Journal of Chemical Thermodynamics最新文献

{"title":"Solubility study of several polyphenolic compounds in pure and binary solvents","authors":"Iván Montenegro,&nbsp;Begoña González,&nbsp;Ángeles Domínguez,&nbsp;Elena Gómez","doi":"10.1016/j.jct.2024.107434","DOIUrl":"10.1016/j.jct.2024.107434","url":null,"abstract":"<div><div>In recent years, there has been great interest in exploring the recovery of polyphenols from natural resources. However, in studies that address this topic, results present high recovery yield but low selectivity in the extraction of these compounds. This work seeks to improve the selectivity of these processes by an appropriate selection of the solvents. To achieve this objective, the solubility of five polyphenolic compounds: <em>trans</em>-piceid, myricetin, quercetin, kaempferol and <em>trans</em>-resveratrol in pure methanol, ethyl acetate, <em>n</em>-propyl acetate, and butyl acetate were determined at <em>T</em> = 298.15 K at 0.1 MPa, as well as the solubility of quercetin and <em>trans</em>-piceid in three binary solvent mixtures (methanol + ethyl acetate, methanol + <em>n</em>-propyl acetate and methanol + butyl acetate). Experimental results for ternary systems were correlated with the combined nearly ideal binary solvent/Redlich-Kister (CNIBS/R-K) equation.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"203 ","pages":"Article 107434"},"PeriodicalIF":2.2,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143100480","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":"Heat capacity and thermodynamic functions of rare earth Oxyfluorides, REOF","authors":"Alexis Gibson ,&nbsp;Shuhao Yang ,&nbsp;Richard E. Riman ,&nbsp;Alexandra Navrotsky ,&nbsp;Brian F. Woodfield","doi":"10.1016/j.jct.2024.107432","DOIUrl":"10.1016/j.jct.2024.107432","url":null,"abstract":"<div><div>This study investigates the heat capacity and thermodynamic properties of rare earth oxyfluorides (REOF), focusing on NdOF, YOF, and YbOF-monoclinic. To increase our understanding of their physical properties and stability, we measured the heat capacities of these REOF materials over a temperature range of 1.8 to 300 K. Our results reveal several Schottky anomalies at low temperatures due to interactions involving rare earth nuclei with nonzero magnetic moments and electronic contributions. We fitted the experimental data using theoretical models to derive standard entropy, enthalpy, and Gibbs energy. These values were combined with literature values to calculate Gibbs energies of formation from the elements and the fluorides and oxides at selected temperatures. At 298.15 K, the Gibbs energy of formation relative to oxides and fluorides was calculated to be −26.717 kJ·mol⁻¹, −12.394 kJ·mol⁻¹, and −11.011 kJ·mol⁻¹for NdOF, YOF, and YbOF-mon, respectively. The Gibbs energy of formation of REOF relative to the elements at 298.15 K was calculated to be −1143.889 kJ·mol⁻¹, −1191.304 kJ·mol⁻¹, and −1115.430 kJ·mol⁻¹ for NdOF, YOF, and YbOF-mon, respectively. The results confirm the stability of these three REOF compounds, underlining their potential for diverse technological applications.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107432"},"PeriodicalIF":2.2,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubility, correlation, Hansen solubility parameter and thermodynamic properties of 2-naphthoxyacetic acid in three binary mixed solvents","authors":"Shikuo Li ,&nbsp;Shidong Li ,&nbsp;Yixin Liu ,&nbsp;Huimin Li ,&nbsp;Haowei Yuan ,&nbsp;Zidan Cao ,&nbsp;Weihua Zou ,&nbsp;Yu Li ,&nbsp;Tao Li ,&nbsp;Baozeng Ren","doi":"10.1016/j.jct.2024.107433","DOIUrl":"10.1016/j.jct.2024.107433","url":null,"abstract":"<div><div>The solubility of 2-naphthoxyacetic acid in methanol + water, ethanol + water, and n-propanol + water was determined by static method over the temperature range of 278.15–323.15 K and atmospheric pressure. The experimental results demonstrated that the solubility of 2-Naphthoxyacetic Acid (BNOA) in three binary mixed solvents increased with the rise in the mass fraction of the alcoholic solvents at constant temperature. Additionally, the solubility of BNOA in the identified binary solvents demonstrated a positive correlation with temperature throughout the temperature range studied. Three mathematical models: