Journal of Chemical Thermodynamics最新文献

{"title":"Solubility determination, model evaluation, molecular simulation and thermodynamic analysis of Dehydroacetic acid in thirteen pure solvents","authors":"Jing-Hui Liu,&nbsp;Zi-Yang Zhou,&nbsp;Xiao-Feng Zhang,&nbsp;Bin Zhao,&nbsp;Guo-Qin Hu","doi":"10.1016/j.jct.2024.107343","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107343","url":null,"abstract":"<div><p>The solid–liquid equilibrium solubility of DHA in thirteen pure solvents (methanol, ethanol, n-propanol, isopropanol, n-pentanol, ethyl formate, ethyl acetate, N, N-dimethyl acetamide (DMA), N, N-dimethyl formamide (DMF), acetonitrile, acetone, 2-butanone, dimethyl sulfoxide (DMSO)) was determined at temperatures ranging from 288.15–323.15 K under local atmosphere by gravimetric method. The experimental results showed that the solubility of DHA was positively correlated with the rising of temperatures. Five thermodynamic models, including Ideal model, Apelblat model, λh model, NRTL model and Wilson model, were employed to fit the experimental data and Wilson model provided a better correlation. The KAT-LSER model and molecular dynamic simulations were also carried out to investigate the effects of solvent–solute interactions on solubility. Furthermore, the thermodynamic properties of the dissolution process were calculated and the results argued a spontaneous, exothermic and entropy-driven process.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141596281","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 speed-of-sound data and a fundamental equation of state for normal hydrogen optimized for flow measurements","authors":"","doi":"10.1016/j.jct.2024.107341","DOIUrl":"10.1016/j.jct.2024.107341","url":null,"abstract":"<div><p>Speed-of-sound measurements for normal hydrogen (<em>n</em>-hydrogen) in a temperature range between 273 K and 323 K were carried out using a cylindrical resonator at pressures from 1 MPa to 10 MPa and a dual-path pulse-echo system at pressures from 20 MPa to 100 MPa. The relative expanded uncertainties (<em>k</em> = 2) of the measurements range from 0.04 % to 0.08 %. Based on these measurements and data from the literature, a fundamental equation of state (EOS) was developed for the calculation of thermodynamic properties of <em>n</em>-hydrogen. It is expressed in terms of the Helmholtz energy with the independent variables temperature and density. Due to the fundamental nature of the Helmholtz energy, the equation can be used to calculate all thermodynamic properties from one mathematical expression. In contrast to typical EOS of this kind, the boundary conditions are somewhat more restricted. The relevant temperature and pressure ranges are limited to typical pipeline and storage conditions of gaseous hydrogen, including temperatures relevant for measurements with critical nozzles (140 K to 370 K with pressures up to 100 MPa). The computational speed for the implementation of the correlation in measurement sensors plays a superior role. Therefore, the equation is kept as short as possible, and exponents are of integer-kind. Most of the experimental data are still reproduced within their measurement uncertainties.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0021961424000946/pdfft?md5=a7441abf3047b96c56968b1060af220b&pid=1-s2.0-S0021961424000946-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141622825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Volumetric, acoustic and spectroscopic studies of molecular interactions in 1-butyl-3-methylimidazolium hexafluorophosphate + ethyl/propyl/n-butyl acetate binary mixtures at different temperatures","authors":"Nidhi,&nbsp;Anil Kumar Nain","doi":"10.1016/j.jct.2024.107339","DOIUrl":"10.1016/j.jct.2024.107339","url":null,"abstract":"<div><p>The purpose of this work is to investigate the influence of concentration, temperature and molecular size on intermolecular interactions in the mixtures of 1-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF₆] with some alkyl acetates. The densities, <em>ρ</em> and speeds of sound, <em>u</em> for the 1-butyl-3-methylimidazolium hexafluorophosphate + ethyl acetate/propyl acetate/<em>n</em>-butyl acetate binary mixtures were measured over the entire range of composition at the temperatures, <em>T</em> = (293.15 – 323.15) K at 5 K intervals and at pressure, <em>p</em> = 101 kPa. The experimental data was used to calculate various excess properties, <em>viz.