Journal of Chemical Thermodynamics最新文献_第4页

Separation of N-methylbenzamine and N, N-dimethylbenamine by extractive distillation with diethylene glycol as entrainer: Vapor-liquid equilibrium study at 15.0 kPa 以二甘醇为夹带剂萃取精馏分离N-甲基苯胺和N， N-二甲基苯胺：15.0 kPa气液平衡研究

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-02-01 Epub Date: 2025-10-25 DOI: 10.1016/j.jct.2025.107602

Jun Wang , Xinmiao Zhu , Yuqi Zhao , Fei Long , YinHui Cai , Chunxiang Huang , XinSheng Rui

This study experimentally investigated the vapor–liquid equilibrium (VLE) behavior of binary systems involving diethylene glycol (DEG), an extractive distillation solvent, with either N-methyl aniline (NMA) or N, N-dimethyl aniline (DMA) at a pressure of 15.0 kPa. The results indicate that the interaction between DEG and NMA is stronger than that between DEG and DMA. Moreover, the addition of DEG significantly enhances the relative volatility of DMA with respect to NMA. The experimental data passed thermodynamic consistency tests. The VLE data of the binary systems were correlated using the Wilson, NRTL, and UNIQUAC models, and the results show that the NRTL model provides the best predictive performance. Molecular simulations reveal that hydrogen bonding between DEG and NMA explains the mechanism by which DEG acts as a solvent for the extractive distillation of DMA and NMA. Furthermore, using the NRTL model, the variation in the relative volatility of DMA/NMA was simulated at solvent mole fractions of 0.5, 0.7, and 0.9, as well as the minimum number of theoretical stages required in the distillation process was investigated. This study provides both experimental evidence and theoretical support for the application of DEG in the extractive distillation separation of NMA and DMA.

实验研究了萃取精馏溶剂二甘醇（DEG）与N-甲基苯胺（NMA）或N， N-二甲基苯胺（DMA）在15.0 kPa压力下的汽液平衡（VLE）行为。结果表明，DEG与NMA之间的相互作用强于DEG与DMA之间的相互作用。此外，DEG的加入显著提高了DMA相对于NMA的相对波动性。实验数据通过了热力学一致性测试。采用Wilson模型、NRTL模型和UNIQUAC模型对双星系统的VLE数据进行了相关性分析，结果表明NRTL模型的预测效果最好。分子模拟表明，DEG和NMA之间的氢键解释了DEG作为DMA和NMA萃取精馏溶剂的机制。此外，利用NRTL模型，模拟了溶剂摩尔分数为0.5、0.7和0.9时DMA/NMA相对挥发性的变化，并对精馏过程中所需的最小理论级数进行了研究。本研究为DEG在NMA和DMA萃取精馏分离中的应用提供了实验依据和理论支持。

{"title":"Separation of N-methylbenzamine and N, N-dimethylbenamine by extractive distillation with diethylene glycol as entrainer: Vapor-liquid equilibrium study at 15.0 kPa","authors":"Jun Wang , Xinmiao Zhu , Yuqi Zhao , Fei Long , YinHui Cai , Chunxiang Huang , XinSheng Rui","doi":"10.1016/j.jct.2025.107602","DOIUrl":"10.1016/j.jct.2025.107602","url":null,"abstract":"<div><div>This study experimentally investigated the vapor–liquid equilibrium (VLE) behavior of binary systems involving diethylene glycol (DEG), an extractive distillation solvent, with either <em>N</em>-methyl aniline (NMA) or <em>N</em>, <em>N</em>-dimethyl aniline (DMA) at a pressure of 15.0 kPa. The results indicate that the interaction between DEG and NMA is stronger than that between DEG and DMA. Moreover, the addition of DEG significantly enhances the relative volatility of DMA with respect to NMA. The experimental data passed thermodynamic consistency tests. The VLE data of the binary systems were correlated using the Wilson, NRTL, and UNIQUAC models, and the results show that the NRTL model provides the best predictive performance. Molecular simulations reveal that hydrogen bonding between DEG and NMA explains the mechanism by which DEG acts as a solvent for the extractive distillation of DMA and NMA. Furthermore, using the NRTL model, the variation in the relative volatility of DMA/NMA was simulated at solvent mole fractions of 0.5, 0.7, and 0.9, as well as the minimum number of theoretical stages required in the distillation process was investigated. This study provides both experimental evidence and theoretical support for the application of DEG in the extractive distillation separation of NMA and DMA.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107602"},"PeriodicalIF":2.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145466976","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 and computational study of non-electrolyte solutions: Insights into molecular interactions 热力学和计算研究的非电解质溶液：洞察分子相互作用

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-02-01 Epub Date: 2025-10-24 DOI: 10.1016/j.jct.2025.107587

K. Keerthi , EA Lohith , S. Ravikumar , P. Divya , K. Praveena , S. Venkateswarlu , K. Sivakumar , F. Mohammad , I. Bahadur , N.V.V. Jyothi