including the modified Apelblat equation, NRTL model, the Ma model, were employed to fit the experimental solubility data. The results suggest that the modified Apelblat model exhibited the most favorable correlation. The solubility of BNOA in the studied solvents was discussed using the Hansen Solubility Parameters (HSPs), providing a reasonable explanation for the solubility of BNOA in three binary solvents. Using molecular dynamic (MD) simulation to obtain the radial distribution function (RDF) and analyzing the intermolecular interactions between solutes and binary mixed solvents, the findings indicated that the interactions between the solute and solvent, as well as between the solvent and solvent, exerted a considerable influence on the dissolution behavior of BNOA in the binary mixture. Based on the van’t Hoff equation, the apparent thermodynamic parameters (<span><math><mrow><msub><mi>Δ</mi><mrow><mi>sol</mi></mrow></msub><msup><mrow><mi>G</mi></mrow><mi>o</mi></msup></mrow></math></span>, <span><math><mrow><msub><mi>Δ</mi><mrow><mi>sol</mi></mrow></msub><msup><mrow><mi>H</mi></mrow><mi>o</mi></msup></mrow></math></span>, <span><math><mrow><msub><mi>Δ</mi><mrow><mi>sol</mi></mrow></msub><msup><mrow><mi>S</mi></mrow><mi>o</mi></msup></mrow></math></span>, <span><math><msub><mi>ζ</mi><mi>H</mi></msub></math></span> and <span><math><msub><mi>ζ</mi><mrow><mi>TS</mi></mrow></msub></math></span>) of the dissolution process were calculated, and the results showed that the dissolution process of BNOA in the studied mixed solvent was an endothermic and entropy increasing process, with enthalpy contribution greater than entropy contribution during the dissolution process.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"204 ","pages":"Article 107433"},"PeriodicalIF":2.2,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143182573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubility measurement, correlation, thermodynamic properties, and solvent effect of metronidazole in seven pure solvents and two binary solvent systems","authors":"Guobang Yu ,&nbsp;Cuihong Chen ,&nbsp;Yuze Xie,&nbsp;Wenyu Yuan,&nbsp;Yang Zhang,&nbsp;Jiajun Chen","doi":"10.1016/j.jct.2024.107430","DOIUrl":"10.1016/j.jct.2024.107430","url":null,"abstract":"<div><div>Solubility and thermodynamic properties of metronidazole (MET) in different solvents are important for the separation and optimization of particle shape in crystallization processes. In this study, the solubility of MET in 7 mono-solvents (methanol, ethanol, i-propanol, n-butanol, ethyl acetate, chloroform, water) and 2 binary solvent systems (methanol + water, and ethanol + water) was determined by using gravimetric method within the temperature range from 293.15 to 327.35 K under atmospheric pressure. The sequence of mole fraction solubility of MET in the studied mono-solvent is methanol &gt; n-butanol &gt; ethanol &gt; i-propanol &gt; ethyl acetate &gt; chloroform &gt; water, and the solubility increases monotonically with increasing temperature. For 2 binary solvent systems, the solubilities increased with increasing temperature for fixed solvent compositions, but for situation of fixed temperature, and the solubilities would reach a maximum value for mole fraction of methanol in methanol + water is 0.6999 and for mole fraction of ethanol is 0.5994. The model calibration of the solubility data in 7 mono-solvents were investigated using the modified Apelblat equation, λh equation, non-random two-liquid (NRTL) model and Wilson model, and the solubility data of MET in methanol + water and ethanol + water were also modeled using van’t Hoff-Jouyban Acree model, modified Apelblat-Jouyban-Acree equation except for these five thermodynamic models used for 7 mono-solvents. The relative average deviations for the experimental solubility data and corresponding prediction values were calculated to report the accuracy of each model. The thermodynamics of mixing for the dissolution of MET were studied using the Wilson model, and the dissolution process was endothermic and entropy driven in 7 mono-solvents and 2 binary solvent systems studied. The difference in solubility of MET between mono-solvents was investigated using the Hansen Solubility Parameters (HSPs) method, it was found that MET is insoluble in water and soluble in alcohols based on the calculated Δ<em>δ</em>_t values of solutes and solvents. The cohesive energy of the solvent was analyzed as the greatest influence on the solubility of MET using the calibrated model parameters of KAT-LSER model.