properties of the amino acids (AAs) glycine and glycylglycine across a temperature span of 293.15 to 313.15 K under ambient pressure. Experimental determinations of density and viscosity facilitated the evaluation of critical thermodynamic and transport parameters, including apparent molar volumes (<i>V</i><sub>ϕ</sub>), limiting partial molar volumes (<i>V</i><sub>ϕ</sub><sup>0</sup>), transfer volumes (Δ<sub>tr</sub><i>V</i><sub>ϕ</sub><sup>0</sup>), Jones–Dole viscosity <i>B</i>-coefficients, and the activation free energies for viscous flow (Δμ<sub>1</sub><sup>0#</sup> and Δμ<sub>2</sub><sup>0#</sup>), interpreted through the framework of Transition State Theory. The obtained data indicated stronger intensification of solute–solvent interactions with increasing concentrations of 4-AP, consistent with the Co-sphere Overlap Model. Both glycine and glycylglycine were found to exhibit structure-disrupting effects on the aqueous medium in the presence of 4-AP, suggesting a perturbation of the inherent water structure. Complementary fluorescence spectroscopic analysis, through systematic variation in AA concentration, enabled the estimation of association constants, while <sup>1</sup>H NMR spectroscopy provided insights into the presence of hydrophobic interactions between 4-AP and the AAs. These experimental insights were further substantiated through computational modeling, offering a coherent and molecular-level perspective on the interaction dynamics governing these systems.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3581–3601"},"PeriodicalIF":2.1,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Low-Temperature Thermodynamic Properties of Pyrimidine Bases: Thymine and Uracil 嘧啶碱:胸腺嘧啶和尿嘧啶的低温热力学性质
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-12 DOI: 10.1021/acs.jced.5c00389
Michael A. Bespyatov*, 
{"title":"Low-Temperature Thermodynamic Properties of Pyrimidine Bases: Thymine and Uracil","authors":"Michael A. Bespyatov*,&nbsp;","doi":"10.1021/acs.jced.5c00389","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00389","url":null,"abstract":"<p >This study reports precise heat capacity data for crystalline thymine (C<sub>5</sub>H<sub>6</sub>N<sub>2</sub>O<sub>2</sub>; CAS Number: 65-71-4; fraction purity: 0.999) and uracil (C<sub>4</sub>H<sub>4</sub>N<sub>2</sub>O<sub>2</sub>; CAS Number: 66-22-8; fraction purity: 0.999) over the temperature range of 6 to 330 K. Adiabatic calorimetry was used to perform the measurements. The calorimeter was validated by measuring the heat capacity of reference standards (copper and benzoic acid). The experimental heat capacity data were fitted using Einstein-Planck functions and extrapolated to 0 K following the Debye law. The data enabled the calculation of thermodynamic functions (entropy, enthalpy increment, and reduced Gibbs energy) for thymine and uracil between 0 and 330 K.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3630–3637"},"PeriodicalIF":2.1,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036610","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Solid–Liquid Phase Equilibria of Quaternary System Li+, NH4+, Ca2+//Cl––H2O at 323.2 and 348.2 K Li+, NH4+, Ca2+//Cl—H2O在323.2和348.2 K下的固液相平衡
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-12 DOI: 10.1021/acs.jced.5c00392
Shuang Wang, Jinniu Chen, Jiubo Liu, Jiantuan Jia, Shuai Chen, Changhao Wu and Xudong Yu*, 
{"title":"Solid–Liquid Phase Equilibria of Quaternary System Li+, NH4+, Ca2+//Cl––H2O at 323.2 and 348.2 K","authors":"Shuang Wang,&nbsp;Jinniu Chen,&nbsp;Jiubo Liu,&nbsp;Jiantuan Jia,&nbsp;Shuai Chen,&nbsp;Changhao Wu and Xudong Yu*,&nbsp;","doi":"10.1021/acs.jced.5c00392","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00392","url":null,"abstract":"<p >The solid–liquid phase equilibria of the quaternary system Li<sup>+</sup>, NH<sub>4</sub><sup>+</sup>, Ca<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O at 323.2 and 348.2 K was investigated using isothermal dissolution method, targeting deep brines rich in ammonium and calcium. Equilibrium liquid-phase composition and density were determined. The solid solution (NH<sub>4</sub>Cl)<sub><i>x</i></sub>(LiCl·H<sub>2</sub>O)<sub>1–<i>x</i></sub> was confirmed by XRD and TG-DSC. The results show that the quaternary system Li<sup>+</sup>, NH<sub>4</sub><sup>+</sup>, Ca<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O at 323.2 and 348.2 K exhibits complex behavior involving the formation of solid solution (NH<sub>4</sub>Cl)<sub><i>x</i></sub>(LiCl·H<sub>2</sub>O)<sub>1–<i>x</i></sub> and double salt (2NH<sub>4</sub>Cl·CaCl<sub>2</sub>·3H<sub>2</sub>O). The phase diagram of the system at 323.2 K consists of three invariant points, seven univariate curves, and five crystalline phase regions (NH<sub>4</sub>Cl, LiCl·H<sub>2</sub>O, 2NH<sub>4</sub>Cl·CaCl<sub>2</sub>·3H<sub>2</sub>O, (NH<sub>4</sub>Cl)<sub><i>x</i></sub>(LiCl·H<sub>2</sub>O)<sub>1–<i>x</i></sub>, and