Journal of Chemical Thermodynamics最新文献_第2页

Molecular interaction studies of Gamma-aminobutyric acid (GABA) in an aqueous medium at various temperatures: A comprehensive analysis using volumetric, thermoacoustic and DFT methods 水介质中γ-氨基丁酸（GABA）在不同温度下的分子相互作用研究：使用体积测量、热声学和 DFT 方法进行综合分析

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-20 DOI: 10.1016/j.jct.2024.107404

Ramesh Gandikota , T. Vishwam

{"title":"Molecular interaction studies of Gamma-aminobutyric acid (GABA) in an aqueous medium at various temperatures: A comprehensive analysis using volumetric, thermoacoustic and DFT methods","authors":"Ramesh Gandikota , T. Vishwam","doi":"10.1016/j.jct.2024.107404","DOIUrl":"10.1016/j.jct.2024.107404","url":null,"abstract":"<div><div>The interaction of Gamma-aminobutyric acid (GABA) in an aqueous medium at various concentrations (0.101–1.086) mol·kg−1 as a function of temperature is being studied using volumetric, viscosity and acoustic analysis. The calculation of apparent molar volume (<math><mrow><msub><mi>V</mi><mi>Φ</mi></msub></mrow></math>), partial molar volume (<math><mrow><msubsup><mi>V</mi><mrow><mi>∅</mi></mrow><mi>o</mi></msubsup></mrow></math>), apparent molar isentropic compression (<math><mrow><msub><mi>K</mi><mi>ϕ</mi></msub></mrow></math>) and partial molar isentropic compression (<math><mrow><msubsup><mi>K</mi><mrow><mi>ϕ</mi></mrow><mn>0</mn></msubsup></mrow></math>) of GABA in an aqueous medium has been done by measuring the densities and speed of the sound in the temperature range of 298.15–323.15 K. The thermo-acoustic parameters like adiabatic compressibility (<math><mrow><msub><mi>β</mi><mi>s</mi></msub></mrow></math>), acoustic impedance (<math><mrow><mi>Z</mi></mrow></math>), intermolecular free length (<math><mrow><msub><mi>L</mi><mi>f</mi></msub></mrow></math>), relative association (<math><mrow><mi>RA</mi></mrow></math>), relaxation time (<math><mrow><mi>τ</mi></mrow></math>), internal pressure (<math><mrow><msub><mi>π</mi><mi>i</mi></msub></mrow></math>), enthalpy (<math><mrow><mi>Δ</mi><mi>H</mi></mrow></math>), Gibbs free energy (<math><mrow><mi>Δ</mi><mi>G</mi></mrow></math>), and change in entropy (<math><mrow><mi>Δ</mi><mi>S</mi></mrow></math>) are also computed. The strength of the hydrogen bond interaction of GABA in an aqueous medium and its dipole moment are calculated using single-point energy calculations. These calculations employ IEFPCM and PCM solvation models using DFT/B3LYP and MP2 methods with the 6-311G++ (d, p) basis set. The outcomes are interpreted in terms of hydrogen bond interactions that exist in the mixture.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107404"},"PeriodicalIF":2.2,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533109","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}

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Enthalpy increment of PbBi12O19(s) and ϕ-Pb5Bi8O17(s) by drop calorimetry 通过滴入量热法测量 PbBi12O19(s)和 ϕ-Pb5Bi8O17(s) 的焓增量

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-19 DOI: 10.1016/j.jct.2024.107403

Chinmay Routray , C.V. Vishnu Vardhan , T. Muthu Ambika , Arun Kumar Panda , R. Mythili , Rajesh Ganesan

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Physicochemical investigations on molecular interactions of adenine with aqueous D-glucose/D-maltose solvent media at varying temperatures and compositions 不同温度和成分下腺嘌呤与 D-葡萄糖/麦芽糖水溶液溶剂介质分子相互作用的物理化学研究

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-18 DOI: 10.1016/j.jct.2024.107399

Asha Sharmhal , Richu , Himani Singh , Praveen Kumar Sharma , Ashwani Kumar , Ashish Kumar

