Journal of Chemical Thermodynamics最新文献

{"title":"Influence of water on the properties of hydrophobic deep eutectic solvent","authors":"Qiang Zheng,&nbsp;Fuxin Yang,&nbsp;Houzhang Tan,&nbsp;Xiaopo Wang","doi":"10.1016/j.jct.2024.107306","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107306","url":null,"abstract":"<div><p>Deep eutectic solvent (DES) shows excellent absorption performance in the field of CO₂ capture. It is considered as a new green absorption solvent to replace monoethanolamine. In the industry, the presence of water not only affects the structural stability of the solvent, but also affects its thermophysical properties. In this work, three kinds of hydrophobic DES were prepared. Based on the study of their structural characteristics and thermal stability, the density and viscosity of DES with water mixture were measured in the temperature range of 298.15 ∼ 338.15 K at atmospheric pressure. It was demonstrated that the trace water did not destroy the structure of DES, but it formed hydrogen bonds with DES. The increase water destroyed the structure of DES and formed hydrogen bonds with hydrogen bond donor (HBD) and hydrogen bond acceptor (HBA), respectively. Moreover, the hard sphere model was applied to study the viscosity, and after introducing the binary interaction parameter, the average absolute relative deviation of the mixture reduced to 4.4 ∼ 7.7 %.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"195 ","pages":"Article 107306"},"PeriodicalIF":2.6,"publicationDate":"2024-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140649888","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":"Insights into solid–liquid equilibrium behavior of 2′,4′-Dichloro-5′-fluoroacetophenone","authors":"Shijie Xu ,&nbsp;Baifu Liu ,&nbsp;Jiaqi Li ,&nbsp;Xuxin Zhu ,&nbsp;Yanfei Wang","doi":"10.1016/j.jct.2024.107304","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107304","url":null,"abstract":"<div><p>2′,4′-Dichloro-5′-fluoroacetophenone is a key intermediate in the preparation of ciprofloxacin hydrochloride, a broad-spectrum quinolone antibacterial drug. Wherein, crystallization and solid–liquid equilibrium thermodynamics play an irreplaceable role in the separation and purification of 2′,4′-Dichloro-5′-fluoroacetophenone. Therefore, in this work, the solubility of 2′,4′-Dichloro-5′-fluoroacetophenone was measured by dynamic method in eight different solvents and range from 273.15 K to 288.15 K. The results showed that the solubility of 2′,4′-Dichloro-5′-fluoroacetophenone increased with increasing temperature. Further analysis showed that the solubility of 2′,4′-Dichloro-5′-fluoroacetophenone increased with increasing carbon chain length in ester solvents. Single crystals of 2′,4′-Dichloro-5′-fluoroacetophenone were successfully prepared and the result reveals that the Cl⋯H, O⋯H, and F⋯H interactions dominated the packing and long-range order of the crystals. Then, different thermodynamic models were employed to describe the thermodynamic behavior of 2′,4′-Dichloro-5′-fluoroacetophenone. The calculated ARD% and RMSD values show that the correlation results are in good agreement with the experimental data, and the Van’t Hoff equation has the best regression performance. Finally, it is interesting to find that the contribution of entropy and enthalpy change to dissolution of 2′,4′-Dichloro-5′-fluoroacetophenone tends to be equal with increasing temperature.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"196 ","pages":"Article 107304"},"PeriodicalIF":2.6,"publicationDate":"2024-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140555235","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":"An experimental thermochemical study of arylguanidines","authors":"Luisa E. Lagunas-Pérez,&nbsp;E. Adriana Camarillo,&nbsp;Juan Rodríguez-Santiago,&nbsp;Fernando Ramos,&nbsp;Henoc Flores","doi":"10.1016/j.jct.2024.107303","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107303","url":null,"abstract":"<div><p>In the present work some thermochemical properties of 1,3-diphenylguanidine and 1,3-di-<em>o</em>-tolylguanidine were determined experimentally. To achieve this goal, differential scanning calorimetry was used to obtain purities, temperatures of fusion, enthalpies of fusion, entropies of fusion and heat capacities of the crystal phase as a function of temperature. Using thermogravimetry, the loss rate mass was measured for the crystal phase, and by applying the Langmuir equation the vapor pressure was estimated as a function of temperature, the enthalpy of sublimation was calculated by means of the Clausius-Clapeyron equation. Additionally, the entropy of sublimation and the Gibbs energy of sublimation were derived. With combustion calorimetry in a static bomb, the massic combustion energy was obtained and the standard molar enthalpy of formation in the crystal phase was determined. By combining the enthalpy of formation in the crystal phase and the enthalpy of sublimation, the standard molar enthalpy of formation in the gaseous phase was obtained for two arylguanidines. With the experimental data, the energetic effect due to the presence of two methyl groups in 1,3-di-<em>o</em>-diphenylguanidine was analyzed.