Journal of Chemical Thermodynamics最新文献

{"title":"Different States of water in α-Cyclodextrin hydrates","authors":"L.N. Zelenina ,&nbsp;T.P. Chusova ,&nbsp;A.V. Isakov ,&nbsp;T.V. Rodionova ,&nbsp;A.Yu. Manakov ,&nbsp;S.Yu. Lyrshchikov","doi":"10.1016/j.jct.2024.107401","DOIUrl":"10.1016/j.jct.2024.107401","url":null,"abstract":"<div><div>The pressure of saturated and unsaturated water vapor over <em>α</em>-CD·<em>n</em>H₂O hydrates has been measured by static method with membrane-gauge manometer under conditions of complete loss of water. The temperature dependences of water vapor pressure have been obtained in the wide range of temperatures (287–469 K), pressures (0.04–34.95 kPa) and water content (0.17 ≤ <em>n</em> ≤ 6.0).</div><div>The data obtained indicate the presence of water molecules with different volatility in <em>α</em>-CD·<em>n</em>H₂O hydrates. Water molecules with lower volatility can be considered “external”, included in the network of intermolecular hydrogen bonds, while water molecules with higher volatility, discovered in our previous study, are considered “internal”, presumably located in the α-CD cavity. For each composition, the amount of “external” and “internal” water has been determined and the equations described the dependence of the content of each type of water on <em>n</em> in <em>α</em>-CD·<em>n</em>H₂O have been obtained. The analytical expressions for the ln<em>p</em> – 1<em>/T</em> dependences as well as the values of enthalpy and entropy of processes studied have been calculated. Experimental data were used to obtain the Gibbs energy changes when “external” water molecules bind to the <em>α</em>-CD framework. The values obtained are differed from the values for “internal” water given in our previous study. The phase transition in <em>α</em>-CD·<em>n</em>H₂O revealed in our previous study is also observed in this work and its thermodynamic characteristics are in good agreement with the results obtained earlier. The findings have been confirmed by ¹H NMR studies.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107401"},"PeriodicalIF":2.2,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142441014","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":"Thermal conductivity measurements of liquid ethane and ethane + propane binary mixtures","authors":"Xiufang Zhao ,&nbsp;Xiongwei Wang ,&nbsp;Xian Wang ,&nbsp;Xueqiang Dong ,&nbsp;Maoqiong Gong","doi":"10.1016/j.jct.2024.107398","DOIUrl":"10.1016/j.jct.2024.107398","url":null,"abstract":"<div><div>Based on the transient hot-wire apparatus, the thermal conductivity of ethane was measured in the temperature range of 146–247 K and pressure &lt; 14 MPa in the liquid phase. The thermal conductivity of ethane + propane binary mixture was measured in the temperature range of 156–288 K and pressure &lt; 25 MPa in the liquid phase. The mole fractions of ethane in binary systems are 0.198, 0.525, and 0.736. The deviation between experimental results and REFPROP calculation falls within 3 % of ethane and mixture. Subsequently, the previous established thermal conductivity model, derived from dimensional analysis, was employed to predict the thermal conductivity of n-alkanes mixture. The mixture critical parameters were obtained first by the mixing rules, and the thermal conductivity of the mixture were calculated. Comparisons were made between the experimental data of ethane and the previously constructed n-alkane model, resulting in an average absolute relative deviation (AARD) of 4.42 %. Similarly, the experimental data of the ethane + propane mixture was compared with the mixture prediction model proposed in this study, yielding an AARD of 1.92 %. The relative deviation between experimental data and model calculations demonstrates good consistency.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107398"},"PeriodicalIF":2.2,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419883","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":"Liquid-Liquid equilibrium Behavior and intermolecular interactions of Levulinic acid and water with isopropyl ether and methyl Tert-Butyl ether","authors":"Dongmei Xu ,&nbsp;Hailin Sun ,&nbsp;Nan An ,&nbsp;Jun Gao ,&nbsp;Lianzheng Zhang ,&nbsp;Yixin Ma ,&nbsp;Yinglong Wang","doi":"10.1016/j.jct.2024.107397","DOIUrl":"10.1016/j.jct.2024.107397","url":null,"abstract":"<div><div>Levulinic acid (LA) is a crucial bio-based chemical with extensive industrial applications. Due to its significant share in the cost of production, the development of efficient techniques for the separation of LA is essential. Traditional separation using sulphuric acid raises environmental and cost concerns, making liquid–liquid extraction a more sustainable and cost-effective alternative. liquid–liquid equilibrium (LLE) investigation was carried