Journal of Chemical & Engineering Data最新文献

筛选
英文 中文
Solubility Measurement, Data Correlation, and Solvent Effect of (E)-4-Methylcinnamic Acid in Pure Solvents and in Two Binary Solvent Mixtures from 293.15 to 333.15 K (E)-4-甲基肉桂酸在293.15 ~ 333.15 K纯溶剂和两种二元溶剂混合物中的溶解度测定、数据相关性和溶剂效应
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-08-03 DOI: 10.1021/acs.jced.6c00233
Yire Ma, Shaolan Zhuang, Pengqi Hou, Yuwei Hu, Hongkang Zhao, Qunsheng Li
{"title":"Solubility Measurement, Data Correlation, and Solvent Effect of (E)-4-Methylcinnamic Acid in Pure Solvents and in Two Binary Solvent Mixtures from 293.15 to 333.15 K","authors":"Yire Ma,&nbsp;Shaolan Zhuang,&nbsp;Pengqi Hou,&nbsp;Yuwei Hu,&nbsp;Hongkang Zhao,&nbsp;Qunsheng Li","doi":"10.1021/acs.jced.6c00233","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00233","url":null,"abstract":"<p>(E)-4-Methylcinnamic acid is an important organic intermediatein the pharmaceutical and fine chemical industries. Investigatingits solubility and thermodynamic properties offers essential theoreticalsupport for optimizing crystallization, separation, and purificationprocesses. In this work, a gravimetric method was adopted to measurethe solubility of 4-methylcinnamic acid in 14 pure solvents (methanol,ethanol, <em>n</em>-propanol, isopropanol, <em>n</em>-butanol, isobutanol, isopentanol, <em>n</em>-hexanol, methylacetate, ethyl acetate, <em>n</em>-propyl acetate, benzene,ACN, and DMF) and two binary solvent mixtures (ethanol + ethyl acetate, <em>n</em>-butanol + ACN) at atmospheric pressure from 293.15 to333.15 K. Results show that its solubility increases monotonicallywith temperature in all tested systems, and its solubility in highlypolar alcohol solvents is significantly higher than in less polarester solvents. The solubility data were correlated with thermodynamicmodels: the Yaws equation fitted best for pure solvents, while theJouyban–Acree–Van’t Hoff model performed optimallyin binary mixtures. KAT-LSER analysis indicates that solvent parametersβ and π* dominate the dissolution behavior. Moreover,electrostatic potential and radial distribution function analysisprovide microscopic insights and verify the reliability of the solventeffect evaluation.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3631–3646"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729527","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 Equilibria of the Quaternary Water–Salt System Li+, Na+, Rb+//SO42––H2O at 273.2 K Li+, Na+, Rb+//SO42—H2O在273.2 K时的固液平衡
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-06 DOI: 10.1021/acs.jced.6c00091
Yahui Tao, Ying Zeng, Xudong Yu, Yong Huang, Zexiang Zhang, Liming Shao
{"title":"Solid–Liquid Equilibria of the Quaternary Water–Salt System Li+, Na+, Rb+//SO42––H2O at 273.2 K","authors":"Yahui Tao,&nbsp;Ying Zeng,&nbsp;Xudong Yu,&nbsp;Yong Huang,&nbsp;Zexiang Zhang,&nbsp;Liming Shao","doi":"10.1021/acs.jced.6c00091","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00091","url":null,"abstract":"<p>For efficient lithium and rubidium extraction from QaidamBasinsalt lake brines, the phase equilibria of the quaternary system Li<sup>+</sup>, Na<sup>+</sup>, Rb<sup>+</sup>//SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O and its ternary subsystem Na<sup>+</sup>,Rb<sup>+</sup>//SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O were investigated at 273.2 K using the isothermal dissolution equilibriummethod. The ternary subsystem Na<sup>+</sup>, Rb<sup>+</sup>//SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O at 273.2 K comprisesone invariant point, two univariant curves, and two crystallizationregions (one single salt Rb<sub>2</sub>SO<sub>4</sub> and one hydratedsalt Na<sub>2</sub>SO<sub>4</sub>·10H<sub>2</sub>O). A comparisonof the ternary phase diagrams reveals that with increasing