</em>, excess molar volume, excess isentropic compressibility, excess intermolecular free length, excess speed of sound, excess molar isentropic compressibility and excess acoustic impedance. The partial molar volumes and compressibilities; and excess partial molar volumes and compressibilities of the components over the entire composition range and at infinite dilution have also been calculated. The results clearly indicated the presence of intermolecular interactions in these mixtures and the magnitude of [BMIM][PF₆]-alkyl acetate interactions followed the order: ethyl acetate &gt; propyl acetate &gt; <em>n</em>-butyl acetate, <em>i.e.</em>, the interactions were found dependent on the size of alkyl group of acetates. The speeds of sound were estimated theoretically using scaled particle theory and compared with experimental findings. FT-IR spectra of pure [BMIM][PF₆], ethyl acetate, propyl acetate. <em>n</em>-butyl acetate and their equimolar mixtures were also recorded and analysed for better understanding of prevailing intermolecular interaction.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141506261","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 speed of sound in two emerging mixture working fluids of [R1234ze(Z) + R1233zd(E)] and [R1234ze(Z) + isobutane]","authors":"Xiayao Peng,&nbsp;Ying Tan,&nbsp;Zhen Yang,&nbsp;Yuanyuan Duan","doi":"10.1016/j.jct.2024.107340","DOIUrl":"10.1016/j.jct.2024.107340","url":null,"abstract":"<div><p>There is a continuous demand for accurate data on the thermodynamic properties of environmentally friendly working fluids, specifically hydrofluoroalkenes (HFO) and hydrocarbons (HC). For two emerging binary mixture fluids in organic Rankine cycle and heat pump, [R1234ze(Z) (or named <em>cis</em>-1,3,3,3-tetrafluoropropene) + R1233zd(E) (or named <em>trans</em>-1-chloro-3,3,3-trifluoro-1-propene)] and [R1234ze(Z) + isobutane], the speed of sound was experimentally obtained at pressure between 40 and 960<!--> <!-->kPa and temperature interval of 300 to 370 <!--> <!-->K. The experimental instruments of the fixed-path acoustic resonance method have been re-calibrated and repaired to confirm the experimental precision, and the relative combined expanded uncertainty (<em>k =</em> 2) of the speed of sound is less than 0.038 %. Due to the signal peak overlapping in gas chromatography, the molar fractions are instead calculated by the experimental data using the thermodynamic rules, with the absolute combined expanded uncertainty (<em>k =</em> 2) of 0.0027 and 0.0008 for R1234ze(Z) + R1233zd(E) and R1234ze(Z) + isobutane, respectively. Acoustic virial coefficients were derived according to the truncated acoustic virial equation using the experimental data of this and previous work. The obtained data were compared with themselves to confirm the basic reliability. The experimental data were also compared with the reference values calculated by the state of art of thermodynamic models and a maximum deviation was found up to 20 times the experimental uncertainty, proposing needs and references for new dedicated mixing models.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141520929","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 study of fatty acids as phase change materials for thermal energy storage","authors":"Zhuoxue Xie ,&nbsp;Huimin Yan ,&nbsp;Henan Dai ,&nbsp;Yan Kou ,&nbsp;Xuemei Yan ,&nbsp;Ying Tian ,&nbsp;Quan Shi","doi":"10.1016/j.jct.2024.107338","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107338","url":null,"abstract":"<div><p>Fatty acids are commonly used as phase change materials (PCMs) for thermal energy storage due to their high latent heat, non-toxicity, and biocompatibility. However, the thermodynamic properties of fatty acids have not been systematically studied, especially for their heat capacity data over a wide temperature range. This limitation greatly restricts their practical applications in designing and constructing fatty acids based PCMs