The binary mixture with monoethanolamine (MEA) as the predominant component and isomeric cresols as the non-common components were selected for the measurement of densities (ρ) and speed of sound (u) over the complete composition range at different temperatures (303.15 to 318.15) K. The findings of this study were utilized to assess critical parameters such as excess properties of excess molar volume (

V_{m}^{E}

), excess isentropic compressibility (

K_{S}^{E}

), excess functions for intermolecular free length (

L_{f}^{E}

) and excess specific acoustic impedance (

Z^{E}

). To discover learn more about the molecular interactions and structural consequences in these combinations, the partial characteristics were also calculated. The computed

V_{m}^{E}

results were interpreted utilizing the Prigogine-Flory-Patterson theory, and the excess functions were investigated using the Redlich-Kister polynomial equation. The results were addressed in terms of intermolecular interactions among the component molecules. The experimental sound speed u in the analyzed mixes was compared to several theoretical models to determine the prediction power of pure component attributes. The high-level quantum chemical computations using Density Functional Theory (DFT-B3/LYP) with the 6/311G** (d,p) basis set were carried out to look at hydrogen-bonded complexes, bonding properties, interaction energies, and molecular geometries in the organic solvent phase.

在不同温度（303.15 ~ 318.15）k下，选择以单乙醇胺（MEA）为主要组分，以异构体甲酚为非常见组分的二元混合物，在整个组成范围内测量密度（ρ）和声速(u)。利用本研究的结果评估了过量摩尔体积（VmE）、过量等熵压缩率（KSE）、过量分子间自由长度（LfE）和过量比声阻抗（ZE）函数。为了发现更多的分子相互作用和这些组合的结构后果，还计算了部分特征。利用Prigogine-Flory-Patterson理论解释计算的VmE结果，并使用Redlich-Kister多项式方程研究多余函数。结果是在分子间的相互作用方面的组成分子。将实验声速u与几种理论模型进行了比较，以确定纯分量属性的预测能力。利用密度泛函理论（DFT-B3/LYP）和6/311G** (d,p)基集进行了高阶量子化学计算，研究了有机溶剂相中的氢键配合物、键合性质、相互作用能和分子几何形状。

{"title":"Thermodynamic and computational study of non-electrolyte solutions: Insights into molecular interactions","authors":"K. Keerthi , EA Lohith , S. Ravikumar , P. Divya , K. Praveena , S. Venkateswarlu , K. Sivakumar , F. Mohammad , I. Bahadur , N.V.V. Jyothi","doi":"10.1016/j.jct.2025.107587","DOIUrl":"10.1016/j.jct.2025.107587","url":null,"abstract":"<div><div>The binary mixture with monoethanolamine (MEA) as the predominant component and isomeric cresols as the non-common components were selected for the measurement of densities (<em>ρ</em>) and speed of sound (<em>u</em>) over the complete composition range at different temperatures (303.15 to 318.15) K. The findings of this study were utilized to assess critical parameters such as excess properties of excess molar volume (<span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span>), excess isentropic compressibility (<span><math><msubsup><mi>K</mi><mi>S</mi><mi>E</mi></msubsup></math></span>), excess functions for intermolecular free length (<span><math><msubsup><mi>L</mi><mi>f</mi><mi>E</mi></msubsup></math></span>) and excess specific acoustic impedance (<span><math><msup><mi>Z</mi><mi>E</mi></msup></math></span>). To discover learn more about the molecular interactions and structural consequences in these combinations, the partial characteristics were also calculated. The computed <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span> results were interpreted utilizing the Prigogine-Flory-Patterson theory, and the excess functions were investigated using the Redlich-Kister polynomial equation. The results were addressed in terms of intermolecular interactions among the component molecules. The experimental sound speed <em>u</em> in the analyzed mixes was compared to several theoretical models to determine the prediction power of pure component attributes. The high-level quantum chemical computations using Density Functional Theory (DFT-B3/LYP) with the 6/311G** (d,p) basis set were carried out to look at hydrogen-bonded complexes, bonding properties, interaction energies, and molecular geometries in the organic solvent phase.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107587"},"PeriodicalIF":2.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145418410","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 and physicochemical properties of aqueous solutions of dimethyl phosphate – based ionic liquids as working pairs in absorption refrigeration: Experimental study and modeling 磷酸二甲酯基离子液体作为吸收式制冷工作对水溶液的热力学和物理化学性质：实验研究和模拟

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-02-01 Epub Date: 2025-10-21 DOI: 10.1016/j.jct.2025.107590

Marta Królikowska , Marta Skorupa , Michał Skonieczny , Kamil Paduszyński

This research aims to identify new working fluids for absorption chillers by presenting experimental data on the thermodynamic properties of pure 1-methylpyridinium dimethyl phosphate ([C₁Py][DMP]) and N,N,N-triethyl-N-methylammonium dimethyl phosphate ([N_1,2,2,2][DMP]), as well as their aqueous solutions. The study includes measurements of vapor-liquid equilibrium (VLE), liquid density, and dynamic viscosity. VLE was measured using an ebulliometric method at temperatures ranging from 338.15 to 368.15 K and pressures up to 85 kPa. A vapor absorption refrigeration cycle was modelled using experimental and literature VLE data for similar ionic liquids, enabling the calculation of performance coefficients and circulation ratios. Additionally, liquid density and viscosity were measured as a function of concentration and temperature. Empirical equations were used to correlate these physicochemical properties. The impact of the IL structure on the system's thermodynamic properties is discussed, contributing to the advancement of knowledge in this field.