temperature,the crystallization region of Na<sub>2</sub>SO<sub>4</sub>·10H<sub>2</sub>O shrinks while that of Rb<sub>2</sub>SO<sub>4</sub> expands.At 323.2 K, the crystalline form of sodium sulfate transforms fromNa<sub>2</sub>SO<sub>4</sub>·10H<sub>2</sub>O into Na<sub>2</sub>SO<sub>4</sub>. The quaternary system Li<sup>+</sup>, Na<sup>+</sup>, Rb<sup>+</sup>//SO<sub>4</sub><sup>2–</sup>–H<sub>2</sub>O at 273.2 K comprises four invariant points, nine univariantcurves, and six crystallization regions (one single salt Rb<sub>2</sub>SO<sub>4</sub>, two hydrated salts Li<sub>2</sub>SO<sub>4</sub>·H<sub>2</sub>O and Na<sub>2</sub>SO<sub>4</sub>·10H<sub>2</sub>O,and three double salts 3Na<sub>2</sub>SO<sub>4</sub>·Li<sub>2</sub>SO<sub>4</sub>·12H<sub>2</sub>O, 3Li<sub>2</sub>SO<sub>4</sub>·Rb<sub>2</sub>SO<sub>4</sub>·2H<sub>2</sub>O, and Li<sub>2</sub>SO<sub>4</sub>·Rb<sub>2</sub>SO<sub>4</sub>). Comparisonof the phase diagrams at 273.2, 298.2, and 323.2 K reveals that withdecreasing temperature, the Rb<sub>2</sub>SO<sub>4</sub> crystallizationregion expands and the Li<sub>2</sub>SO<sub>4</sub>·H<sub>2</sub>O region contracts, indicating that lower temperatures favor Rb<sub>2</sub>SO<sub>4</sub> crystallization while inhibiting Li<sub>2</sub>SO<sub>4</sub>·H<sub>2</sub>O.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3549–3558"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148718518","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
Material Balance Probing of Aqueous Iron–Nickel Sulfate Solid–Liquid Equilibria from 279.2 to 283.2 K 279.2 ~ 283.2 K范围内硫酸铁镍固液平衡的物质平衡探测
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-03 DOI: 10.1021/acs.jced.5c00736
Eduarda Depiné Dornelles Da Silva, Kentaro Oishi, Jean-Philippe Harvey, Julian Self
{"title":"Material Balance Probing of Aqueous Iron–Nickel Sulfate Solid–Liquid Equilibria from 279.2 to 283.2 K","authors":"Eduarda Depiné Dornelles Da Silva,&nbsp;Kentaro Oishi,&nbsp;Jean-Philippe Harvey,&nbsp;Julian Self","doi":"10.1021/acs.jced.5c00736","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00736","url":null,"abstract":"<p>Solid–liquid equilibria of aqueous transition-metalsulfatesolutions are relevant to hydrometallurgical processes, includingthose arising in the recycling of lithium-ion batteries. However,for many ternary systems, the solubility limits are known only inlimited temperature ranges, and the nature of the solids formed isunresolved. We perform material balance solubility measurements combinedwith theoretical modeling to study the solubility limits of the FeSO<sub>4</sub>–NiSO<sub>4</sub>–H<sub>2</sub>O system, whichinvolves solid solutions. We characterize the composition of the solidsolutions from 279.2 to 283.2 K using chemical analysis and powderX-ray diffraction. The agreement between the thermodynamic model andexperimental compositions for the liquid and solid phases shows thatthe proposed equilibrium constants, ideal solid solution model, andPitzer equations employed allow fair modeling of phase equilibria.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3595–3606"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729495","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
Synergistic Integration of FOX-7 and HMX Frameworks with Geminal Diamino Bridging: A Computational Exploration of High-Energy, Low-Sensitivity Energetic Materials FOX-7和HMX框架与双氨基桥接的协同集成:高能量、低灵敏度含能材料的计算探索
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-27 DOI: 10.1021/acs.jced.6c00208
Arzoo Gupta, Renu Rani, Vikas D. Ghule, Srinivas Dharavath