and corresponding thermal management techniques. Herein, the heat capacities of a series of fatty acids (octanoic acid, decanoic acid, dodecanoic acid, tetradecanoic acid, hexadecanoic acid, and octadecanoic acid) have been measured using a combined relaxation, adiabatic, and differential scanning calorimetry techniques over a temperature range from 1.9 K to 380 K. The corresponding thermodynamic functions and phase transition thermodynamic parameters have been calculated based on heat capacity data fitting. Additionally, the thermal stability and thermal conductivity of these fatty acids have also been determined using a thermogravimetric analysis instrument and a thermal constant analyzer, respectively. These obtained thermodynamic properties can provide crucial fundamental information for the study and application of fatty acid PCMs and related thermal energy storage techniques.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141438290","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 to investigate molecular interactions between ethylene glycol oligomers and 1-butyl-3-methylimidazolium bromide","authors":"Pooja Rani,&nbsp;Pooja Devi,&nbsp;Jyoti Kataria","doi":"10.1016/j.jct.2024.107336","DOIUrl":"10.1016/j.jct.2024.107336","url":null,"abstract":"<div><p>The thermophysical characteristics of pure liquids and their mixes are substantial in applied as well as theoretical research. This paper presents the measured data on: density (<span><math><mrow><mi>ρ</mi></mrow></math></span>), viscosity <span><math><mrow><mo>(</mo><mi>η</mi><mo>)</mo></mrow></math></span>, refractive index (<span><math><mrow><msub><mi>n</mi><mi>D</mi></msub></mrow></math></span>) and consequent calculated parameters: {excess molar volume (<span><math><mrow><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></mrow></math></span>), partial molar volume (<span><math><mrow><msub><mover><mrow><mi>V</mi></mrow><mrow><mo>¯</mo></mrow></mover><mi>m</mi></msub></mrow></math></span>), excess partial molar volume (<span><math><mrow><msubsup><mover><mrow><mi>V</mi></mrow><mrow><mo>¯</mo></mrow></mover><mi>m</mi><mi>E</mi></msubsup></mrow></math></span>), deviation in viscosity <span><math><mrow><mo>(</mo><mi>Δ</mi><mi>η</mi><mo>)</mo></mrow></math></span>, excess Gibbs energy of activation of viscous flow (<span><math><mrow><mi>Δ</mi><msup><mi>G</mi><mrow><mo>∗</mo><mi>E</mi></mrow></msup></mrow></math></span>), deviation in refractive index (<span><math><mrow><msub><mi>Δ</mi><mi>ϕ</mi></msub><msub><mi>n</mi><mi>D</mi></msub></mrow></math></span>) and deviation in molar refraction (<span><math><mrow><msub><mi>Δ</mi><mi>x</mi></msub><msub><mi>R</mi><mi>M</mi></msub></mrow></math></span>)} of binaries containing 1-butyl-3-methylimidazolium bromide ([BMIM]Br) with glycol oligomers (mono/di/tri/tetra-ethylene glycol) at T/K = 298.15–313.15 and pressure <em>p</em>/MPa = 0.1. The Redlich-Kister equation efficiently estimates the standard deviation between the experimental and calculated excess properties. The interactions between constituents were considered while interpreting the obtained results. The values of <span><math><mrow><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></mrow></math></span>, <span><math><mrow><msubsup><mover><mrow><mi>V</mi></mrow><mrow><mo>¯</mo></mrow></mover><mi>m</mi><mi>E</mi></msubsup></mrow></math></span>, <span><math><mrow><mi>Δ</mi><mi>η</mi></mrow></math></span>, <span><math><mrow><msub><mi>Δ</mi><mi>ϕ</mi></msub><msub><mi>n</mi><mi>D</mi></msub></mrow></math></span> and <span><math><mrow><msub><mi>Δ</mi><mi>x</mi></msub><msub><mi>R</mi><mi>M</mi></msub></mrow></math></span> exhibited negative trends throughout the range, whereas <span><math><mrow><mi>Δ</mi><msup><mi>G</mi><mrow><mo>∗</mo><mi>E</mi></mrow></msup></mrow></math></span> values displayed a sigmoidal shift (negative to positive) with increasing [BMIM]Br concentration. The <span><math><mrow><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></mrow></math></span> data has been explored in terms of Prigogine-Flory-Patterson (PFP) and Graph theories to elucidate the deviations in thermophysical properties of the mixtures caused by variations in strength and magnitude of