Journal of Chemical Thermodynamics最新文献

{"title":"Corrigendum to “Experimental speed of sound in two emerging mixture working fluids of [R1234ze(Z) + R1233zd(E)] and [R1234ze(Z) + isobutane]” [J. Chem. Thermodyn. 198 (2024) 107340]","authors":"Xiayao Peng, Ying Tan, Zhen Yang, Yuanyuan Duan","doi":"10.1016/j.jct.2025.107454","DOIUrl":"10.1016/j.jct.2025.107454","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107454"},"PeriodicalIF":2.2,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379065","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}

{"title":"Modeling and experimental data of LLE, VLE, kinematic Viscosity, and density for the 2-Phenylethanol + n-Heptane mixture at low pressure","authors":"Juan D. Henao ,&nbsp;Jorge A. Velásquez ,&nbsp;Luis F. Cardona ,&nbsp;Luis A. Forero","doi":"10.1016/j.jct.2025.107459","DOIUrl":"10.1016/j.jct.2025.107459","url":null,"abstract":"<div><div>2-Phenylethanol (2-PE) is widely used in the food and pharmaceutical industries to enhance solubility and antimicrobial properties. Its application is expanding in the oil industry, where it functions as a fuel additive, improving the anti-knock properties of gasoline in spark-ignition engines and acting as a low-reactivity fuel. The appropriate description of this mixture allows the simulation and optimization of the industrial processes, which is important in the design and evaluation of the performance of the processes. This work provides experimental data and modeling of the 2-PE + n-heptane (nC7) mixture at 85 kPa. Phase equilibrium data and transport properties such as density, liquid–liquid equilibrium (LLE) temperature, vapor–liquid equilibrium (VLE), and kinematic viscosity are reported. The LLE and VLE data cover temperature ranges from 294.49 K to 306.75 K and 366.58 K to 485 K, respectively. The experimental data were modeled using the modified Peng-Robinson (PR) Equation of State (EoS) and the Huron-Vidal mixing rule with the NRTL activity coefficient model. Interaction parameters were estimated, and the results showed that the average absolute relative deviations were 1.87 % for density, 0.26 % for LLE, and 0.07 % for VLE. Also, dynamic viscosity was estimated and modeled using the Grunberg and Nissan, and Eyring-Wilson-Porter mixing rules, with average absolute relative deviations ranging from 2.25 % to 2.33 %.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"205 ","pages":"Article 107459"},"PeriodicalIF":2.2,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143161","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}

{"title":"Corrigendum to “Low temperature heat capacities and magnetic properties of anhydrous and hydrated forms of manganous sulfate (MnSO4)” [J. of Chem. Thermodyn. 194 (2024) 107286]","authors":"Christian G. White,&nbsp;Brian F. Woodfield","doi":"10.1016/j.jct.2025.107458","DOIUrl":"10.1016/j.jct.2025.107458","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107458"},"PeriodicalIF":2.2,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379066","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}

{"title":"Study of the extraction properties of choline dicyanamide ionic liquid","authors":"Michał Wlazło ,&nbsp;Agnieszka Kłosińska ,&nbsp;Andrzej Marciniak","doi":"10.1016/j.jct.2025.107456","DOIUrl":"10.1016/j.jct.2025.107456","url":null,"abstract":"<div><div>The extraction properties of choline dicyanamide, namely the selectivities and capacities for heptane/benzene, heptane/thiophene, heptane/pyridine, and heptane/1-nitropropane separation problems, were determined and compared to the literature values for other ionic liquids based on dicyanamide anion. The extraction parameters were calculated from activity coefficients at infinite dilution determined by gas–liquid chromatography at the temperatures (298.15 – 368.15) K. The density of the investigated ionic liquid was also measured at this temperature range. Additionally, to better understand the interactions between the ionic liquid and different groups of solvents, activity coefficients at infinite dilution were determined for various solutes: alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, ethers, ketones, esters, butanal, thiophene, nitrogen compounds and water in the ionic liquid choline dicyanamide at this temperature range.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"205 ","pages":"Article 107456"},"PeriodicalIF":2.2,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143163","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}