{"title":"Physicochemical investigations on molecular interactions of adenine with aqueous D-glucose/D-maltose solvent media at varying temperatures and compositions","authors":"Asha Sharmhal , Richu , Himani Singh , Praveen Kumar Sharma , Ashwani Kumar , Ashish Kumar","doi":"10.1016/j.jct.2024.107399","DOIUrl":"10.1016/j.jct.2024.107399","url":null,"abstract":"<div><div>Adenine derivatives are used in pharmaceuticals, and carbohydrates like D-maltose and D-glucose which are often used as excipients or stabilizers in drug formulations. Studying their interactions can help in optimizing drug formulations for stability and effectiveness. Further, understanding their interactions, provide insights into flavor development, food stability, and potential applications in food technology. In this regard, we have analysed the physicochemical properties of adenine in aqueous saccharide solvent media which can contribute to various fields, including biochemistry, pharmaceuticals, catalysis, and material science, with use for both basic research and practical applications. So, in this research work, physicochemical properties of adenine have been investigated in aqueous and mixed aqueous (0.05, 0.10 and 0.15) mol kg−1 D-glucose/D-maltose solvent media at discrete temperatures (293.15–313.15) K and experimental pressure (0.1 MPa). The experimentally determined physical properties such as density, velocity of sound, and viscosity have been utilized for the estimation of several parameters such as apparent molar volume (Vϕ), limiting apparent molar volume (V0ϕ), hydration number (nH), limiting apparent molar expansivity (E0ϕ), Hepler’s constant (∂E0ϕ/∂T)P, apparent molar isentropic compression (Kϕ,s), limiting apparent molar isentropic compression (K0ϕ,s), viscosity B-coefficients, transfer parameters and thermodynamic parameters of viscous flow (Δμ01, Δμ02, TΔS02 and ΔH02). Further, the Co-sphere overlap model has been employed for the analysis of varied probable interactions operating in the prepared systems. The obtained results signify that in all solution systems, the solute–solvent interactions are advancing with rising temperature and concentrations of saccharides. Also, the structure breaking tendency of adenine has been investigated via inference of Hepler’s constant data and positive values of dB/dT data for all the investigated systems. Moreover, the deduced apparent specific volume data evidently specify that adenine has sweet taste in water and different concentrations of chosen saccharides.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107399"},"PeriodicalIF":2.2,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533615","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}

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Thermal and sublimation properties of cardiovascular drugs sotalol and ivabradine hydrochlorides 心血管药物索他洛尔和伊伐布雷定盐酸盐的热和升华特性

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-16 DOI: 10.1016/j.jct.2024.107400

Svetlana Blokhina, Marina Ol’khovich, Angelica Sharapova

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Characterization of complexation of uracil with peptides through its volumetric properties in buffer saline solution at different temperatures 通过不同温度下缓冲盐溶液中尿嘧啶的体积特性分析尿嘧啶与肽的复合物特性

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-13 DOI: 10.1016/j.jct.2024.107402

Vladimir P. Barannikov, Elena Yu Tyunina, Galina N. Tarasova

{"title":"Characterization of complexation of uracil with peptides through its volumetric properties in buffer saline solution at different temperatures","authors":"Vladimir P. Barannikov, Elena Yu Tyunina, Galina N. Tarasova","doi":"10.1016/j.jct.2024.107402","DOIUrl":"10.1016/j.jct.2024.107402","url":null,"abstract":"<div><div>Densities of mixtures of uracil (Ura) with glycyl-glycine (GlyGly) and glycyl-phenylalanine (GlyPhe) in a buffered saline (pH 7.4) were measured at T=(288.15, 293.15, 298.15, 303.15, 308.15 and 313.15) K using the density meter DMA 5000 M (Anton Paar). The apparent molar volumes, limiting apparent molar volumes at infinite dilution and their derivatives with respect to temperature have been evaluated. Interactions of uracil (Ura) with glycylpeptides (GlyGly, GlyPhe, GlyTyr, GlyGlu) were studied with using review volumetric properties obtained early for Ura in GlyTyr and GlyGlu buffered solutions. The effect of concentration, ionic state and hydrophobicity of reagents on the Ura volume properties were discussed. The results indicate the complex formation between Ura and glycylpeptides with 1:1 stoichiometry. It was shown that the complexation of uracil with the glycylpeptides is accompanied by the positive changes of molar volume of Ura. The positive values of Hepler parameter indicate an increase in the ordering of the solvent in the environment of uracil with the addition of peptides. Uracil acts as a structure maker and its structure-making ability increases in series: Ura < GlyPhe < GlyGly < GlyGlu < GlyTyr.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107402"},"PeriodicalIF":2.2,"publicationDate":"2024-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142446634","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}