{"title":"Synergistic Integration of FOX-7 and HMX Frameworks with Geminal Diamino Bridging: A Computational Exploration of High-Energy, Low-Sensitivity Energetic Materials","authors":"Arzoo Gupta,&nbsp;Renu Rani,&nbsp;Vikas D. Ghule,&nbsp;Srinivas Dharavath","doi":"10.1021/acs.jced.6c00208","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00208","url":null,"abstract":"<p>Progress in the field of energeticmaterials remainshighly challengingbecause of an inverse relationship between energy output and stability,in which increased performance often reduces stability. In this work,we describe a molecular design strategy that integrates 1,1-diamino-2,2-dinitroethene(FOX-7) with octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)via geminal diamino groups, which are benchmarks for intrinsicallyinsensitive and high-performance materials. The computed results indicatethat the synergistic combination of the tetrazocane ring with theFOX-7 structure notably increased the enthalpy of formation (6.76–354.86kJ/mol) of the designed derivatives (F1–F3) compared to FOX-7(−88.5 kJ/mol). Further, inserting nitro groups into the tetrazocanering (compounds F2 and F3), similar to HMX, resulted in elevated detonationvelocity (&gt;9.20 km/s) and pressure (&gt;37.5 GPa), in contrastto FOX-7(<em>D</em>= 8.80 km/s; <em>P</em>= 33.6 GPa)and HMX (<em>D</em>= 8.90 km/s; <em>P</em>= 38.4 GPa).Electrostaticpotential, noncovalent interactions, Mayer bond orders, QTAIM analysis,and planarity indices were reviewed and compared with FOX-7 and HMXto understand the influence of FOX-7’s push–pull electronicstructure and HMX’s powerful strained-ring structure on thestability of the designed compounds. Overall, this work establishesa design principle for coupling FOX-7 and HMX benchmark explosivesto balance high energy with manageable sensitivity, thereby servingas modifiable scaffolds for next-generation energetic materials.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3426–3435"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729619","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 Inhibitory Performance of 1,3,5-Triazine on CO2 Hydrate Formation: A Phase Equilibrium Study 1,3,5-三嗪对CO2水合物形成的热力学抑制性能:相平衡研究
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-30 DOI: 10.1021/acs.jced.5c00833
Xinrui Hou, Zhigao Sun
{"title":"Thermodynamic Inhibitory Performance of 1,3,5-Triazine on CO2 Hydrate Formation: A Phase Equilibrium Study","authors":"Xinrui Hou,&nbsp;Zhigao Sun","doi":"10.1021/acs.jced.5c00833","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00833","url":null,"abstract":"<p>In order to address the hydrate blockage risk of CO<sub>2</sub> hydrate, this paper proposes a novel nitrogen-containingheterocyclicthermodynamic inhibitor, 1,3,5-triazine. Liquid water–hydrate–gas(Lw–H–V) three-phase equilibrium conditions of CO<sub>2</sub> hydrates with 1,3,5-triazine were studied using the isochoricmethod. The testing results present that 1,3,5-triazine has a significantinhibitory influence on hydrate formation, and the inhibitory effectstrengthened with higher concentrations. Compared with <em>n</em>-methyldiethanolamine and ethylene glycol, 1,3,5-triazine has a strongerinhibitory effect, and its inhibition on hydrate formation is closeto that of methanol. 1,3,5-Triazine has the advantages of low environmentalinfluence and good stability, making it a potentially excellent newinhibitor.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3543–3548"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729630","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
Sustainable Recovery of Critical Metals from Spent NCM Cathodes with an Aminosugar-Based Deep Eutectic Solvent 用氨基糖基深度共晶溶剂从废NCM阴极中可持续回收关键金属
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-16 DOI: 10.1021/acs.jced.6c00183
Xinran Fu, Yu Guo, Gangqiang Yu, Biaohua Chen, Chengna Dai