interactions. Additionally, the <span><math><mrow><mi>η</mi></mrow></math></sp","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141390348","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 interaction study using density, viscosity, speed of sound and FT-IR in 2-methyl-2-butanol + alkoxyethanols: Experimental and modelling approach","authors":"Gyan Prakash Dubey,&nbsp;Rachana Singh","doi":"10.1016/j.jct.2024.107337","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107337","url":null,"abstract":"<div><p>In this article, the intermolecular interactions in the binary liquid mixtures of 2-methyl-2-butanol with alkoxyethanols viz., 2-ethoxyethanol, 2-propoxyethanol and 2-butoxyethanol have been interpreted using thermophysical properties. Density (<span><math><mrow><mi>ρ</mi></mrow></math></span>), viscosity (<span><math><mrow><mi>η</mi></mrow></math></span>) and speed of sound (<em>u</em>) of pure components and their binary mixtures have been measured over the entire range of composition at 298.15, 303.15 and 308.15 K and at pressure p = 0.10 MPa. The experimental data were used to calculate the thermophysical properties such as excess molar volume (<span><math><mrow><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></mrow></math></span>), excess molar isentropic compressibility (<span><math><mrow><msubsup><mi>K</mi><mrow><mi>s</mi><mo>,</mo><mi>m</mi></mrow><mi>E</mi></msubsup></mrow></math></span>), excess speed of sound (<span><math><mrow><msup><mrow><mi>u</mi></mrow><mi>E</mi></msup></mrow></math></span>), deviation in viscosity (<em>Δ</em><span><math><mrow><mi>η</mi></mrow></math></span>) and excess Gibbs free energy of activation for viscous flow (<span><math><mrow><mi>Δ</mi><msup><mrow><mi>G</mi></mrow><mrow><mo>∗</mo><mi>E</mi></mrow></msup></mrow></math></span>). The changes in these properties with composition and temperature of the liquid mixtures were discussed in terms of intermolecular interactions. Also, the effect of increase in alkyl chain length of alkoxyethanol molecule on these properties has been studied. The excess functions and their deviations have been correlated using Redlich-Kister type polynomial equation. The experimentally measured values of viscosities have been correlated with various semi-empirical relations such as Grunberg-Nissan, Tamura-Kurata, Hind <em>et al</em>., Katti-Chaudhri, McAllister’s two parameter model, Heric-Brewer and McAllister’s three parameter model. Apart from this, Prigogine-Flory-Patterson (PFP) theory has been used for the estimation of <span><math><mrow><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></mrow></math></span> values for studied binary mixtures. FT-IR spectra of these liquid mixtures have also been studied.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141325801","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 and modelling investigation on the water content of CO2and CO2-rich mixtures using the differential scanning hygrometry (DSH) method","authors":"Valderio de Oliveira Cavalcanti Filho ,&nbsp;Rod Burgass ,&nbsp;Antonin Chapoy","doi":"10.1016/j.jct.2024.107328","DOIUrl":"10.1016/j.jct.2024.107328","url":null,"abstract":"<div><p>Monitoring humidity downstream to conditioning facilities and during transportation is essential for avoiding hydrate deposition. However, water inline monitoring under high pressure is still challenging in the CCS industry. This study presents an experimental and modelling investigation for enhancing field monitoring and model predictions. Measurements are performed using the Differential Scanning Hygrometry (DSH). This novel analytical approach has been successfully tested for measuring dew/frost temperatures for carbon dioxide, CH₄+CO₂, and CO₂-rich mixtures in equilibrium with hydrates, free water and ice. Moreover, the DSH method has been applied for direct HP equilibrium temperature measurements. Also, this work compares three modified versions of the classical SRK EoS with the Multi-Fluid Helmholtz Energy Approximation (MFHEA). This evaluation includes Huron-Vidal and the EMS mixing rules and the cubic-plus association (CPA) approach. A thorough fitting process was carried out and, overall, comparisons with the experimental data showed that SRK + EMS yielded results as satisfactory as sCPA.