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Different States of water in α-Cyclodextrin hydrates α-环糊精水合物中水的不同状态

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-12 DOI: 10.1016/j.jct.2024.107401

L.N. Zelenina , T.P. Chusova , A.V. Isakov , T.V. Rodionova , A.Yu. Manakov , S.Yu. Lyrshchikov

{"title":"Different States of water in α-Cyclodextrin hydrates","authors":"L.N. Zelenina , T.P. Chusova , A.V. Isakov , T.V. Rodionova , A.Yu. Manakov , 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 α-CD·nH2O 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 ≤ n ≤ 6.0).</div><div>The data obtained indicate the presence of water molecules with different volatility in α-CD·nH2O 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 n in α-CD·nH2O have been obtained. The analytical expressions for the lnp – 1/T 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 α-CD framework. The values obtained are differed from the values for “internal” water given in our previous study. The phase transition in α-CD·nH2O 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}

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Thermal conductivity measurements of liquid ethane and ethane + propane binary mixtures 液态乙烷和乙烷+丙烷二元混合物的导热性测量结果

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Journal of Chemical Thermodynamics Pub Date : 2024-10-04 DOI: 10.1016/j.jct.2024.107398

Xiufang Zhao , Xiongwei Wang , Xian Wang , Xueqiang Dong , Maoqiong Gong

{"title":"Thermal conductivity measurements of liquid ethane and ethane + propane binary mixtures","authors":"Xiufang Zhao , Xiongwei Wang , Xian Wang , Xueqiang Dong , 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 < 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 < 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}

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Liquid-Liquid equilibrium Behavior and intermolecular interactions of Levulinic acid and water with isopropyl ether and methyl Tert-Butyl ether 乙酰丙酸和水与异丙醚和甲基叔丁基醚的液液平衡行为及分子间相互作用

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-10-03 DOI: 10.1016/j.jct.2024.107397

Dongmei Xu , Hailin Sun , Nan An , Jun Gao , Lianzheng Zhang , Yixin Ma , Yinglong Wang

{"title":"Liquid-Liquid equilibrium Behavior and intermolecular interactions of Levulinic acid and water with isopropyl ether and methyl Tert-Butyl ether","authors":"Dongmei Xu , Hailin Sun , Nan An , Jun Gao , Lianzheng Zhang , Yixin Ma , 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 tert-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 RMSD 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}

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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 基于 VLE 测量以及 CP-PC-SAFT 和 mg-SAFT 状态方程建模的丙烷 + 邻甲苯胺二元体系在纯溶剂临界点附近的部分摩尔和微观结构特性

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Journal of Chemical Thermodynamics Pub Date : 2024-09-28 DOI: 10.1016/j.jct.2024.107395

Ilnar Sh. Khabriev , Vener F. Khairutdinov , Talgat R. Akhmetzyanov , Gabitov I. Radifovich , Ilya Polishuk , Ilmutdin M. Abdulagatov

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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 深入了解由醚官能化离子液体和 1,4-丁内酯或碳酸丙烯酯组成的二元混合物的内部相互作用行为和热力学性质

IF 2.2 3区工程技术

Journal of Chemical Thermodynamics Pub Date : 2024-09-26 DOI: 10.1016/j.jct.2024.107394

Chengmiao Ma , Xinyi Ge , Xinyuan Zhang , Zhenhai Zhong , Jian Wang , Ying Wei , Qingguo Zhang

{"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 , Xinyi Ge , Xinyuan Zhang , Zhenhai Zhong , Jian Wang , Ying Wei , 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 (VE) 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}

引用次数: 0