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"203 ","pages":"Article 107430"},"PeriodicalIF":2.2,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143100479","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":"Density for M−2−HEAA + 2-HEAA and HEAPe + 2-HEAA binary mixtures and pure compounds at high pressure","authors":"Francisco M.T. Pereira Filho ,&nbsp;Lucas H.G. de Medeiros ,&nbsp;Lorena M. Alexandre e Silva ,&nbsp;Kirley M. Canuto ,&nbsp;Filipe X. Feitosa ,&nbsp;Hosiberto B. de Sant’Ana","doi":"10.1016/j.jct.2024.107429","DOIUrl":"10.1016/j.jct.2024.107429","url":null,"abstract":"<div><div>In this work, the effects of cations and anions on the density of pure compounds N-methyl-2-hydroxyethylammonium acetate [m-2-HEAA], 2-hydroxyethylammonium acetate [2-HEAA], and 2-hydroxyethylammonium pentanoate [HEAPe], as well as their mixtures following mixtures [m-2-HEAA] + [2-HEAA] and [HEAPe] + [2-HEAA], were determined. These measurements were conducted at pressures up to 100.0 MPa and within a temperature range of T = (298.15 to 373.15) K using the vibrating tube method. A Tammann-Tait equation correlated the experimental density data with an average absolute relative deviation (<span><math><mrow><mo>%</mo><mi>A</mi><mi>A</mi><mi>R</mi><mi>D</mi></mrow></math></span>) less than 0.065 %. From this Tammann-Tait equation, the following derivative properties were determined for pure compounds: isothermal compressibility (<span><math><mrow><msub><mi>κ</mi><mi>T</mi></msub></mrow></math></span>), isobaric expansivity (<span><math><mrow><msub><mi>α</mi><mi>p</mi></msub></mrow></math></span>), thermal pressure coefficient (<span><math><mrow><msub><mi>γ</mi><mi>V</mi></msub></mrow></math></span>)_, and internal pressure (<span><math><mrow><msub><mi>P</mi><mi>i</mi></msub></mrow></math></span>). For the binary mixtures, excess molar volume (<em>V^E</em>) was determined. These data showed that N-methyl-2-hydroxyethylammonium anion impacts more than pentanoate cation when compared to their effect on the ILs packing efficiency. Furthermore, density data was estimated using Paduszynski and Domanska, Lazzus, and Evangelista et al. group contributing methods.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"203 ","pages":"Article 107429"},"PeriodicalIF":2.2,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143100795","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":"Molecular interactions in binary mixtures of n-alkylmethylimidazolium trifluoromethanesulfonate + methanol: Thermophysical and density functional theory studies","authors":"Naushad Anwar ,&nbsp;Mohammad Jane Alam ,&nbsp;Shabbir Ahmad ,&nbsp;Abdullah Alarifi ,&nbsp;Mohd Afzal","doi":"10.1016/j.jct.2024.107425","DOIUrl":"10.1016/j.jct.2024.107425","url":null,"abstract":"<div><div>Investigations on the thermophysical properties of ionic liquids (ILs) with molecular organic solvent has been performed at temperature ranges 298.15–323.15 <em>K</em> with an interval of 5 <em>K</em> and 0.1 MPa pressure as functions of mole fraction (<span><math><mrow><msub><mi>x</mi><mn>1</mn></msub><mrow><mo>)</mo></mrow></mrow></math></span> of ILs. We have experimentally measured densities (<em>ρ</em>), speeds of sound (<em>u</em>) and viscosities (<em>η</em>) of pure components and the binary mixtures of 1-butyl-/1-ethyl-3-methylimidazolium trifluoromethanesulfonate {[BMIM]/[EMIM][CF₃SO₃]} with methanol (MeOH) at studied temperatures and pressure using a high-precision vibrating tube densitometer and an automated falling ball microviscometer. Using <em>ρ</em>, <em>u</em> and <em>η</em>, the excess molar volumes <span><math><mrow><mo>(</mo><msup><mrow><mi>V</mi></mrow><mi>E</mi></msup></mrow></math></span>), excess molar isentropic compressibilities (<span><math><msubsup><mi>K</mi><mrow><mi>s</mi><mo>,</mo><mi>m</mi></mrow><mi>E</mi></msubsup></math></span>) and deviations in viscosities (<em>Δη</em>) have been evaluated and correlated it with extended form of Redlich-Kister polynomial equation. We have