CaCl<sub>2</sub>·2H<sub>2</sub>O). At 348.2 K, it has two invariant points, five univariant curves, and four crystalline regions (NH<sub>4</sub>Cl, 2NH<sub>4</sub>Cl·CaCl<sub>2</sub>·3H<sub>2</sub>O, (NH<sub>4</sub>Cl)<sub><i>x</i></sub>(LiCl·H<sub>2</sub>O)<sub>1–<i>x</i></sub>, and CaCl<sub>2</sub>·2H<sub>2</sub>O). Comparative analysis of multitemperature phase diagrams of the quaternary system Li<sup>+</sup>, NH<sub>4</sub><sup>+</sup>, Ca<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O at 298.2, 323.2, and 348.2 K demonstrates that the crystalline phase region of LiCl·H<sub>2</sub>O decreases with the increase of temperature. Notably, at 348.2 K, lithium chloride exclusively exists within the (NH<sub>4</sub>Cl)<sub><i>x</i></sub>(LiCl·H<sub>2</sub>O)<sub>1–<i>x</i></sub>. This thermal behavior suggests that cooling crystallization could be effectively employed for lithium extraction from such brines.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3880–3890"},"PeriodicalIF":2.1,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Densities and Viscosities for Four Binary Systems of Tetrahydrotricyclopentadiene with n-Dodecane, Methylcyclohexane, Decalin, or 1,2,3,4-Tetrahydronaphthalene at T = (293.15 to 343.15) K T = (293.15 ~ 343.15) K时四氢三环戊二烯与正十二烷、甲基环己烷、十烷或1,2,3,4-四氢萘二元体系的密度和粘度
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-11 DOI: 10.1021/acs.jced.5c00233
Peilun Wang, Xiwei Ye, Yitong Dai, Ji Mi, Wenjun Fang*, Pengfei Jiang* and Yongsheng Guo, 
{"title":"Densities and Viscosities for Four Binary Systems of Tetrahydrotricyclopentadiene with n-Dodecane, Methylcyclohexane, Decalin, or 1,2,3,4-Tetrahydronaphthalene at T = (293.15 to 343.15) K","authors":"Peilun Wang,&nbsp;Xiwei Ye,&nbsp;Yitong Dai,&nbsp;Ji Mi,&nbsp;Wenjun Fang*,&nbsp;Pengfei Jiang* and Yongsheng Guo,&nbsp;","doi":"10.1021/acs.jced.5c00233","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00233","url":null,"abstract":"<p >In order to achieve a comprehensive understanding of the properties of tetrahydrotricyclopentadiene (THTCPD) as a potential candidate for high-energy-density hydrocarbon fuels, the density and viscosity of binary mixtures comprising THTCPD and four representative hydrocarbons─<i>n</i>-dodecane, methylcyclohexane, decalin, and 1,2,3,4-tetrahydronaphthalene─were experimentally determined under conditions of <i>T</i> = (293.15 to 343.15) K and atmospheric pressure <i>p</i> = 0.1 MPa. At a constant temperature, both density and viscosity exhibited continuous increases with the rising molar fraction of THTCPD in the binary systems. Furthermore, the excess molar volume (<i>V</i><sub>m</sub><sup>E</sup>) and viscosity deviation (Δη) of these binary systems were calculated and subsequently fitted by using the Redlich–Kister equation. With the exception of the THTCPD + 1,2,3,4-tetrahydronaphthalene system, the <i>V</i><sub>m</sub><sup>E</sup> values for all other systems were negative, with their absolute values increasing as the temperature rose. The Δη values for all systems were also negative, and their absolute values decreased significantly with increasing temperature. These findings are interpreted in terms of intermolecular interactions and structural effects, providing critical reference data for the development of high-energy-density hydrocarbon fuels.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3727–3736"},"PeriodicalIF":2.1,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Thermodynamic Modeling of Osmotic Coefficients and Surface Tension of the Ferric Chloride–Water and Ferric Nitrate–Water Systems Using the Pitzer Model 基于Pitzer模型的氯化铁-水和硝酸铁-水系统渗透系数和表面张力的热力学模拟
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-11 DOI: 10.1021/acs.jced.5c00325
Mouad Arrad*, Biswajit Biswas, Ka Chon Ng and Heather C. Allen, 
{"title":"Thermodynamic Modeling of Osmotic Coefficients and Surface Tension of the Ferric Chloride–Water and Ferric Nitrate–Water Systems Using the Pitzer Model","authors":"Mouad Arrad*,&nbsp;Biswajit Biswas,&nbsp;Ka Chon Ng and Heather C. Allen,&nbsp;","doi":"10.1021/acs.jced.5c00325","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00325","url":null,"abstract":"<p >A comprehensive thermodynamic model for aqueous solutions of ferric nitrate and ferric chloride was presented. The temperature dependency of the Pitzer parameters was determined based on the available literature data. New surface tension measurements were carried out in this work for the aqueous solution of ferric nitrate and ferric chloride at 293 K. The model was able to reproduce accurately the thermodynamic properties such as the osmotic coefficient and the activity coefficient. The model was extended to predict the surface tension of these electrolytes with good agreement to the measured values of surface tension.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3563–3569"},"PeriodicalIF":2.1,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036436","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","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 HCl in Solutions Related to “Tris” Buffers in Artificial Seawater. II. HCl + NaCl + TrisHCl + H2O, and Tris Buffer + NaCl + H2O, to High Ionic Strength and from 5 to 40 °C 人工海水中与“Tris”缓冲液相关溶液中HCl的活度系数2。HCl + NaCl + TrisHCl + H2O和Tris Buffer + NaCl + H2O,在5 ~ 40°C范围内达到高离子强度