{"title":"Sustainable Recovery of Critical Metals from Spent NCM Cathodes with an Aminosugar-Based Deep Eutectic Solvent","authors":"Xinran Fu,&nbsp;Yu Guo,&nbsp;Gangqiang Yu,&nbsp;Biaohua Chen,&nbsp;Chengna Dai","doi":"10.1021/acs.jced.6c00183","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00183","url":null,"abstract":"<p>The increasing generation of spent lithium-ion batteries(LIBs)necessitates the development of sustainable recycling technologiesfor critical metals. In this study, a novel aminosugar-based deepeutectic solvent (DES) composed of glucosamine hydrochloride (GlcN·HCl)and betaine hydrochloride (Betaine HCl) was developed for the simultaneousrecovery of cobalt (Co), lithium (Li), manganese (Mn), and nickel(Ni) from spent nickel–cobalt-manganese (NCM) cathode materials.Systematic screening identified this DES as highly efficient undermild conditions. Under the optimized parameters (HBD/HBA ratio of1:2, solid-to-liquid ratio of 0.01 g·g<sup>–1</sup>, temperatureof 80 °C, and leaching time of 80 min), leaching efficienciesof 100% for Co, 98.98% for Li, 99.11% for Mn, and 100% for Ni wereachieved. Kinetic analysis based on the shrinking core model indicatedthat the leaching process is controlled by surface chemical reactions,with apparent activation energies of 53.43–62.94 kJ·mol<sup>–1</sup>. Spectroscopic characterization and electronic structureanalysis revealed that extensive hydrogen bonding, strong polarity,and favorable frontier molecular orbitals synergistically promotemetal–oxygen bond disruption and stabilize dissolved metalspecies. This work highlights aminosugar-based DES as a green andeffective platform for NCM cathode recycling.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3573–3585"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729703","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
Experimental and Modeling Study of Hydrate Phase Equilibria for CO2-Containing Hexadecane Mixtures in Pure Water and Ethanol–Water Solutions 含co2的十六烷混合物在纯水和乙醇-水溶液中水合物相平衡的实验和模型研究
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-28 DOI: 10.1021/acs.jced.5c00636
Roberto M. Balan-Chan, Ricardo Macías-Salinas, Alfredo Pimentel-Rodas, Rubén P. Mendo-Sánchez, Diana L. Salas-Gallegos
{"title":"Experimental and Modeling Study of Hydrate Phase Equilibria for CO2-Containing Hexadecane Mixtures in Pure Water and Ethanol–Water Solutions","authors":"Roberto M. Balan-Chan,&nbsp;Ricardo Macías-Salinas,&nbsp;Alfredo Pimentel-Rodas,&nbsp;Rubén P. Mendo-Sánchez,&nbsp;Diana L. Salas-Gallegos","doi":"10.1021/acs.jced.5c00636","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00636","url":null,"abstract":"<p>In this work, we developed a modelcapable of representingexperimentalhydrate-phase equilibria data for mixtures containing hexadecane inpure water and in ethanol–water solutions, yielding an averageabsolute percentage deviation (AAPD) of 0.6% and a maximum absolutepercentage deviation (MAPD) of 1.8%. Experimental determinations ofthe hydrate phase equilibria data of mixtures containing hexadecanewith and without the presence of a thermodynamic inhibitor (ethanol)were carried out and represented with the proposed model. The nonvisualisochoric method by pressure search was used to determine hydratephase equilibrium data over the temperature ranges of (269.4 to 277.7)K and pressure ranges of (1.3 to 3.1) MPa at a fixed hexadecane massfraction composition (<em>w</em><sub>C<sub>16</sub>H<sub>34</sub></sub> = 0.1) and several ethanol mass fractions (<em>w</em><sub>C<sub>2</sub>H<sub>6</sub>O</sub> = 0.05, 0.10, 0.15). Uncertaintyanalysis was performed, yielding combined uncertainties of 0.14 Kand 0.02 MPa for temperature and pressure, respectively, and a relativestandard uncertainty of 0.0016 for mass fraction. Prior to the measurements,the viability of the experimental technique was assessed by comparinginternational literature (pure CO<sub>2</sub> hydrate phase equilibriumdata) with data obtained using our equipment, thus showing good agreement.A thermodynamic consistency test was performed to verify the reliabilityof the experimental data involving ethanol.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3532–3542"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729786","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