out for two ternary mixtures of water + LA + isopropyl ether / methyl <em>tert</em>-butyl ether (MTBE) at two temperatures and 101.3 kPa. The results indicated that the solvent MTBE, as an extractant, showed a higher partition coefficient and selectivity for LA than isopropyl ether, demonstrating its superior effectiveness in recovering LA. The interaction insights between LA and the extractants were explored using quantum chemistry calculations, which aligned well with the collected results. The ascertained LLE data was modeled using the NRTL equation, achieving the <em>RMSD</em> values below 0.01, demonstrating a good concordance between the collected data and computed values. The fitted NRTL model parameters are conducive to the designing and optimizing the LA separation process.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107397"},"PeriodicalIF":2.2,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419884","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":"Partial molar and microstructural properties of binary propane + o-toluidine system near the critical point of pure solvent based on the VLE measurements and modeling with CP-PC-SAFT and mg-SAFT equation of states","authors":"Ilnar Sh. Khabriev ,&nbsp;Vener F. Khairutdinov ,&nbsp;Talgat R. Akhmetzyanov ,&nbsp;Gabitov I. Radifovich ,&nbsp;Ilya Polishuk ,&nbsp;Ilmutdin M. Abdulagatov","doi":"10.1016/j.jct.2024.107395","DOIUrl":"10.1016/j.jct.2024.107395","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The isothermal VLE properties (&lt;em&gt;PTxy&lt;/em&gt; relationship) of a binary supercritical (SC) C&lt;sub&gt;3&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt; + o-toluidine mixture was measured by means of static-analytic method with fluid phase sampling at equilibrium conditions. The measurements were made at three temperatures of (393.15, 433.15, and 473.15) K and pressures up to 10.41 MPa. An experimental VLE apparatus, a high-temperature and high-pressure optical cell, has been used to measure the phase equilibrium properties (&lt;em&gt;PTxy&lt;/em&gt;) of the binary SC C&lt;sub&gt;3&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt; + o-toluidine mixture. The combined expanded absolute and relative uncertainties of the temperature, pressure, and the phase concentration measurements at 0.95 confidence level with a coverage factor of &lt;em&gt;k&lt;/em&gt; = 2 is estimated at 0.15 K, 0.5 %, 4.2 % (for &lt;em&gt;x&lt;/em&gt;) and 4.8 % (for &lt;em&gt;y&lt;/em&gt;), respectively. The critical curve data, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;mtext&gt;C&lt;/mtext&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;−&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;x&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;,&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;mtext&gt;C&lt;/mtext&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;x&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;mtext&gt;C&lt;/mtext&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;− &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;mtext&gt;C&lt;/mtext&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; projections, have been derived based on the measured VLE data. The measured VLE and the derived critical curve data were used to estimate the theoretically important and physical meaning of Krichevskii parameter, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msubsup&gt;&lt;mrow&gt;&lt;mfenced&gt;&lt;mrow&gt;&lt;mfrac&gt;&lt;mrow&gt;&lt;mi&gt;∂&lt;/mi&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;∂&lt;/mi&gt;&lt;mi&gt;x&lt;/mi&gt;&lt;/mrow&gt;&lt;/mfrac&gt;&lt;/mrow&gt;&lt;/mfenced&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;mi&gt;∞&lt;/mi&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;. Thermodynamic (partial molar properties, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mi&gt;∞&lt;/mi&gt;&lt;/msubsup&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;H&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mi&gt;∞&lt;/mi&gt;&lt;/msubsup&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mi&gt;∞&lt;/mi&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and distribution equilibrium constant &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;mi&gt;D&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;), and microstructural (cluster’s size, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msubsup&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;exc&lt;/mi&gt;&lt;/mrow&gt;&lt;mi&gt;∞&lt;/mi&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) properties of infinite-dilute C&lt;sub&gt;3&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt; + o-toluidine mixture near the critical point of pure solvent (C&lt;sub&gt;3&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt;) were