本研究旨在通过对纯1-甲基磷酸二甲基吡啶（[C1Py][DMP]）和N，N，N-三乙基-N-甲基磷酸二甲基铵（[N1,2,2,2][DMP]）及其水溶液的热力学性质的实验数据，寻找新的吸收式冷水机组工作流体。该研究包括气液平衡（VLE），液体密度和动态粘度的测量。在温度范围为338.15至368.15 K，压力高达85 kPa的条件下，使用气泡法测量了VLE。利用类似离子液体的实验和文献VLE数据，建立了蒸汽吸收式制冷循环模型，计算了性能系数和循环比。此外，测量了液体密度和粘度作为浓度和温度的函数。经验方程式被用来把这些物理化学性质联系起来。讨论了IL结构对系统热力学性质的影响，促进了该领域知识的进步。

{"title":"Thermodynamic and physicochemical properties of aqueous solutions of dimethyl phosphate – based ionic liquids as working pairs in absorption refrigeration: Experimental study and modeling","authors":"Marta Królikowska , Marta Skorupa , Michał Skonieczny , Kamil Paduszyński","doi":"10.1016/j.jct.2025.107590","DOIUrl":"10.1016/j.jct.2025.107590","url":null,"abstract":"<div><div>This research aims to identify new working fluids for absorption chillers by presenting experimental data on the thermodynamic properties of pure 1-methylpyridinium dimethyl phosphate ([C<sub>1</sub>Py][DMP]) and <em>N,N,N</em>-triethyl-<em>N</em>-methylammonium dimethyl phosphate ([N<sub>1,2,2,2</sub>][DMP]), as well as their aqueous solutions. The study includes measurements of vapor-liquid equilibrium (VLE), liquid density, and dynamic viscosity. VLE was measured using an ebulliometric method at temperatures ranging from 338.15 to 368.15 K and pressures up to 85 kPa. A vapor absorption refrigeration cycle was modelled using experimental and literature VLE data for similar ionic liquids, enabling the calculation of performance coefficients and circulation ratios. Additionally, liquid density and viscosity were measured as a function of concentration and temperature. Empirical equations were used to correlate these physicochemical properties. The impact of the IL structure on the system's thermodynamic properties is discussed, contributing to the advancement of knowledge in this field.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107590"},"PeriodicalIF":2.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145418412","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

Relationship between enthalpy and volume changes on melting: a case study of eight cyclic organic compounds 熔融过程中焓与体积变化的关系：以八种环状有机化合物为例

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-02-01 Epub Date: 2025-10-11 DOI: 10.1016/j.jct.2025.107589

Andrey A. Sokolov, Boris N. Solomonov, Mikhail I. Yagofarov

The study of structural parameters that influence the thermodynamics of melting of organic compounds is many decades old. Our recent work revealed a relationship between fusion enthalpy, molar volume change on melting, and molecular structure. In this paper, we continued to analyze the relationship between the shape of the molecule and the thermodynamic properties of melting through a comprehensive study of eight cyclic organic compounds. The fusion enthalpies were determined by DSC, and the densities in the liquid state in the temperature range from T_m to 343 K were measured using a high-precision density meter. The predictive capability of the previously established linear correlation between the molecular sphericity parameter and the ratio between the enthalpy and molar volume changes on melting was confirmed using the experimental data in combination with literature values of crystal phase densities. The above ratios were predicted with RMS of 9 %, which is comparable with the combined experimental accuracy and beyond the known predictive approaches. In addition, the reliability of the molecular dynamics method in the evaluation of the liquid density at the melting temperature was tested and confirmed, which enables the replacement of the experimental procedure for the liquid density measurement when calculating the enthalpy-to-volume changes ratio according to the correlation found.