{"title":"Thymoquinone mediated inhibition of α-Synuclein fibrillation: Insights from biophysical and thermodynamic studies","authors":"Anitadevi K. Prajapati,&nbsp;Riya Haldar,&nbsp;Sinjan Choudhary","doi":"10.1016/j.jct.2025.107457","DOIUrl":"10.1016/j.jct.2025.107457","url":null,"abstract":"<div><div>The fibrillation of presynaptic α-Synuclein (α-Syn) protein and its subsequent accumulation in the nerve cells is a major causative factor responsible for neurodegenerative Parkinson’s disease (PD). Understanding the biophysical and thermodynamic aspects of the mechanism of inhibition of α-Syn fibrillation by inhibitor molecules is pivotal for designing the therapeutic interventions targeted at PD. The current study explores the biophysical and thermodynamic aspects of the binding, inhibition, modulation and disintegration of α-Syn fibrils by thymoquinone (THQ). The fluorescence spectroscopy shows that THQ interacts with α-Syn with affinity of (2.1 ± 0.2) × 10⁴ mol⁻¹⋅kg. Molecular docking and isothermal titration calorimetry studies reveal that thymoquinone (THQ) primarily binds to α-Syn through hydrophobic interactions, with docking pinpointing the NAC region as the key binding site. This region, crucial for aggregation, aligns with ITC findings that highlight the dominance of hydrophobic forces in THQ’s interaction. Kinetic studies using ThT fluorescence and light scattering studies demonstrate that THQ inhibits α-Syn fibrillation, further confirmed by TEM morphological analysis. Seeding experiments reveal that THQ forms seeding-incompetent oligomers incapable of inducing fibrillation in monomeric α-Syn. Additionally, THQ not only halts fibrillation after it begins but also disintegrates preformed amyloid fibrils. These findings will offer insightful understandings into the therapeutic effects of THQ on α-Syn fibrillation and contribute towards the ongoing efforts for therapeutic interventions targeted at PD.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"205 ","pages":"Article 107457"},"PeriodicalIF":2.2,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143162","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}

{"title":"Solubility determination and correlation, solvent effect and thermodynamics of itraconazole in sixteen mono solvents and ternary mixtures of N-methyl-2-pyrrolidone, diethylene glycol monoethyl ether, and ethanol","authors":"Eun-Sol Ha ,&nbsp;Heejun Park ,&nbsp;Seon-Kwang Lee ,&nbsp;Hui-Taek Kang ,&nbsp;Ji-Su Jeong ,&nbsp;In-hwan Baek ,&nbsp;Min-Soo Kim","doi":"10.1016/j.jct.2025.107455","DOIUrl":"10.1016/j.jct.2025.107455","url":null,"abstract":"<div><div>In this study, the experimental mole fraction solubility of itraconazole in 16 mono solvents (acetone, acetonitrile, 1-butanol, chloroform, DEGME, dichloromethane, DMA, DMF, DMSO, ethanol, methanol, NMP. 1-propanol, 2-propanol, tetrahydrofuran, and water) and ternary solvent system (NMP + DEGME + ethanol) was determined using the well-known shake-flask technique. The rank order of solubility of itraconazole in sixteen mono solvents at 298.15 K is as follows: chloroform (5.04 × 10⁻²) &gt; dichloromethane (3.27 × 10⁻²) &gt; NMP (2.20 × 10⁻²) &gt; DMA (1.18 × 10⁻²) &gt; DMF (1.07 × 10⁻²) &gt; tetrahydrofuran (2.12 × 10⁻³) &gt; DMSO (1.75 × 10⁻³) &gt; DEGME (7.30 × 10⁻⁴) &gt; acetone (6.37 × 10⁻⁴) &gt; acetonitrile (7.95 × 10⁻⁵) &gt; methanol (3.79 × 10⁻⁵) &gt; 1-butanol (2.30 × 10⁻⁵) &gt; 2- propanol (2.14 × 10⁻⁵) &gt; 1-propanol (2.05 × 10⁻⁵) &gt; ethanol (1.91 × 10⁻⁵) &gt; water (2.43 × 10⁻⁷). According to the regression results of the KAT-LSER model, the solubility of itraconazole was principally affected by dipolarity/polarizability and solvent–solvent interaction. The mole fraction solubility of itraconazole increased with the increasing temperature and mass fraction of NMP in the ternary mixtures (NMP + DEGME + ethanol). In addition, the solubility parameters were applied to comprehensively understand and describe the solubility of itraconazole in a ternary solvent system. Four thermodynamic models, including van’t Hoff model, modified Apelblat model, Jouyban–Acree model, and Jouyban–Acree–van’t Hoff model, were used to fit the solubility data of itraconazole. The thermodynamic properties of itraconazole during the dissolution processes were estimated using the Gibbs equation and modified van’t Hoff analysis. The solid–liquid equilibrium solubility in sixteen different mono solvents and ternary solvent systems, solvent effect on the solubility, four correlation models, and thermodynamic properties could be helpful for pre-formulation study, extraction, purification, crystallization, and development of liquid formulation, including topical solution.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107455"},"PeriodicalIF":2.2,"publicationDate":"2025-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182575","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}