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.2,"publicationDate":"2024-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0021961424000818/pdfft?md5=7212319e85508b139ba7bf126a5907f5&pid=1-s2.0-S0021961424000818-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141400425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Measurement and thermodynamic modelling of the solubilities of caffeic acid, p-coumaric acid and ferulic acid in three choline chloride-based deep eutectic solvents","authors":"Nikolaos Prinos,&nbsp;Maria Myrto Dardavila,&nbsp;Epaminondas Voutsas","doi":"10.1016/j.jct.2024.107335","DOIUrl":"10.1016/j.jct.2024.107335","url":null,"abstract":"<div><p>This work presents experimental solubility measurements for three cinnamic acid derivatives (CADs) namely caffeic acid (CA), p-coumaric acid (p-CA) and ferulic acid (FA) in three Deep Eutectic Solvents (DESs), choline chloride-1,2 butanediol (ChCl:1,2 butanediol (1:4)), choline chloride-1,4 butanediol (ChCl:1,4 butanediol (1:4)) and choline chloride-acetic acid (ChCl:Acetic Acid (1:2)). All measurements were performed in the temperature range of 293.15 to 323.15 K and at atmospheric pressure. Density and viscosity measurements of pure DESs ChCl:1,2 butanediol (1:4) and ChCl:1,4 butanediol (1:4) are also reported. ChCl:1,4 butanediol (1:4) and ChCl:1,2 butanediol (1:4) reveals the highest solvation capacity for CADs among the examined solvents, while p-CA was found to be less soluble than CA and FA in all solvents. Thermodynamic functions of dissolution were also determined using the Van’t Hoff equation and the results imply that the process is endothermic for all systems studied. Finally, UNIQUAC and NRTL activity coefficient models were satisfactorily implemented to correlate the experimental solubilities.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141403659","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":"CO2 solubility in amine based deep eutectic solvents: Review of literature data, experimental measurements for choline chloride plus 3-amino-1-propanol or 3-(methylamino)propylamine aqueous solutions and modeling with the modified Kent-Eisenberg model","authors":"Giannis Kontos,&nbsp;Maria Anna Soldatou,&nbsp;Ioannis Tsivintzelis","doi":"10.1016/j.jct.2024.107327","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107327","url":null,"abstract":"<div><p>The effect of water and choline chloride on the CO₂ absorption ability of amine based deep eutectic solvents is investigated. New experimental data are presented for four choline chloride – 3-amino-1-propanol (MPA) aqueous systems of various water contents and for an aqueous choline chloride – 3-(methylamino)propylamine (MAPA) system, which were modelled with the modified Kent-Eisenberg model. It was shown that, starting from an aqueous amine solution, the replacement of a small part of the amine by choline chloride does not significantly influence the moles of the absorbed CO₂ per mole of amine, but reduces the CO₂ solubility in the bulk, expressed as moles of CO₂ per kg of solvent. Furthermore, it was shown that if a small part of water is replaced by choline chloride, the CO₂ solubility in the bulk is not significantly altered. Moreover, the addition of water favors the chemical absorption, as the experimental results show increased absorbed moles of CO₂ per mole of amine. However, such phenomenon is not enough to compensate for the rather low CO₂ solubility in water and the overall absorption ability of the aqueous DES solution, expressed in moles of CO₂ per kg of solvent, decreases. The modified Kent-Eisenberg model satisfactorily correlates the experimental data showing deviations that range between 0.4–6.6 % in all cases. The model predictions for the speciation in the loaded solutions reveal that the unreacted amine content is very low at CO₂ partial pressures of the order of 1 kPa and that the increase of CO₂ solubility at higher partial pressures is attributed to the hydrolysis of the carbamate and the molecular CO₂ dissolution.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141249400","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}