影响有机化合物熔化热力学的结构参数的研究已有几十年的历史。我们最近的工作揭示了熔化焓、熔化时摩尔体积变化和分子结构之间的关系。在本文中，我们通过对八种环状有机化合物的综合研究，继续分析分子形状与熔融热力学性质之间的关系。用DSC法测定了熔合焓，用高精度密度计测定了熔合焓在Tm ~ 343 K范围内的液态密度。用实验数据结合文献中晶体相密度的数值，证实了先前建立的分子球度参数与熔化时焓与摩尔体积变化之比的线性关系的预测能力。上述比率的预测RMS为9%，与综合实验精度相当，超出了已知的预测方法。此外，测试并证实了分子动力学方法在熔融温度下评价液体密度的可靠性，从而可以根据发现的相关性计算焓容变化比时替代实验方法进行液体密度测量。

{"title":"Relationship between enthalpy and volume changes on melting: a case study of eight cyclic organic compounds","authors":"Andrey A. Sokolov, Boris N. Solomonov, Mikhail I. Yagofarov","doi":"10.1016/j.jct.2025.107589","DOIUrl":"10.1016/j.jct.2025.107589","url":null,"abstract":"<div><div>The study of structural parameters that influence the thermodynamics of melting of organic compounds is many decades old. Our recent work revealed a relationship between fusion enthalpy, molar volume change on melting, and molecular structure. In this paper, we continued to analyze the relationship between the shape of the molecule and the thermodynamic properties of melting through a comprehensive study of eight cyclic organic compounds. The fusion enthalpies were determined by DSC, and the densities in the liquid state in the temperature range from <em>T</em><sub>m</sub> to 343 K were measured using a high-precision density meter. The predictive capability of the previously established linear correlation between the molecular sphericity parameter and the ratio between the enthalpy and molar volume changes on melting was confirmed using the experimental data in combination with literature values of crystal phase densities. The above ratios were predicted with <em>RMS</em> of 9 %, which is comparable with the combined experimental accuracy and beyond the known predictive approaches. In addition, the reliability of the molecular dynamics method in the evaluation of the liquid density at the melting temperature was tested and confirmed, which enables the replacement of the experimental procedure for the liquid density measurement when calculating the enthalpy-to-volume changes ratio according to the correlation found.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107589"},"PeriodicalIF":2.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145278067","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 properties of three working pairs of ionic liquids + water applied to high-temperature absorption cycles 高温吸收循环中离子液体+水三对工作对的热力学性质

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-02-01 Epub Date: 2025-10-25 DOI: 10.1016/j.jct.2025.107600

Yuhao Wang , Feng Liu , Yanlong Lv , Yutong Gong , Yunze Hao , Dongjiang Han , Jun Sui

Ionic liquids (ILs), as a type of emerging working fluid for absorption cycles, exhibit considerable potential for application due to their exceptionally low vapor pressure, excellent thermal stability, and customizability. In this study, the high-temperature thermophysical properties, including the viscosity, thermal stability, and specific heat capacity, of the three aqueous IL solutions of 1-ethyl-3-methylimidazolium dimethyl phosphate, 1-butyl-3-methylimidazolium iodide ([BMIM][I]), and 1-ethylpyridinium bromide ([EPy][Br]) were investigated in a concentration range of 30–70 wt%. Mathematical models relating these thermophysical properties to temperature and concentration were established, achieving an average absolute relative deviation of less than 1 %. Additionally, the high-temperature corrosion behavior of 316 L stainless steel in these IL solutions was assessed. The experimental results indicated that none of the studied ILs underwent thermal decomposition below 220.00 °C. Both [BMIM][I]/H₂O and [EPy][Br]/H₂O exhibited lower specific heat capacities and viscosities, with measured values of 1.53 mPa·s and 2.79 J·g⁻¹·K⁻¹ at

w

= 0.500 and T = 50.00 °C. Furthermore, the corrosion rate for [BMIM][I]/H₂O was found to be as low as 0.0048 mm∙y⁻¹, demonstrating its relatively low corrosivity. These IL systems exhibited good thermal stability, and favorable corrosion resistance, making them promising candidates for use in high-temperature absorption cycles.

离子液体（ILs）作为一种新兴的吸收循环工作流体，由于其极低的蒸汽压、优异的热稳定性和可定制性，显示出相当大的应用潜力。在本研究中，研究了1-乙基-3-甲基咪唑二甲基磷酸、1-丁基-3-甲基咪唑碘（[BMIM][I]）和1-乙基溴化吡啶（[EPy][Br]）在30-70 wt%浓度范围内的高温热物理性质，包括粘度、热稳定性和比热容。建立了将这些热物理性质与温度和浓度联系起来的数学模型，实现了平均绝对相对偏差小于1%。此外，还评估了316l不锈钢在这些IL溶液中的高温腐蚀行为。实验结果表明，所研究的il在220.00℃以下均未发生热分解。[BMIM][I]/H2O和[EPy][Br]/H2O表现出较低的比热容和黏度，在w = 0.500和T = 50.00℃时的测量值分别为1.53 mPa·s和2.79 J·g−1·K−1。此外，[BMIM][I]/H2O的腐蚀速率低至0.0048 mm∙y−1，表明其腐蚀性较低。这些IL系统表现出良好的热稳定性和良好的耐腐蚀性，使它们成为高温吸收循环的有希望的候选者。