{"title":"Study of thermodynamic and acoustic properties of DEGMME/ DEGMEE in aqueous erythritol solutions at different temperatures","authors":"Harsimaran Kaur ,&nbsp;Nabaparna Chakraborty ,&nbsp;K.C. Juglan ,&nbsp;Arun Upmanyu","doi":"10.1016/j.jct.2024.107446","DOIUrl":"10.1016/j.jct.2024.107446","url":null,"abstract":"<div><div>Artificial sweeteners also known as non-caloric sweeteners, have surged in popularity owing to their sweet taste and lack of metabolic impact. Sugar alcohols have applications in various food products, thereby holding a significant position in both the food and pharmaceutical sectors. Erythritol is a type of sugar alcohol, it plays a significant role in the present study as a key component of a ternary mixture. Other important components of this study are DEGMME (diethylene glycol monomethyl ether) and DEGMEE (diethylene glycol monoethyl ether). These are basically glycol ethers that are used in many industries for different purposes. Using values of density, <span><math><mrow><mfenced><mrow><mi>ρ</mi></mrow></mfenced><mo>,</mo></mrow></math></span> and speed of sound, <span><math><mfenced><mrow><mi>c</mi></mrow></mfenced></math></span>, for a ternary mixture at various concentrations (0.10, 0.20, and 0.30) <span><math><msup><mrow><mi>mol</mi><mo>∙</mo><mi>k</mi><mi>g</mi></mrow><mrow><mo>-</mo><mn>1</mn></mrow></msup></math></span>, this study calculates volumetric and acoustic properties at different four temperatures (288.15––318.15 K). Additionally, other useful parameters such as limiting apparent molar expansibilities (<span><math><msubsup><mi>E</mi><mrow><mi>ϕ</mi></mrow><mn>0</mn></msubsup></math></span>) and its first-order derivatives <span><math><msub><mfenced><mrow><mrow><mi>∂</mi><msubsup><mi>E</mi><mi>ϕ</mi><mn>0</mn></msubsup><mo>/</mo><mi>∂</mi><mi>T</mi></mrow></mrow></mfenced><mi>p</mi></msub></math></span> were also calculated. Unlike previous research, which primarily focused on binary mixtures, this study delves into a more complex system, and providing valuable insights into solvation behaviour and molecular interactions. These results, derived from precise measurements using a Density and Sound Analyzer (DSA), that provide a comprehensive understanding of the interaction behaviour and structural changes within the studied systems.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107446"},"PeriodicalIF":2.2,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182574","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}

{"title":"Volumetric and viscometric study of caffeine in aqueous D-sorbitol solutions","authors":"Dhurba Jyoti Roy ,&nbsp;Sachindra Kumar Singh ,&nbsp;Tanmoy Dutta ,&nbsp;Sudarshan Pradhan ,&nbsp;Biswajit Sinha","doi":"10.1016/j.jct.2024.107445","DOIUrl":"10.1016/j.jct.2024.107445","url":null,"abstract":"<div><div>Densities and viscosities of caffeine in various aqueous molal solution [m = (0.005–0.020) mol <span><math><mo>∙</mo></math></span> kg⁻¹] of D-sorbitol were measured at T = (298.15–318.15) K and ambient pressure <em>P</em> = 101 kPa. A number of volumetric, viscometric and thermodynamic properties like apparent molar volumes, standard partial molar volumes, apparent specific volumes, standard isobaric partial molar expansibilities and their temperature dependence, viscosity <em>B</em>-coefficients, solvation number, <em>etc</em>., have been determined from the measured data. Further, the standard volume of transfer and viscosity <em>B</em>-coefficient of transfer for caffeine from water to aqueous D-sorbitol solutions were derived in order to have insights into the variety of interactions in the ternary solutions. In terms of solute–solvent and solute–solute interactions, the effects of molality, solute structure, temperature and taste behavior were examined. These findings showed that caffeine acts as a structure maker and that the solute–solvent interactions dominate in the ternary solutions. UV–visible and ¹H NMR spectroscopic studies were performed to substantiate these findings. Further, bond length changes due to interaction between D-sorbitol and caffeine, molecular electrostatic potential maps, Mülliken charge distribution, etc., were also studied theoretically and correlated to various interactions in the studied solutions.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107445"},"PeriodicalIF":2.2,"publicationDate":"2024-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182572","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}