calculated based on the derived Krichevskii parameter and pure solvent (SC C&lt;sub&gt;3&lt;/sub&gt;H&lt;sub&gt;8&lt;/sub&gt;) properties. CP-PC-SAFT and mg-SAFT equation of state (EoS), with zero interaction parameter, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;mn&gt;12&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; = 0, for both models (pure prediction models, no adjustable parameters) were success","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107395"},"PeriodicalIF":2.2,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419882","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":"Insight into behaviors of internal interactions and thermodynamic properties of binary mixtures composed of ether-functionalized ionic liquids and 1,4-butyrolactone or propylene carbonate","authors":"Chengmiao Ma ,&nbsp;Xinyi Ge ,&nbsp;Xinyuan Zhang ,&nbsp;Zhenhai Zhong ,&nbsp;Jian Wang ,&nbsp;Ying Wei ,&nbsp;Qingguo Zhang","doi":"10.1016/j.jct.2024.107394","DOIUrl":"10.1016/j.jct.2024.107394","url":null,"abstract":"<div><div>A deeper comprehension of the mechanism behind various internal interactions and their influence on system properties encourages the utilization of ionic liquid mixture systems. In this work, the excess molar volume, viscosity deviation, change of electrical conductivity, and ionicity of both binary mixtures for N-methyl-N-methoxyethylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([MOEMPYrr][TFSI]) ether-functionalized ionic liquids (ILs) with 1,4-butyrolactone (GBL) or propylene carbonate (PC) were systematically studied. The specific interactions between ILs and solvent molecules were investigated by using the COSMO-RS model in terms of DFT calculation. The results indicate that [MOEMPYrr]⁺ tends to act as a hydrogen bond donor and [TFSI]^- tends to act as a hydrogen bond acceptor, and GBL (or PC) has a strong hydrogen bond acceptance ability. Furthermore, based on the radial distribution functions (RDFs) from molecular dynamics (MD) simulations, the H₁ atom in [MOEMPYrr]⁺, the O₂ atom in [TFSI]^-, the O₃ atom in GBL, and the O₄ atom in PC are selected as reference sites to study the interaction between cations and anions (or solvent molecules). It is found that the interaction between anions and cations in the [MOEMPYrr][TFSI] + PC system is stronger than that in the [MOEMPYrr][TFSI] + GBL system, and the interaction between cations and GBL is stronger than that between cations and PC. This result further explains why the excess molar volumes (<em>V</em>^E) of [MOMPYrr][TFSI] + GBL binary mixtures are greater than that of [MOMPYrr][TFSI] + PC binary mixtures from a microscopic perspective.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107394"},"PeriodicalIF":2.2,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142356951","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":"Thermodynamic and transport properties of binary mixtures containing 1,2-propanediol with 2-methoxyethanol and 2-ethoxyethanol at different temperatures","authors":"Subhasri Ganji ,&nbsp;T.S. Krishna ,&nbsp;D. Venkatesan ,&nbsp;Ranjan Day ,&nbsp;D. Ramachandran","doi":"10.1016/j.jct.2024.107396","DOIUrl":"10.1016/j.jct.2024.107396","url":null,"abstract":"&lt;div&gt;&lt;div&gt;In the present investigation density, speed of sound, and viscosity have been reported for binary liquid mixtures of 1,2-propanediol (1,2-PD) with 2-methoxyethanol (2-ME) and 2-ethoxyethanol (2-EE) over the entire composition range at T= (298.15–323.15) K. From the experimental data, excess molar volume, (&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;), excess isentropic compressibility, (&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mi&gt;κ&lt;/mi&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;), excess molar isentropic compressibility, (&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mi&gt;κ&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;), excess speed of sound, (&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mi&gt;u&lt;/mi&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;), excess isobaric thermal expansion,&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;p&lt;/mi&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;, and deviation in viscosity (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) of liquid mixtures have been calculated. The excess partial molar volume,&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt; , excess partial molar isentropic compressibility, &lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt; over the whole composition range together with partial molar volume,&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;, partial molar isentropic compressibility &lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;,&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;K&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;, excess partial molar volume,&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mo&gt;,&lt;/mo&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;0&lt;/mn&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/mrow&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt; and excess partial molar isentropic compressibil","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107396"},"PeriodicalIF":2.2,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328299","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":"Insight into molecular interactions prevailing in N,N-dimethylformamide + alkyl acrylates mixtures at different temperatures: An experimental and theoretical investigation","authors":"Anil Kumar Nain,&nbsp;Nidhi","doi":"10.1016/j.jct.2024.107393","DOIUrl":"10.1016/j.jct.2024.107393","url":null,"abstract":"<div><div>The excess isentropic compressibility, excess speed of sound, excess molar isentropic compressibility and deviation in viscosity were evaluated from the experimental values of speeds of sound and viscosities of N,N-dimethylformamide + methyl acrylate/ethyl acrylate/<em>n</em>-butyl acrylate binary mixtures over the entire composition range at temperatures (288.15–318.15) K and pressure (101 kPa). Further, the partial molar isentropic compressibility; excess partial molar isentropic compressibility of the components over the entire composition range and also at infinite dilution have been calculated. These evaluated parameters have been interpreted in relations to prevailing interactions in these mixtures. These interactions were found dependent on the size of alkyl group in acrylate molecules and the amide-acrylate interactions decline with increase in size of the alkyl group. Moreover, the speeds of sound for the mixtures were calculated by scaled particle theory and the results compared well with the experimental results. Also, the viscosities of these mixtures were correlated by means of various empirical relations and the results were found in good agreement with the experimental results.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107393"},"PeriodicalIF":2.2,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419881","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":"The study of thermodynamic properties of diethylene glycol monoethyl ether with 2-alkanols (C3 − C7) with use of PFP and ERAS modeling","authors":"F.P. Chegini ,&nbsp;H. Iloukhani ,&nbsp;Kh. Khanlarzadeh","doi":"10.1016/j.jct.2024.107392","DOIUrl":"10.1016/j.jct.2024.107392","url":null,"abstract":"<div><div>Thermodynamic properties like excess volume <span><math><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></math></span>, excess partial volume <span><math><mrow><msubsup><mover><mrow><mi>V</mi></mrow><mrow><mo>¯</mo></mrow></mover><mrow><mi>m</mi><mo>,</mo><mi>i</mi></mrow><mi>E</mi></msubsup><mo>,</mo></mrow></math></span> in isentropic compressibility deviations Δ <span><math><msub><mi>K</mi><mi>s</mi></msub></math></span>, and refractive index deviations <span><math><mrow><mi>Δ</mi><msub><mi>n</mi><mi>D</mi></msub><mo>,</mo><mspace></mspace></mrow></math></span> have been calculated based on experimental density <em>ρ</em>, speed of sound <em>u</em>, and refractive index <span><math><msub><mi>n</mi><mrow><mi>D</mi><mo>,</mo><mspace></mspace><mspace></mspace></mrow></msub></math></span> by an Anton Paar / DSA 5000/ densimeter and Anton Paar Abbemat / 500/ refractometer. The systems of diethylene glycol monoethyl ether (DEGEE) + 2-propanol, or + 2-butanol, or + 2-pentanol, or + 2-hexanol, or + 2-heptanol, were given at <em>T</em> = (298.15–318.15) in 10 K intervals at ambient pressure (81.5 kPa) have been investigated. Data was fitted by Redlich-Kister relation.<span><math><msubsup><mrow><mspace></mspace><mi>T</mi><mi>h</mi><mi>e</mi><mi>V</mi></mrow><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></math></span> is negative for + 2-propanol and positive sign for other systems observed. The Δ <span><math><msub><mi>K</mi><mi>s</mi></msub></math></span> is negative for all systems, except for + 2-heptanol system is positive. The <span><math><mrow><mi>Δ</mi><msub><mi>n</mi><mi>D</mi></msub></mrow></math></span> is negative for + 2-hexanol or + 2-heptanol systems and is positive for all the rest. The The intermolecular interactions and structure factors were discussed for the binary mixtures. In addition the Prigogine–Flory–Patterson theory (PFP) and Extended Real Associated Solutions (ERAS) models were used to correlate <span><math><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></math></span> data of binary mixtures. The fitting data for all systems reasonable consistency with experimental data for all the systems.