{"title":"Thermodynamic properties of three working pairs of ionic liquids + water applied to high-temperature absorption cycles","authors":"Yuhao Wang , Feng Liu , Yanlong Lv , Yutong Gong , Yunze Hao , Dongjiang Han , Jun Sui","doi":"10.1016/j.jct.2025.107600","DOIUrl":"10.1016/j.jct.2025.107600","url":null,"abstract":"<div><div>Ionic liquids (ILs), as a type of emerging working fluid for absorption cycles, exhibit considerable potential for application due to their exceptionally low vapor pressure, excellent thermal stability, and customizability. In this study, the high-temperature thermophysical properties, including the viscosity, thermal stability, and specific heat capacity, of the three aqueous IL solutions of 1-ethyl-3-methylimidazolium dimethyl phosphate, 1-butyl-3-methylimidazolium iodide ([BMIM][I]), and 1-ethylpyridinium bromide ([EPy][Br]) were investigated in a concentration range of 30–70 wt%. Mathematical models relating these thermophysical properties to temperature and concentration were established, achieving an average absolute relative deviation of less than 1 %. Additionally, the high-temperature corrosion behavior of 316 L stainless steel in these IL solutions was assessed. The experimental results indicated that none of the studied ILs underwent thermal decomposition below 220.00 °C. Both [BMIM][I]/H<sub>2</sub>O and [EPy][Br]/H<sub>2</sub>O exhibited lower specific heat capacities and viscosities, with measured values of 1.53 mPa·s and 2.79 J·g<sup>−1</sup>·K<sup>−1</sup> at <span><math><mi>w</mi></math></span> = 0.500 and <em>T</em> = 50.00 °C. Furthermore, the corrosion rate for [BMIM][I]/H<sub>2</sub>O was found to be as low as 0.0048 mm∙y<sup>−1</sup>, demonstrating its relatively low corrosivity. These IL systems exhibited good thermal stability, and favorable corrosion resistance, making them promising candidates for use in high-temperature absorption cycles.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107600"},"PeriodicalIF":2.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145418411","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

Recovery of refolded aggregated proteins from ionic liquids via biphasic systems 通过双相系统从离子液体中回收再折叠聚集蛋白

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-02-01 Epub Date: 2025-10-08 DOI: 10.1016/j.jct.2025.107588

Kyoko Fujita, Daigo Sasaki

We demonstrate that the refolding and activity recovery of aggregated proteins can be achieved simply and efficiently using two-phase systems of hydrophobic ionic liquids (ILs)/buffer. The high solubility of thermally aggregated concanavalin A (Con A) was observed in the hydrated tetra-n-octylammonium dihydrogen phosphate ([N8888][dhp]). Upon adding a buffer solution, the two-phase separation of the IL and buffer was confirmed, with the upper layer consisting of the IL phase and the lower layer consisting of the aqueous phase. Dissolved Con A was transferred to the buffer phase. Transfer efficiency of Con A into the buffer phase increased as the water content of the IL phase decreased, which was influenced by the buffer concentration and temperature. Con A transferred into the buffer phase exhibited a recovery of sugar chain-binding activity to levels comparable to that of native Con A.

我们证明，使用疏水离子液体(ILs)/缓冲液的两相系统可以简单有效地实现聚集蛋白的重折叠和活性恢复。在水合磷酸四正辛二氢铵（[N8888][dhp]）中观察到热聚集的豆豆蛋白A （Con A）的高溶解度。加入缓冲溶液后，确认IL和缓冲液的两相分离，上层为IL相，下层为水相。溶解的Con A转移到缓冲相。Con A向缓冲相的转移效率随着IL相含水量的降低而增加，这受缓冲液浓度和温度的影响。转移到缓冲期的Con A显示糖链结合活性恢复到与天然Con A相当的水平。

引用次数: 0

Densities and viscosities for the ternary mixtures of pinane + 2,2,4 – trimethylpentane (isooctane) + ethyl octanoate and corresponding binaries at T = (293.15 to 333.15) K 在T = (293.15 ~ 333.15) K时，蒎烷+ 2,2,4 -三甲基戊烷（异辛烷）+辛酸乙酯及相应二元化合物三元混合物的密度和粘度

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-02-01 Epub Date: 2025-10-22 DOI: 10.1016/j.jct.2025.107599

Xiwei Ye , Peilun Wang , Pengfei Jiang , Zhanxiang Liu , Yitong Dai , Yongsheng Guo , Wenjun Fang

In the global efforts to address environmental challenges and promote sustainable development, the potential of utilizing biomass as an alternative to fossil fuels is substantial. This holds significant implications for environmental protection and sustainable development. The composition of fuel fundamentally determines its physicochemical properties and influences all aspects of engineering applications. To gain a comprehensive understanding of the fundamental physical properties of biomass-blended jet fuel, this study investigates a ternary fuel system comprising pinane, 2,2,4 – trimethylpentane (isooctane), and ethyl octanoate. The densities (ρ) and viscosities (η) of the ternary mixtures and the three corresponding binary mixtures were measured under temperatures T = (293.15 to 333.15) K and pressure p = 0.1 MPa. The excess molar volume (

V_{m}^{E}

) and viscosity deviation (Δη) of binary mixtures were calculated and fitted by employing the Redlich-Kister equation. The

V_{m}^{E}

values exhibit positive over the entire concentration range in the binary mixtures involving pinane and ethyl octanoate, while they are both negative for the other two binary systems. The Δη values of the three binary systems are all negative. For ternary mixtures, four semi-empirical equations (Clibuka, Singh, Redlich-Kister, and Nagata-Tamura) were utilized to establish the correlations between their

V_{m}^{E}

and Δη to composition. Among these equations, the Nagata-Tamura equation demonstrates superior fitting accuracy. This research provides valuable data support and guidance for the compatibility investigations of biomass blended jet fuels.