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"196 ","pages":"Article 107303"},"PeriodicalIF":2.6,"publicationDate":"2024-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140555236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of the intermolecular interaction in hydrophobic deep eutectic solvent of (2-n-octyl-4-isothiazolin-3-one + 1-decanol) from the density, viscosity, thermodynamic, spectroscopic and quantum chemical calculations","authors":"Yan Yang ,&nbsp;Junxiong Zhao ,&nbsp;Ruzhen Zhao ,&nbsp;Hao Lin ,&nbsp;Shengchao Xu ,&nbsp;Ying Zhou","doi":"10.1016/j.jct.2024.107302","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107302","url":null,"abstract":"<div><p>Hydrophobic deep eutectic solvents (HDESs) are considered as green solvents and have been developed rapidly in recent years, which are widely used in diverse applications. In this study, we introduce a binary system composed of 2-n-octyl-4-isothiazolin-3-one (OIT) as a novel hydrogen bond acceptor (HBA) and 1-decanol as a hydrogen bond donor (HBD) under atmospheric pressure. The fundamental physicochemical properties, including density and dynamic viscosity, of the binary systems with various mole ratios were measured at temperatures of 293.15 K, 303.15 K, 313.15 K, 323.15 K, and 333.15 K. The excess molar volume (<span><math><mrow><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></mrow></math></span>), viscosity deviation (<span><math><mrow><mi>Δ</mi><mi>η</mi></mrow></math></span>) and excess Gibbs free energy (<span><math><mrow><msup><mrow><mi>Δ</mi><mi>G</mi></mrow><mrow><mrow><mo>∗</mo></mrow><mi>E</mi></mrow></msup></mrow></math></span>) for activation of viscous flow were calculated and fitted according to the Redlich-Kister type polynomial equation. Furthermore, the spectral analysis (FTIR, UV–vis and ¹H NMR) confirmed the presence of intermolecular hydrogen bonding in the binary systems. In addition, quantum chemical calculations revealed that there may be multiple modes of hydrogen bond formation between OIT molecule and 1-decanol molecule. However, selecting the most energetically favorable point, the most prominent hydrogen bond was found to be between the amide O atom of OIT and the hydroxyl H atom of 1-decanol.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"195 ","pages":"Article 107302"},"PeriodicalIF":2.6,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140350225","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":"Alkyl chain length effect on experimental density of three iodide anion-based ionic liquid at high-pressure and application of four group contribution estimation methods for ionic liquids density","authors":"Lucas Henrique Gomes de Medeiros ,&nbsp;Maxwell Risseli Laurentino da Silva ,&nbsp;Filipe Xavier Feitosa ,&nbsp;Jean-Luc Daridon ,&nbsp;Hosiberto Batista de Sant'Ana","doi":"10.1016/j.jct.2024.107294","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107294","url":null,"abstract":"<div><p>Ionic liquids (ILs) constitute a captivating class of materials that has garnered significant attention from research and industrial applications, being recognized as promising substitutes for organic solvents in industrial processes. Consequently, comprehensive experimental physicochemical characterization, explicitly focusing on density data complemented by computational tools, is imperative. In pursuit of this objective, the present study explores the density behavior, both experimentally and computationally, of three iodide-based ionic liquids under high-pressure and high-temperature (HPHT) conditions. Here, it was studied the alkyl chain impact on density for 1-propyl-3-methylimidazolium iodide ([C₃C₁Im][I]), 1-butyl-3-methylimidazolium iodide ([C₄C₁Im][I]), and 1-hexyl-3-methylimidazolium iodide ([C₆C₁Im][I]) ILs. The vibrating tube method was utilized to determine the density over a range of pressure (<em>P</em> = 0.20 to 100.00 MPa) and temperature (<em>T</em> = 298.15 to 398.15 K). The density of the ionic liquids (ILs) was found to be influenced by the length of the cation alkyl chain, exhibiting the following sequence of increasing density: [C₆C₁Im][I] &lt; [C₄C₁Im][I] &lt; [C₃C₁Im][I]. Tammann-Tait equation was used to correlate experimental density data, resulting in 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 0.008 % for [C₆C₁Im][I] and [C₄C₁Im][I], and less than 0.025 % for [C₃C₁Im][I]. The ILs density values were used to determine the isothermal compressibility (<span><math><mrow><msub><mi>κ</mi><mi>T</mi></msub></mrow></math></span>), the isobaric expansivity (<span><math><mrow><msub><mi>α</mi><mi>p</mi></msub></mrow></math></span>), the thermal pressure coefficient (<span><math><mrow><msub><mi>γ</mi><mi>v</mi></msub></mrow></math></span>)_, and the internal pressure (<span><math><mrow><msub><mi>P</mi><mi>i</mi></msub></mrow></math></span>). These results revealed the structural impact of the alkyl chain on packing efficiency and its relationship with its physicochemical properties. Furthermore, ionic liquid density was estimated by using four group contribution estimation methods. Among these methods, the one proposed by Paduszynski and Domanska provided the best density estimative with a maximum <span><math><mrow><mo>%</mo><mi>A</mi><mi>A</mi><mi>R</mi><mi>D</mi></mrow></math></span> of 1.09 %.