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107392"},"PeriodicalIF":2.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314600","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":"Unveiling the intermolecular interactions in ethyl acetate + polyethylene glycol 200/300/400/600 binary mixtures by using densities, speeds of sound, excess properties and FTIR spectra at different temperatures","authors":"Nidhi,&nbsp;Anil Kumar Nain","doi":"10.1016/j.jct.2024.107391","DOIUrl":"10.1016/j.jct.2024.107391","url":null,"abstract":"<div><div>The intermolecular interactions in ethyl acetate + polyethylene glycols (PEG) mixtures were examined by means of the excess and partial molar properties and FTIR spectra. The measurements of density and speed of sound of ethyl acetate + polyethylene glycols (PEG 200, PEG 300, PEG 400 and PEG 600) binary mixtures have been carried out over whole composition range at temperature from 293.15  K to 323.15  K and pressure, p = 100  kPa. The <em>ρ</em> and <em>u</em> data have been used to calculate excess properties, <em>viz.</em>, excess molar volume, excess isentropic compressibility, excess intermolecular free length, excess speed of sound and excess molar isentropic compressibility. In addition, the partial molar volume/compressibility; excess partial molar volume/compressibility of the components over the entire composition range, and at infinite dilution have also been calculated. The variations in these properties with composition and temperature have been conversed in terms of existing intermolecular interactions in these mixtures. The ethyl acetate-PEG interactions in these mixtures follow the order: PEG 600 &gt; PEG 400 &gt; PEG 300 &gt; PEG 200. The speeds of sound were estimated theoretically by using the scaled particle theory and were compared with the experimental values. Furthermore, FT-IR spectra of pure ethyl acetate, PEG 200 and their equimolar mixture were also recorded and analysed to confirm the prevailing intermolecular interactions.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107391"},"PeriodicalIF":2.2,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328298","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 properties and refractive indices of butanol isomers + diethyl phthalate binary mixtures at T = (293.15, 303.15 and 313.15 K) and atmospheric pressure (0.082 MPa)","authors":"Omer El-Amin Ahmed Adam","doi":"10.1016/j.jct.2024.107383","DOIUrl":"10.1016/j.jct.2024.107383","url":null,"abstract":"<div><p>The density (<em>ρ</em>), and refractive index (n_D) of three binary mixtures containing 1-butanol, 2-butanol, and 2-methyl-2-propanol with diethyl phthalate (DEP) were studied over the whole range of composition at different temperatures from 293.15 to 313.15 K, and atmospheric pressure (0.082 MPa). Experimental data were used to calculate the excess molar volumes (<span><math><mrow><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></mrow></math></span>) and deviation in refractive indices (<span><math><mrow><mi>Δ</mi><msub><mi>n</mi><mi>D</mi></msub></mrow></math></span>). The experimental density values were used to calculate the partial molar volumes (<span><math><mrow><msub><mover><mrow><mi>V</mi></mrow><mrow><mo>¯</mo></mrow></mover><mrow><mi>m</mi><mo>,</mo><mi>i</mi></mrow></msub></mrow></math></span>), apparent molar volumes (<span><math><mrow><msub><mi>V</mi><mrow><mi>∅</mi><mo>,</mo><mi>i</mi></mrow></msub></mrow></math></span>), partial molar volumes at infinite dilution (<span><math><mrow><msubsup><mover><mrow><mi>V</mi></mrow><mrow><mo>¯</mo></mrow></mover><mrow><mi>m</mi><mo>,</mo><mi>i</mi></mrow><mi>∞</mi></msubsup></mrow></math></span>), and excess partial molar volumes (<span><math><mrow><msubsup><mover><mrow><mi>V</mi></mrow><mrow><mo>¯</mo></mrow></mover><mrow><mi>m</mi><mo>,</mo><mi>i</mi></mrow><mi>E</mi></msubsup></mrow></math></span>)<em>.</em> A Redlich-Kister type polynomial equation is used with the method of least-squares to set up a correlation between excess molar volumes and deviation in refractive indices, leading to the estimation of binary coefficients and standard errors. Theoretical refractive index values were calculated using seven relations, namely Arago–Biot (A–B), Dale–Gladstone (D–G), Lorentz–Lorenz (L–L), Heller (H), Weiner (W), Newton (Nw) and Eyring and John (E-J). This study examines how composition and temperature affect the variation of parameters in these mixtures, considering molecular interactions. Experimental data and results provide useful information for further thermodynamic studies of alcohol-ester mixtures.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107383"},"PeriodicalIF":2.2,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142229194","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}