found the experimental and correlated values of excess/deviations parameters are good agreements to each other. Interactions between the atoms/molecules of ILs-solvents are well discussed in terms of possible forces of attractions occurred. Density Functional Theory (DFT) were performed to show the possible interactions between the ion-pair of ILs <span><math><mrow><mo>(</mo><msup><mrow><mfenced><mrow><mi>B</mi><mi>M</mi><mi>I</mi><mi>M</mi></mrow></mfenced></mrow><mo>+</mo></msup></mrow></math></span>/<span><math><msup><mrow><mfenced><mrow><mi>E</mi><mi>M</mi><mi>I</mi><mi>M</mi></mrow></mfenced></mrow><mo>+</mo></msup></math></span> and <span><math><mrow><msup><mrow><mfenced><mrow><msub><mrow><mi>CF</mi></mrow><mn>3</mn></msub><msub><mrow><mi>SO</mi></mrow><mn>3</mn></msub></mrow></mfenced></mrow><mo>-</mo></msup><mrow><mo>)</mo></mrow></mrow></math></span> and ILs-solvent components, revealing interactions at the D3-B3LYP/6–311++G(d,p) level of theory. Moreover, various molecular properties were obtained are well discussed at the same level of theory. Thereafter, the natural bond orbital (NBO) analyses were performed to see all the interactions between donor–acceptor atoms at molecular level.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107425"},"PeriodicalIF":2.2,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Corrigendum to “Equilibrium solubility and thermodynamic study of daminozide in twelve neat solvents from (283.15 to 323.15) K” [J. Chem. Thermodyn. 189 (2024) 107202]","authors":"Pengshuai Zhang ,&nbsp;Jixiu Deng ,&nbsp;Xiaoyu Jiang ,&nbsp;Liang Xu ,&nbsp;Yu Huang ,&nbsp;Han Sun ,&nbsp;Mi Gao ,&nbsp;Xianghan Wang ,&nbsp;Yulong Zhou ,&nbsp;Kangning Fan ,&nbsp;Lu Zhang ,&nbsp;Shuoye Yang","doi":"10.1016/j.jct.2024.107428","DOIUrl":"10.1016/j.jct.2024.107428","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107428"},"PeriodicalIF":2.2,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149630","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":"Measurement and mathematical correlation of the solubility of urea in polar protic solvents","authors":"Nurshahzanani Shahrir ,&nbsp;Siti Nurul’ain Yusop ,&nbsp;Nornizar Anuar ,&nbsp;Hamizah Mohd Zaki","doi":"10.1016/j.jct.2024.107427","DOIUrl":"10.1016/j.jct.2024.107427","url":null,"abstract":"<div><div>The accurate determination of the solubility of an active pharmaceutical ingredient in a solvent is essential for the design and development of the purification process. The solubility of urea in nine polar protic solvents (water, methanol, ethanol, 1-propanol, isopropanol, 1-butanol, isobutanol, 1-pentanol and isopentanol) was measured by dried gravimetric method from 20-70 °C (293.15–343.15 K). The solubility of urea in selected solvents was found to increases with temperature. The solubility of urea was highest in water and lowest in pentanol. The mole fraction (<em>x</em>) solubility of urea was correlated with the modified Apelblat equation and λh equation. The maximum relative average radiation (RAD) and root-mean-square deviation (RMSD) predicted were 0.0021 (Apelblat) and 0.0011 (λh), respectively. The maximum values of RMSD were 3.57 × 10⁻⁸ (Apelblat) and 0.6160 × 10⁻⁸ (λh), respectively. The λh equation showed a better fit with experimental values for the solubility of urea. The RAD and RMSD values were smaller in all selected solvents, ranging from −0.0006 to 0.0011 and 0.0003 × 10⁻⁸ to 0.6160 × 10⁻⁸, respectively. The thermodynamic energy properties of the solution were calculated using the van ’t Hoff equation. The obtained values of ΔH, ΔS and ΔG were found to be positive, indicating that the dissolution process was an endothermic, entropy-driven and non-spontaneous process. Water exhibited the most favourable thermodynamics for urea dissolution, likely due to stronger interactions arising from its higher polarity and linear structure compared to the alcoholic solvents. The solubility data, solubility model and thermodynamic parameters of urea are of great significance to the application of industrial urea production and crystallisation.