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"195 ","pages":"Article 107294"},"PeriodicalIF":2.6,"publicationDate":"2024-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140338871","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":"Temperature dependence of liquid–liquid equilibria in nonaqueous two–phase systems based on formamide","authors":"Patryk Sikorski,&nbsp;Tadeusz Hofman","doi":"10.1016/j.jct.2024.107293","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107293","url":null,"abstract":"<div><p>The cloud–point method was used to determine temperatures located on the binodal surface for several nonaqueous two-phase systems containing formamide, and: {1–pentanol + NaBr} or {1–pentanol + NaNO₃}, or {1–butanol + NaNO₃}, or {1–butanol + D–sorbitol}, or {acetonitrile + D–fructose}. For comparison purposes, the measurements were made in the water + acetonitrile + D-fructose system. The measured temperatures ranged from about 0 to 90 °C. The experimental data were described by the NRTL model as well as through several empirical equations with the parameters depending on temperature. Finally, the paper discusses the advantages and disadvantages of individual solutions.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"195 ","pages":"Article 107293"},"PeriodicalIF":2.6,"publicationDate":"2024-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140350224","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 modelling of vapor–liquid phase equilibrium of 1,1-difluoroethane (R152a) + 1,1,2,3,3,3-hexafluoro-1-propene (R1216) at temperatures ranging from 283.15 K to 313.15 K","authors":"Jialiang Hua,&nbsp;Guogeng He,&nbsp;Dehua Cai,&nbsp;Zhihao Zhang,&nbsp;Zian Hao,&nbsp;Wei Yang","doi":"10.1016/j.jct.2024.107292","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107292","url":null,"abstract":"<div><p>Compared to pure refrigerants, mixed refrigerants can effectively fulfill the demands of high efficiency, safety, and environmental preservation. An efficient mixture can be created by combining environmentally safe and non-combustible refrigerants with low global warming potential (GWP) and high latent heat hydrofluorocarbons (HFCs) in precise ratios. For this investigation, an experimental apparatus was built to obtain vapor–liquid equilibrium (VLE) data for the R152a + R1216 mixture within temperatures of 283.15 to 313.15 K. To depict the VLE characteristics of the binary systems, the Peng-Robinson (PR) equation of state (EoS) was utilized with the van der Waals (vdW) mixing rule. And to compare, the Huron and Vidal first-order (HV) and the Wong-Sandler (WS) mixing rules were utilized alongside the PR EoS and the non-random two-liquid (NRTL) activity coefficient model to correlate the acquired data. The findings indicated that the models showed strong concurrence with the empirical data. The binary mixture displays a near-azeotropic phenomenon when the mole fraction of R152a is below 0.65. The azeotropic point is fall within the experimental temperature range when the R152a liquid-phase has a mole fraction between 0.3069 and 0.4104.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"195 ","pages":"Article 107292"},"PeriodicalIF":2.6,"publicationDate":"2024-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140338872","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":"Experimental and theoretical studies of binary liquid mixtures containing methyl 2-hydroxyisobutyrate and alkanol (C3-C4) at 288.15 K-323.15 K","authors":"Sweety Verma ,&nbsp;Songhyun Kim ,&nbsp;Sanjeev Maken ,&nbsp;Yongjin Lee","doi":"10.1016/j.jct.2024.107291","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107291","url":null,"abstract":"<div><p>This study investigates the density <span><math><mrow><mo>(</mo><mi>ρ</mi><mo>)</mo></mrow></math></span> and viscosity <span><math><mrow><mo>(</mo><mi>η</mi><mo>)</mo></mrow></math></span> of a binary mixture of methyl 2-hydroxyisobutyrate (HBM) with alkanol such as isomers of propanol and n–butanol at pressure 0.1 MPa and at <em>T</em> = 288.15 K–323.15 K. The excess molar volume <span><math><mrow><mo>(</mo><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup><mo>)</mo></mrow></math></span>, and deviation in viscosity <span><math><mrow><mo>(</mo><mi>Δ</mi><mi>η</mi><mo>)</mo></mrow></math></span> for the binary mixtures were calculated by experimentally measured <span><math><mrow><mi>ρ</mi></mrow></math></span> and <span><math><mrow><mi>η</mi></mrow></math></span> data