Thermochemistry of Layered and Two-Dimensional Niobium Carbo-Chalcogenides 层状和二维铌碳硫族化合物的热化学研究
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-07-29 DOI: 10.1021/acs.jced.6c00226
Nakeshma S. Cassell, Ahmad Majed, Joseph Halim, Johanna Rosen, Michael Naguib, Brian J. Riley, Joanna McFarlane, Katherine R. Johnson, Kyle S. Brinkman
{"title":"Thermochemistry of Layered and Two-Dimensional Niobium Carbo-Chalcogenides","authors":"Nakeshma S. Cassell,&nbsp;Ahmad Majed,&nbsp;Joseph Halim,&nbsp;Johanna Rosen,&nbsp;Michael Naguib,&nbsp;Brian J. Riley,&nbsp;Joanna McFarlane,&nbsp;Katherine R. Johnson,&nbsp;Kyle S. Brinkman","doi":"10.1021/acs.jced.6c00226","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00226","url":null,"abstract":"<p>Two-dimensional transitionmetal carbo-chalcogenides (TMCCs) representa novel class of layered materials with tunable electronic structuresand high chemical versatility, making them promising candidates forenergy and environmental applications. In this work, the structuraland thermochemical properties of a series of TMCCs are investigated.High-temperature oxidative solution calorimetry, conducted at 800 °Cin molten sodium molybdate (3Na<sub>2</sub>O·4MoO<sub>3</sub>), was used to determine the enthalpies of oxidation and formationfrom the elements at 25 °C, enabling a comprehensive thermodynamicassessment. Comparison of these enthalpies reveals distinct stabilitytrends across the series. Cu<sub>0.67</sub>Nb<sub>2</sub>S<sub>2</sub>C exhibits the most exothermic oxidation enthalpy, indicating a strongthermodynamic driving force for oxidation and reduced resistance tooxidative degradation. Its positive enthalpy of formation from theelements suggests lower thermodynamic stabilization relative to theother compositions, consistent with the energetic influence of Cuand residual Fe within the Nb–S–C framework. In contrast,delaminated Nb<sub>2</sub>S<sub>2</sub>C exhibits poor oxidative stabilitybut a highly exothermic enthalpy of formation, consistent with a defect-rich,metastable structural state rather than enhanced lattice stability.These findings establish correlations between crystal structure andenergetic stability, providing insights into the design of robustTMCC-based materials for advanced energy and environmental technologies.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3436–3446"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148729806","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
Selective Lithium–Sodium Separation Using a DBM-TOPO Deep Eutectic Solvent: Experimental and Molecular Insights 使用DBM-TOPO深度共晶溶剂的选择性锂-钠分离:实验和分子的见解
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-08-13 Epub Date: 2026-03-23 DOI: 10.1021/acs.jced.5c00702
Xiang Wei, Shigao Shen, Yuhang Fan, Qian Liu, Zhen Song, Hongye Cheng, Zhiwen Qi
{"title":"Selective Lithium–Sodium Separation Using a DBM-TOPO Deep Eutectic Solvent: Experimental and Molecular Insights","authors":"Xiang Wei,&nbsp;Shigao Shen,&nbsp;Yuhang Fan,&nbsp;Qian Liu,&nbsp;Zhen Song,&nbsp;Hongye Cheng,&nbsp;Zhiwen Qi","doi":"10.1021/acs.jced.5c00702","DOIUrl":"10.1021/acs.jced.5c00702","url":null,"abstract":"<p>As alkali metals have similar physicochemical properties,efficientseparation of lithium and sodium is a common challenge in the fieldsof salt lake brine processing and lithium battery resource recycling.In this work, a hydrophobic deep eutectic solvent (HDES) composedof dibenzoylmethane (DBM) and trioctylphosphine oxide (TOPO) was investigatedfor the selective extraction of lithium ions. The solid–liquidequilibrium