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-11 DOI: 10.1021/acs.jced.5c00369
Igor Maksimov*, Toshiaki Asakai, Yuya Hibino and Simon L. Clegg*, 
{"title":"Activity Coefficients of HCl in Solutions Related to “Tris” Buffers in Artificial Seawater. II. HCl + NaCl + TrisHCl + H2O, and Tris Buffer + NaCl + H2O, to High Ionic Strength and from 5 to 40 °C","authors":"Igor Maksimov*,&nbsp;Toshiaki Asakai,&nbsp;Yuya Hibino and Simon L. Clegg*,&nbsp;","doi":"10.1021/acs.jced.5c00369","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00369","url":null,"abstract":"<p >The substance Tris (2-amino-2-hydroxymethyl-1,3-propanediol, CAS 77-86-1), and its protonated form TrisH<sup>+</sup>, are used in the preparation of ‘total’ pH buffers in artificial seawater media. The development of a chemical speciation model of the buffer solutions, using the Pitzer equations to calculate solute activity coefficients, is desirable in order to quantify the effects of composition change, convert the total pH to other scales, and address metrological requirements for traceability to the International System of Units. Here, in the second of a series of studies, we present Harned cell measurements of potentials and mean activity coefficients of HCl in solutions containing HCl, NaCl, and TrisHCl for ionic strengths from 1.0 to 5.5 mol kg<sup>–1</sup> and from 5 to 40 °C. The results at 25 °C are consistent with those of the literature studies of the two end-member solutions (aqueous HCl + NaCl, and HCl + TrisHCl). We also present results of measurements of buffer solutions containing equimolal Tris and TrisHCl (hence TrisH<sup>+</sup>), and NaCl, at ionic strengths of 0.2, 1.0, and 4.0 mol kg<sup>–1</sup> at the same temperatures. These are compared with literature data for Tris buffers in an artificial seawater medium. Aspects of the development of a Pitzer model for these solutions are discussed.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3614–3629"},"PeriodicalIF":2.1,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00369","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036440","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study of the Thermochemical Aspects of the Dissolution and Solvation of Certain β-Alanyl-Dipeptides in Aqueous Solutions of Formamides at a Temperature of T = 298.15 K 298.15 K温度下β-丙烯二肽在甲酰胺水溶液中溶解和溶剂化的热化学研究
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-08-07 DOI: 10.1021/acs.jced.5c00162
Valeriy I. Smirnov*, 
{"title":"Study of the Thermochemical Aspects of the Dissolution and Solvation of Certain β-Alanyl-Dipeptides in Aqueous Solutions of Formamides at a Temperature of T = 298.15 K","authors":"Valeriy I. Smirnov*,&nbsp;","doi":"10.1021/acs.jced.5c00162","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00162","url":null,"abstract":"<p >This paper presents, for the first time, the standard values of the enthalpies of β-alanyl-<span>l</span>-histidine (β-Ala-L-His) dissolution (Δ<sub>sol</sub><i>H</i><sup>0</sup>) in the binary solvents water + (formamide, <i>N</i>-methylformamide, and <i>N</i>,<i>N</i>-dimethylformamide) at <i>T</i> = 298.15 K, obtained calorimetrically. Various parameters such as solvation enthalpies, (Δ<sub>solv</sub><i>H</i><sup>0</sup>), transfer enthalpies, (Δ<sub>tr</sub><i>H</i><sup>0</sup>) and the enthalpic coefficients of pairwise interactions (<i>h</i><sub><i>xy</i></sub>) were calculated from these values. The obtained data were compared with similar data for β-alanyl-β–alanine (β-Ala-β-Ala). A similar character of solvation of both peptides in mixtures of the same name has been established. This is evidenced by the linear relationship between the enthalpic coefficients of the pairwise interactions of both peptides. The solvation of peptides is weakened in the series of mixed solvents (H<sub>2</sub>O + FA) &lt; (H<sub>2</sub>O + NMF) &lt; (H<sub>2</sub>O + DMF), which is associated with an increase in the hydrophobic properties of the formamides and an increase in the intermolecular interactions in the mixtures themselves in the same order. However, β-Ala-L-His is more strongly solvated than β-Ala-β-Ala. This is due to the presence of specific solvation centers in the side chain of β-Ala-L-His.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3509–3515"},"PeriodicalIF":2.1,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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