在应对环境挑战和促进可持续发展的全球努力中，利用生物质作为化石燃料的替代品的潜力是巨大的。这对环境保护和可持续发展具有重要意义。燃料的组成从根本上决定了其物理化学性质，并影响着工程应用的各个方面。为了全面了解生物质混合喷气燃料的基本物理特性，本研究研究了由蒎烷、2,2,4 -三甲基戊烷（异辛烷）和辛酸乙酯组成的三元燃料系统。在温度T = (293.15 ~ 333.15) K，压力p = 0.1 MPa的条件下，测量了三元混合物和三种二元混合物的密度ρ和粘度η。用Redlich-Kister方程计算并拟合了二元混合物的超摩尔体积（VmE）和粘度偏差（Δη）。在含有蒎烷和辛酸乙酯的二元混合物中，VmE值在整个浓度范围内均为正值，而在其他两种二元体系中，VmE值均为负值。三个二元系统的Δη值都是负的。对于三元混合物，利用四个半经验方程（Clibuka, Singh， Redlich-Kister和Nagata-Tamura）建立了它们的VmE和Δη与成分之间的相关性。其中，Nagata-Tamura方程具有较好的拟合精度。该研究为生物质混合喷气燃料的相容性研究提供了有价值的数据支持和指导。

{"title":"Densities and viscosities for the ternary mixtures of pinane + 2,2,4 – trimethylpentane (isooctane) + ethyl octanoate and corresponding binaries at T = (293.15 to 333.15) K","authors":"Xiwei Ye , Peilun Wang , Pengfei Jiang , Zhanxiang Liu , Yitong Dai , Yongsheng Guo , Wenjun Fang","doi":"10.1016/j.jct.2025.107599","DOIUrl":"10.1016/j.jct.2025.107599","url":null,"abstract":"<div><div>In the global efforts to address environmental challenges and promote sustainable development, the potential of utilizing biomass as an alternative to fossil fuels is substantial. This holds significant implications for environmental protection and sustainable development. The composition of fuel fundamentally determines its physicochemical properties and influences all aspects of engineering applications. To gain a comprehensive understanding of the fundamental physical properties of biomass-blended jet fuel, this study investigates a ternary fuel system comprising pinane, 2,2,4 – trimethylpentane (isooctane), and ethyl octanoate. The densities (ρ) and viscosities (η) of the ternary mixtures and the three corresponding binary mixtures were measured under temperatures T = (293.15 to 333.15) K and pressure p = 0.1 MPa. The excess molar volume (<span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span>) and viscosity deviation (Δη) of binary mixtures were calculated and fitted by employing the Redlich-Kister equation. The <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span> values exhibit positive over the entire concentration range in the binary mixtures involving pinane and ethyl octanoate, while they are both negative for the other two binary systems. The Δη values of the three binary systems are all negative. For ternary mixtures, four semi-empirical equations (Clibuka, Singh, Redlich-Kister, and Nagata-Tamura) were utilized to establish the correlations between their <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span> and Δη to composition. Among these equations, the Nagata-Tamura equation demonstrates superior fitting accuracy. This research provides valuable data support and guidance for the compatibility investigations of biomass blended jet fuels.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107599"},"PeriodicalIF":2.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145365340","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

Molecular interactions of butyric and L(+)-lactic acids in water-soluble potassium benzoate solutions: An acoustic and thermodynamic study 水溶性苯甲酸钾溶液中丁酸和L(+)-乳酸的分子相互作用：声学和热力学研究

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-01-01 Epub Date: 2025-10-09 DOI: 10.1016/j.jct.2025.107586

Ashpinder Kaur Gill , Nabaparna Chakraborty , K.C. Juglan

The densities and sound velocities were investigated to study the molecular dynamics between potassium benzoate in water-soluble solutions of butyric and L(+)-lactic acids at (0.000, 0.010, 0.020, 0.030)

mol ∙ {kg}^{- 1}

, across a temperature from 288.15 K to 318.15 K. Numerous acoustical and volumetric characteristics such as apparent and partial molar parameters, transfer properties, expansibility coefficient, temperature-dependent derivatives, and the thermal expansion coefficient were evaluated from the experimentally attained densities and sound speeds data. The results are estimated by analyzing the nature of molecular interactions within the liquid system with insights derived from the co-sphere overlap approach. The use of Hepler's thermodynamic relation serves as a reliable method for defining the structural role (structure-form or disrupt) of the ternary mixture. Interaction coefficients were computed to characterize the solute as well as solvent interactions in the ternary combinations. The hydration number has been calculated for the liquid systems using compressibility data based on Passynski's equation. The shifts detected in the OH stretching band through FTIR analysis indicate the creation of hydrogen bonds in the investigated systems. These findings have practical applications in several industries, aiding in the growth of stable formulations and improved product performance.