at all temperatures. The <span><math><mrow><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></mrow></math></span> and <span><math><mrow><mi>Δ</mi><mi>η</mi></mrow></math></span> values exhibited a negative trend for HBM and alkanol systems and to become increasingly negative as temperature increased. For all the systems, minima occur at about (<span><math><mrow><msub><mi>x</mi><mn>1</mn></msub><mo>≃</mo><mn>0.40</mn><mo>-</mo><mn>0.50</mn></mrow></math></span>) of HBM. The excess properties were associated with the RK polynomial equation. To examine the intermolecular interactions between the binary (1 + 2) mixtures, the <span><math><mrow><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></mrow></math></span> and viscosity data were analyzed using a graph theoretical approach (GTA), molecular dynamics (MD) simulations and numerous correlations. Moreover, the excess free energy of activation (<span><math><mrow><mi>Δ</mi><msup><mi>G</mi><mrow><mo>∗</mo><mi>E</mi></mrow></msup></mrow></math></span>) was computed utilizing <span><math><mrow><mi>η</mi></mrow></math></span> data. Additionally, FT–IR spectroscopy supported the development of H-bonding between the constituents’ molecules.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"195 ","pages":"Article 107291"},"PeriodicalIF":2.6,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140330756","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":"Thermo-acoustic properties of monosaccharides D(−)-ribose and D(+)-xylose in aqueous diammonium hydrogen phosphate solutions at different temperatures","authors":"Sandeep Kaur ,&nbsp;Abdullah A. Al-Kahtani ,&nbsp;Vaneet Kumar ,&nbsp;Hemant Mittal ,&nbsp;Saruchi ,&nbsp;Dinesh Pathak","doi":"10.1016/j.jct.2024.107290","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107290","url":null,"abstract":"<div><p>The volumetric and acoustic properties are used for investigating the interactions of polyhydroxy solutes D(−)-ribose and D(+)-xylose in different concentrations of diammonium hydrogen phosphate (DAP) solutions. Densities and speeds of sound of D(−)-ribose and D(+)-xylose in aqueous diammonium hydrogen phosphate (DAP) solutions have been measured over a temperature range of (298.15–318.15) K and at experimental pressure <em>p</em> = 0.1 MPa. Different parameters viz apparent molar volumes, <span><math><msub><mi>V</mi><mi>ϕ</mi></msub></math></span>, partial molar volumes, apparent molar isentropic compression, partial molar isentropic compression, partial molar volume of transfer and molar isentropic compression of transfer are obtained using experimental density and ultrasonic speed data. The calculated parameters are discussed in rapports of solute–solvent interactions in solutions indicated the presence of ion-ion, ion-polar, hydrophilic-hydrophilic and hydrophobic–hydrophobic interactions in these ternary solutions, which was also confirmed from obtained positive values of apparent molar volume and negative values of apparent molar isentropic compressibility. Pair (<em>V_AB, K_AB</em>) and triplet (<em>V_ABB, K_ABB</em>) interaction coefficients determined by means of McMillan-Mayer theory are used to acquire valuable information about the dominance of pairwise interactions in the studied mixtures.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"195 ","pages":"Article 107290"},"PeriodicalIF":2.6,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140320694","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":"Boron and lithium aqueous thermochemistry to model crud deposition in pressurized water reactors","authors":"Jason T. Rizk ,&nbsp;Jacob W. McMurray ,&nbsp;Brian D. Wirth","doi":"10.1016/j.jct.2024.107289","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107289","url":null,"abstract":"<div><p>A comprehensive database of boron and lithium aqueous thermochemistry has been developed for use at elevated temperatures. The Helgeson-Kirkham-Flowers (HKF) formalism provides a framework to describe thermodynamic properties over a broad range of temperatures and pressures. Accuracy at high temperatures is vital to modeling nickel oxide and ferrite fuel deposits that occur in pressurized water nuclear reactors (PWRs). CALPHAD (CALculation of PHAse Diagrams) calculations are performed at PWR crud conditions to predict the stability regions of the solid lithium metaborate (LiBO₂) and lithium tetraborate (Li₂B₄O₇) precipitates. In addition, similar calculations are performed using sodium and potassium instead of lithium in order to assess the thermodynamics associated with preventing the formation of such precipitates. This database contributes to understanding of crud formation and composition and will aid in the prediction of phenomena such as Crud-Induced Power Shifts (CIPS).</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"195 ","pages":"Article 107289"},"PeriodicalIF":2.6,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140338870","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}