{"title":"Investigation on the thermodynamic and kinetic parameters in the process of solvents transporting into EPDM crosslinking network at incremental temperatures","authors":"Zhuozhuo Li,&nbsp;Guangyong Liu","doi":"10.1016/j.jct.2024.107435","DOIUrl":"10.1016/j.jct.2024.107435","url":null,"abstract":"<div><div>The transport properties of cyclohexane, p-xylene and cyclohexanone in Ethylene Propylene Diene Monomer (EPDM) were determined by equilibrium swelling method, and the effects of temperature on the diffusion (D), adsorption (S) and permeation (P) behaviors were investigated. The results showed that the diffusion behaviors of cyclohexane, p-xylene and cyclohexanone in EPDM crosslinking network were not only related to the compatibility but also more significantly affected by temperature, and the swelling mechanism of EPDM crosslinking network was inferred. Fick diffusion contribution index (K_f) was obtained by Peppas-Sahlin model, and the D and P values of the three EPDM swelling systems could be correlated by the same D ∼ K_f relationship and P ∼ K_f relationship, respectively. The temperature dependance of the D and P values of EPDM/cyclohexane and EPDM/p-xylene system was less at low-temperature and higher above 35 ℃. The diffusion (E_D) and permeation activation energies (E_P) determined for the EPDM/p-xylene swelling system showed the lowest values, corresponding to the highest D and P values, that is, the diffusion and permeation of p-xylene in EPDM was very fast. This work can provide an important guiding significance for evaluating the liquid resistance of EPDM-based industrial and automotive rubber products.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"203 ","pages":"Article 107435"},"PeriodicalIF":2.2,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143156061","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}

{"title":"Solubility and thermodynamic properties of β-HMX in sulfolane based binary solvent systems","authors":"Haoyang Xie ,&nbsp;Yuan Gao ,&nbsp;Zichao Guo ,&nbsp;Wanghua Chen","doi":"10.1016/j.jct.2024.107426","DOIUrl":"10.1016/j.jct.2024.107426","url":null,"abstract":"<div><div>The experimental solubility of <em>β</em>-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in binary solvent mixtures of sulfolane + (H₂O, acetonitrile, and ethanol) was measured at temperature ranging from (298.15 K to 343.15 K) by dynamic method under atmospheric pressure. The results showed that the solubility of <em>β</em>-HMX monotonously increases with increasing mole fraction of sulfolane at a given temperature in the studied binary solvent mixtures. Furthermore, the experimental solubility data in binary solvents were fitted using the modified Apelblat equation, the GCM model and the Jouyban-Acree model successfully. Hirshfeld surface analysis and molecular electrostatic potential (ESP) were employed to visualize close contacts and charge distribution of <em>β</em>-HMX and solvents. In addition, the molar dissolution thermodynamic properties of the solution of different binary solvent mixtures, such as Gibbs free energy, enthalpy and entropy, were calculated and analyzed based on the van’t Hoff equation and the experimental solubility data. Solid-liquid surface tension and surface entropy factor of <em>β</em>-HMX were estimated by the experimental solubility data. The solubility of <em>β</em>-HMX in sulfolane based binary solvent systems will provide essential support for the further study of crystallization and spheroidization of <em>β</em>-HMX in industry.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"203 ","pages":"Article 107426"},"PeriodicalIF":2.2,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143100477","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}