在288.15 K至318.15 K温度范围内，研究了密度和声速在（0.000,0.010,0.020,0.030）mol∙kg - 1丁酸和L(+)-乳酸水溶液中苯甲酸钾的分子动力学。根据实验获得的密度和声速数据，评估了许多声学和体积特性，如表观和部分摩尔参数、传递特性、膨胀系数、温度相关导数和热膨胀系数。结果是通过分析液体系统内分子相互作用的性质，以及来自共球重叠方法的见解来估计的。使用海普勒热力学关系是确定三元混合物的结构作用（结构-形式或破坏）的可靠方法。通过计算相互作用系数来表征三元组合中溶质和溶剂的相互作用。根据Passynski方程，利用可压缩性数据计算了液体体系的水化数。通过FTIR分析在OH拉伸带中检测到的位移表明在所研究的体系中产生了氢键。这些发现在几个行业有实际应用，有助于稳定配方的增长和提高产品性能。

{"title":"Molecular interactions of butyric and L(+)-lactic acids in water-soluble potassium benzoate solutions: An acoustic and thermodynamic study","authors":"Ashpinder Kaur Gill , Nabaparna Chakraborty , K.C. Juglan","doi":"10.1016/j.jct.2025.107586","DOIUrl":"10.1016/j.jct.2025.107586","url":null,"abstract":"<div><div>The densities and sound velocities were investigated to study the molecular dynamics between potassium benzoate in water-soluble solutions of butyric and L(+)-lactic acids at (0.000, 0.010, 0.020, 0.030) <span><math><mi>mol</mi><mo>∙</mo><msup><mi>kg</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span>, across a temperature from 288.15 K to 318.15 K. Numerous acoustical and volumetric characteristics such as apparent and partial molar parameters, transfer properties, expansibility coefficient, temperature-dependent derivatives, and the thermal expansion coefficient were evaluated from the experimentally attained densities and sound speeds data. The results are estimated by analyzing the nature of molecular interactions within the liquid system with insights derived from the co-sphere overlap approach. The use of Hepler's thermodynamic relation serves as a reliable method for defining the structural role (structure-form or disrupt) of the ternary mixture. Interaction coefficients were computed to characterize the solute as well as solvent interactions in the ternary combinations. The hydration number has been calculated for the liquid systems using compressibility data based on Passynski's equation. The shifts detected in the O<img>H stretching band through FTIR analysis indicate the creation of hydrogen bonds in the investigated systems. These findings have practical applications in several industries, aiding in the growth of stable formulations and improved product performance.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107586"},"PeriodicalIF":2.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145267316","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

Investigation of thermophysical properties and CO2 equilibrium solubility in nonaqueous mixtures of monoethanolamine (MEA) and N,N-dimethylformamide (DMF) 单乙醇胺（MEA）和N，N-二甲基甲酰胺（DMF）非水混合物中热物理性质和CO2平衡溶解度的研究

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-01-01 Epub Date: 2025-09-07 DOI: 10.1016/j.jct.2025.107580

Lijiao Ma , Yudong Ding , Yi Zhang , Xun Zhu , Hong Wang , Min Cheng , Qiang Liao

To reduce CO₂ emissions and address issues with conventional amine-based aqueous absorbents, a mixed nonaqueous solution of monoethanolamine (MEA) and N,N-dimethylformamide (DMF) was proposed. The density, dynamic viscosity and refractive index of fresh MEA-DMF solutions (10-50 wt% MEA) and CO₂-loaded solutions (0.10–0.51 mol CO₂·(mol MEA)⁻¹) were measured across the temperature range of 298.15–333.15 K. The values for fresh solutions were correlated with concentration and temperature using the Jouyban-Acree model (JAM) and an exponential equation. Then the results after CO₂ absorption were derived from the CO₂ loading amount. Additionally, CO₂ absorption performance of MEA-DMF with various concentrations at 303.15–333.15 K and 9.64–134.52 kPa was assessed to determine gas-liquid equilibrium and develop semi-empirical correlations. Nuclear magnetic resonance (NMR) analysis confirmed that carbamate was the primary product formed after CO₂ absorption in the nonaqueous absorbent. These studies provide essential data for equipment design and absorbent optimization. MEA-DMF solutions demonstrate favorable viscosity and CO₂ absorption performance, supporting the potential use of nonaqueous absorbents in industrial CO₂ capture technologies.