phase diagram confirmed eutectic formation. By adjustingthe molar ratio of DBM-TOPO, the solubility of the HDES in the diluentand its lithium ion extraction performance were enhanced, ultimatelyyielding a single-stage Li<sup>+</sup> extraction efficiency of 91.1%and a Li<sup>+</sup>/Na<sup>+</sup> separation selectivity of 92.6.Density and viscosity were measured across a temperature range andcorrelated using a linear equation and the Vogel–Fulcher–Tammannequation, respectively. Spectroscopic analyses (FT-IR, <sup>1</sup>H NMR) and density functional theory (DFT) calculations demonstratedthat hydrogen bonding between enol-form DBM and TOPO drives HDES formationand preferential coordination with Li<sup>+</sup>. These findingsprovide both experimental data and molecular-level understanding ofDBM-TOPO HDESs, supporting their application in high-performance lithiumextraction systems.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 8","pages":"3164–3175"},"PeriodicalIF":2.4,"publicationDate":"2026-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148656416","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
Effects of Different Oxygen-Containing Co-solvents’ Molecular Structure and Intermolecular Forces on the Solubility of Methanol-Renewable Diesel Fuel Blends 不同含氧共溶剂分子结构和分子间作用力对甲醇-可再生柴油混合燃料溶解度的影响
IF 2.4 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2026-07-09 Epub Date: 2026-06-17 DOI: 10.1021/acs.jced.6c00133
Huaying Wang-Alho*, Fatimoh Balogun*, Katriina Sirviö, Carolin Nuortila, David Thomas, Maciej Mikulski and Seppo Niemi, 
{"title":"Effects of Different Oxygen-Containing Co-solvents’ Molecular Structure and Intermolecular Forces on the Solubility of Methanol-Renewable Diesel Fuel Blends","authors":"Huaying Wang-Alho*,&nbsp;Fatimoh Balogun*,&nbsp;Katriina Sirviö,&nbsp;Carolin Nuortila,&nbsp;David Thomas,&nbsp;Maciej Mikulski and Seppo Niemi,&nbsp;","doi":"10.1021/acs.jced.6c00133","DOIUrl":"https://doi.org/10.1021/acs.jced.6c00133","url":null,"abstract":"<p >The limited solubility of methanol in diesel fuels necessitates the use of co-solvents to achieve homogeneous and stable blends. This study investigated the effectiveness of two higher alcohols (1-octanol and 1-dodecanol) and one short-chain ester (methyl butyrate) in improving the miscibility of methanol with a renewable diesel. Methanol-renewable diesel blends with methanol energy shares ranging from 5% to 90% were prepared, and co-solvents were titrated until a clear single-phase mixture was obtained. Ternary phase diagrams were used to characterize the phase behavior at room temperature. Intermolecular interactions governing blend stability were analyzed using Hansen solubility parameters, complemented by ATR-FTIR spectroscopy to assess changes in hydrogen bonding and molecular polarity. The results demonstrate that the co-solvent molecular structure strongly influences blending performance. Higher alcohols exhibited superior effectiveness compared to the ester, with 1-dodecanol providing the highest stabilization efficiency, followed by 1-octanol, while methyl butyrate showed the poorest performance. The enhanced performance of higher alcohols is attributed to their ability to balance dispersion forces and hydrogen-bonding interactions, as supported by Hansen solubility parameter analysis. These findings offer mechanistic insight into methanol-renewable diesel miscibility and provide practical guidance for co-solvent selection in methanol-based compression-ignition fuel formulations.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"71 7","pages":"2901–2913"},"PeriodicalIF":2.4,"publicationDate":"2026-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.6c00133","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148409229","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信
小红书