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107427"},"PeriodicalIF":2.2,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149314","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 analysis of Fe-Al-O system using Redlich-Kister (R-K) polynomial and Wagner’s Taylor series expansion","authors":"Mir Ishfaq,&nbsp;Manish M. Pande","doi":"10.1016/j.jct.2024.107415","DOIUrl":"10.1016/j.jct.2024.107415","url":null,"abstract":"<div><div>Solution behaviour can be described by determining the activity coefficients of its components. The decrease or increase of an activity depends on attractive or repulsive interactions between atoms/molecules in the solution. In the present work, activity coefficients (Al, O, Fe) and excess molar free energy of a ternary system (Fe-Al-O) have been calculated by employing quadratic and cubic formalisms using the compositional data obtained through Al-O equilibrium experiments in liquid iron. These activity coefficients have been compared with the experimentally (EMF) measured values reported in the literature by several researchers. The activity coefficients estimated using cubic formalism showed a good agreement with experimentally measured values. Drawing analogy with the steelmaking process, the activity coefficients were re-calculated for Fe-Al binary system, considering that the concentration of oxygen becomes insignificant in high Al steels, using two different approaches (a) R-K polynomial of the 3rd order and (b) Wagner’s Taylor series expansion truncated at the 3rd order along with Gibbs-Duhem equation. The activity coefficients and excess molar free energy were found to be nearly same across all the aluminium concentration range using both these approaches. Finally, it can be concluded that Fe-Al-O ternary may well be treated as a Fe-Al binary system, beyond a deoxidation range (above 0.07 wt% Al), as the activity coefficients of Fe and Al were nearly the same, in both binary and ternary considerations.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107415"},"PeriodicalIF":2.2,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150253","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":"Density, viscosity, ultrasonic and thermoacoustic studies of aqueous nicotinamide (Vitamin B3) binary mixtures: Temperature dependence","authors":"R. Subbarao ,&nbsp;T. Vishwam","doi":"10.1016/j.jct.2024.107424","DOIUrl":"10.1016/j.jct.2024.107424","url":null,"abstract":"<div><div>The density (<span><math><mi>ρ</mi></math></span>) and ultrasonic velocity (<span><math><mi>u</mi></math></span>) measurements were performed for nicotinamide (Vitamin B₃) in a water medium with various concentrations (0.101 to 1.111) mol·kg⁻¹ in the temperatures range of 298.15 K to 323.15 K. Experimental data is used to estimate volumetric parameters such as apparent molar volume (<span><math><msub><mi>V</mi><mi>Φ</mi></msub></math></span>), partial molar volume (<span><math><msubsup><mi>V</mi><mrow><mi>∅</mi></mrow><mi>o</mi></msubsup></math></span>), thermoacoustic parameters like adiabatic compressibility (<span><math><mi>β</mi></math></span>), acoustic impedance (<span><math><mi>Z</mi></math></span>), intermolecular free length (<span><math><msub><mi>L</mi><mi>f</mi></msub></math></span>), ultrasonic attenuation (<span><math><mfrac><mi>α</mi><msup><mrow><mi>f</mi></mrow><mn>2</mn></msup></mfrac></math></span>), relative association (<em>RA</em>), relaxation time (<span><math><mi>τ</mi></math></span>), and internal pressure (<span><math><msub><mi>π</mi><mi>i</mi></msub></math></span>). In addition, thermodynamic parameters such as Gibbs free energy (<span><math><mrow><mi>Δ</mi><mi>G</mi></mrow></math></span>), Enthalpy (<span><math><mrow><mi>Δ</mi><mi>H</mi></mrow></math></span>), and Entropy <em>(</em><span><math><mrow><mi>Δ</mi><mi>S</mi></mrow></math></span>) are also evaluated to interpret the molecular interaction in the medium. The single-point energy calculation is also determined in a gaseous state and an aqueous medium using the IEFPCM model at HF, DFT/B3LYP, and MP2 methods using 6-311G ++(d,p) basis set to estimate the strength of the hydrogen bond. The results are interpreted in terms of structure-making or structure-breaking effects of drug molecules in the mixtures.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"202 ","pages":"Article 107424"},"PeriodicalIF":2.2,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143149628","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}