为了减少二氧化碳排放和解决传统胺基水吸附剂的问题，提出了一种单乙醇胺（MEA）和N，N-二甲基甲酰胺（DMF）的混合非水溶液。在298.15-333.15 K的温度范围内，测量了新鲜MEA- dmf溶液（10-50 wt% MEA）和CO2负载溶液（0.10-0.51 mol CO2·(mol MEA)−1）的密度、动态粘度和折射率。利用Jouyban-Acree模型（JAM）和指数方程对新鲜溶液的值与浓度和温度进行了相关性分析。然后根据CO2的负荷量得出CO2吸收后的结果。此外，在303.15 ~ 333.15 K和9.64 ~ 134.52 kPa的不同浓度条件下，对MEA-DMF的CO2吸收性能进行了评估，以确定气液平衡并建立半经验相关性。核磁共振（NMR）分析证实，氨基甲酸酯是在非水吸收剂中吸收CO2后形成的主要产物。这些研究为设备设计和吸收剂优化提供了必要的数据。MEA-DMF溶液具有良好的粘度和二氧化碳吸收性能，支持非水吸收剂在工业二氧化碳捕集技术中的潜在应用。

{"title":"Investigation of thermophysical properties and CO2 equilibrium solubility in nonaqueous mixtures of monoethanolamine (MEA) and N,N-dimethylformamide (DMF)","authors":"Lijiao Ma , Yudong Ding , Yi Zhang , Xun Zhu , Hong Wang , Min Cheng , Qiang Liao","doi":"10.1016/j.jct.2025.107580","DOIUrl":"10.1016/j.jct.2025.107580","url":null,"abstract":"<div><div>To reduce CO<sub>2</sub> emissions and address issues with conventional amine-based aqueous absorbents, a mixed nonaqueous solution of monoethanolamine (MEA) and <em>N</em>,<em>N</em>-dimethylformamide (DMF) was proposed. The density, dynamic viscosity and refractive index of fresh MEA-DMF solutions (10-50 wt% MEA) and CO<sub>2</sub>-loaded solutions (0.10–0.51 mol CO<sub>2</sub>·(mol MEA)<sup>−1</sup>) were measured across the temperature range of 298.15–333.15 K. The values for fresh solutions were correlated with concentration and temperature using the Jouyban-Acree model (JAM) and an exponential equation. Then the results after CO<sub>2</sub> absorption were derived from the CO<sub>2</sub> loading amount. Additionally, CO<sub>2</sub> absorption performance of MEA-DMF with various concentrations at 303.15–333.15 K and 9.64–134.52 kPa was assessed to determine gas-liquid equilibrium and develop semi-empirical correlations. Nuclear magnetic resonance (NMR) analysis confirmed that carbamate was the primary product formed after CO<sub>2</sub> absorption in the nonaqueous absorbent. These studies provide essential data for equipment design and absorbent optimization. MEA-DMF solutions demonstrate favorable viscosity and CO<sub>2</sub> absorption performance, supporting the potential use of nonaqueous absorbents in industrial CO<sub>2</sub> capture technologies.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107580"},"PeriodicalIF":2.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049506","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

Research on furosemide (form I) in sixteen mono-solvents: Solubility determination and models, thermodynamic analysis, DFT calculation and molecular dynamic simulation 速尿（形式I）在16种单溶剂中的研究：溶解度测定和模型、热力学分析、DFT计算和分子动力学模拟

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2026-01-01 Epub Date: 2025-09-09 DOI: 10.1016/j.jct.2025.107579

Min Zheng , Hongkun Zhao

The comprehensive solubilities of furosemide (I) in sixteen pure solvents were ascertained using the method of shake-flask saturation, together with experimental and computational approaches. The furosemide (I) solubility increased with rising temperature. It was highest in ethyl acetate, and lowest in water. No solvation, together with crystal transition, was observed during the trial process, as indicated by X-ray powder diffraction (XRD) scans. Apelblat equation provided the best correlation results. The Wilson equation was employed to calculate the dissolving thermodynamic parameters. Furthermore, the acidity-basicity characteristics of static electricity were illustrated utilizing the minimum negative and maximum positive electrostatic potential of the furosemide molecule surface. The intermolecular interactions of furosemide with solvents were examined using molecular dynamic simulation and density functional theory (DFT) calculations, and Hirshfeld partition-based independent gradient analysis.

采用摇瓶饱和法，结合实验和计算方法，确定了速尿(I)在16种纯溶剂中的综合溶解度。随着温度的升高，速尿的溶解度增大。乙酸乙酯含量最高，水含量最低。x射线粉末衍射（XRD）扫描表明，在试验过程中没有观察到溶剂化和晶体转变。Apelblat方程提供了最好的相关结果。采用Wilson方程计算溶解热力学参数。此外，利用速尿胺分子表面的最小负静电电位和最大正静电电位来说明静电的酸碱特性。采用分子动力学模拟、密度泛函理论（DFT）计算和基于Hirshfeld分区的独立梯度分析，研究了速脲与溶剂的分子间相互作用。

引用次数: 0