Journal of Chemical & Engineering Data最新文献

{"title":"Effects of the Blend Ratio and Operating Conditions (T and P) on the Thermal and Mechanical Properties of Polymer (EVA-113/Nitrile-Butadiene Rubber) Blends Prepared by Supercritical CO2","authors":"Vener Khairutdinov,&nbsp;Ilnar Khabriev,&nbsp;Rafail Khuzakhanov,&nbsp;Ruslan Garipov,&nbsp;Lenar Yarullin and Ilmutdin Abdulagatov*,&nbsp;","doi":"10.1021/acs.jced.4c0041210.1021/acs.jced.4c00412","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00412https://doi.org/10.1021/acs.jced.4c00412","url":null,"abstract":"<p >The paper presents the results of an experimental study of the solubility of an ethylene-vinyl acetate copolymer (EVA-113) and nitrile-butadiene rubber (NBR-18) in organic solvents (toluene, chloroform, and dichloromethane) in the temperature range from 308 to 373 K at atmospheric pressure. The codispersion of EVA-113 and NBR-18 polymers has been performed in the pressure range from 8.0 to 25 MPa at temperatures between 313 and 333 K using the solution enhanced dispersion by supercritical fluids (SEDS) method. The crystallization kinetics and phase transformations in the polymer blends, obtained by blending in a melt and using the supercritical SEDS methods (prepared by supercritical CO₂), were studied and compared. The effects of the EVA-113/NBR-18 ratio and operating conditions (<i>T</i> and <i>P</i>) on the thermal (heat of fusion) and mechanical (tensile strength and relative elongation) characteristics of obtained polymer blends were studied. It has been illustrated that the use of the SEDS technique with the conventional ratio of components of the EVA-113/NBR-18 blend makes it possible to obtain thermoplastic elastomer whose properties are superior to materials obtained by blending in a melt.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3872–3885 3872–3885"},"PeriodicalIF":2.0,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641030","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":"Solid–Liquid Equilibria of Aqueous Ternary System Na+, Mg2+//SO42––H2O at 288.2, 303.2, and 318.2 K","authors":"Xudong Yu*,&nbsp;Jing Li,&nbsp;Caixiong Quan,&nbsp;Yun Zhao and Zhixing Zhao,&nbsp;","doi":"10.1021/acs.jced.4c0039810.1021/acs.jced.4c00398","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00398https://doi.org/10.1021/acs.jced.4c00398","url":null,"abstract":"<p >The phase equilibria of the ternary system Na⁺, Mg²⁺//SO₄^2––H₂O at 288.2, 303.2, and 318.2 K were investigated by the isothermal dissolution method. The solubility, density, and refractive index of the equilibrium liquid phase were measured, and the phase diagrams and density/refractive index versus composition diagrams were drawn. According to the multitemperature comparison of Na⁺, Mg²⁺//SO₄^2––H₂O at 288.2, 298.2, 303.2, 318.2, 323.2, and 348.2 K, it has found that it is a simple system at 288.2 K, while a complex system with double salt bloedite (Na₂SO₄·MgSO₄·4H₂O) formed at 298.2–323.2 K and double salts 6Na₂SO₄·7MgSO₄·15H₂O and 3Na₂SO₄·MgSO₄ formed at 348.2 K. The solid phase of sodium sulfate and magnesium sulfate changes along with the increase of temperature: for sodium sulfate, Na₂SO₄·10H₂O (288.2–303.2 K) and Na₂SO₄ (303.2–348.2 K); for magnesium sulfate, MgSO₄·7H₂O (288.2–303.2 K), MgSO₄·6H₂O (318.2, 323.2 K), and MgSO₄·H₂O (348.2 K). The crystallization area of Na₂SO₄·MgSO₄·4H₂O increases with the increase in temperature, which can lead to the coprecipitation of sodium and magnesium from salt lakes. Additionally, this temperature-dependent behavior is significant in the cooling crystallization method used to produce Na₂SO₄·10H₂O and MgSO₄·7H₂O from the double salt Na₂SO₄·MgSO₄·4H₂O.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4144–4151 4144–4151"},"PeriodicalIF":2.0,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641086","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Liquid–Liquid Equilibrium Measurement and Thermodynamic Modeling for Ternary Mixtures (Methyl tert-Butyl Ether + Methanol + Ethylene Glycol/Ethanolamine/Diethanolamine) at 298.15 K","authors":"Jun Gao,&nbsp;Tongshun Li,&nbsp;Lianzheng Zhang,&nbsp;Dongmei Xu*,&nbsp;Yixin Ma and Yinglong Wang,&nbsp;","doi":"10.1021/acs.jced.4c0036510.1021/acs.jced.4c00365","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00365https://doi.org/10.1021/acs.jced.4c00365","url":null,"abstract":"<p >Methyl <i>tert</i>-butyl ether (MTBE) is a colorless and transparent liquid that exhibits excellent miscibility with gasoline. It is employed extensively in gasoline formulations due to its efficacy in augmenting the octane number. Additionally, high-purity MTBE can be applied as a pharmaceutical intermediate. For the purification of MTBE during its production, it can form an azeotrope with methanol. In this work, to purify MTBE from the azeotrope via extraction, the efficacy of three organic solvents ethylene glycol, ethanolamine, and diethanolamine as potential extractants was assessed. The liquid–liquid equilibrium data of the ternary systems (methanol + MTBE + ethylene glycol/ethanolamine/diethanolamine) were ascertained at 298.15 K. The effectiveness of the extracting agents was evaluated with the calculated selectivity and the distribution coefficient. The findings demonstrated that ethanolamine displays a superior extraction capacity for extracting methanol. The ascertained data were correlated by applying the NRTL model, achieving the root-mean-square deviation values that did not exceed 0.01. The reliability of the model’s optimal parameters was verified by topological analysis, confirming its coherence with the experimental data.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4011–4018 4011–4018"},"PeriodicalIF":2.0,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641028","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":"Adsorption Equilibrium, Kinetics, and Column Breakthrough Data for Aqueous Solutions of Binary-Acid and Ternary-Acid Mixtures of Acetic Acid, Butyric Acid, and Lactic Acid on IRN-78 Ion-Exchange Resin at Initial pH Levels of ∼3–7 and at 25–55 °C","authors":"Usman Hamid,&nbsp;Cheng-Ju Hsieh,&nbsp;Haoran Wu,&nbsp;Lauren Valentino*,&nbsp;Meltem Urgun-Demirtas* and Chau-Chyun Chen*,&nbsp;","doi":"10.1021/acs.jced.4c0038010.1021/acs.jced.4c00380","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00380https://doi.org/10.1021/acs.jced.4c00380","url":null,"abstract":"<p >This work is part of an effort to develop thermophysical property data and models supporting adsorptive process development for organic acid separation from a dilute aqueous solution of fermentation broth. It presents systematic experimental measurements for aqueous-phase adsorption equilibrium, kinetics, and column breakthrough for three binary-acid aqueous mixtures (acetic acid + lactic acid, butyric acid + lactic acid, and acetic acid + butyric acid) and one ternary-acid aqueous mixture (acetic acid + butyric acid + lactic acid) on Amberlite IRN-78 ion-exchange resin. The equilibrium measurements covered broad ranges of the initial acid concentration (100–400 mmol/L), initial pH (∼3–7), and temperature (25–55 °C). The equilibrium data for the binary-acid and ternary-acid aqueous mixtures indicate selective adsorption of lactic acid at initial pH levels of ∼3 and 4, while acetic acid and butyric acid are selectively adsorbed at initial pH levels of 5, 6, and 7. The subsequent kinetics and column breakthrough experiments were performed at 200 mmol/L with equimolar ratios, an initial pH of 6, and 25 °C. The measurements provide essential data sets for rigorous thermodynamic modeling and process simulation of adsorptive separation processes for organic acid separation from fermentation broth.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4230–4246 4230–4246"},"PeriodicalIF":2.0,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641031","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":"Viscosities of Aqueous Solutions of Mg(NO3)2, HNO3, and Their Mixtures to High Concentrations at 298 to 328 K","authors":"Xiong Xiao,&nbsp;Lubomir Hnedkovsky,&nbsp;Erich Königsberger,&nbsp;Eric F. May and Glenn Hefter*,&nbsp;","doi":"10.1021/acs.jced.4c0041310.1021/acs.jced.4c00413","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00413https://doi.org/10.1021/acs.jced.4c00413","url":null,"abstract":"<p >Viscosities of aqueous solutions of Mg(NO₃)₂, HNO₃, and their mixtures have been measured by capillary viscometry at temperatures <i>T</i>/K = 298.15, 313.15, and 328.15 at 0.1 MPa pressure. Viscosities of the binary solutions were determined at concentrations up to (4.55 and 15.00) mol·kg^–1 for Mg(NO₃)₂ (aq) and HNO₃ (aq) respectively, with an estimated relative experimental uncertainty of 0.009 to 0.013, corresponding to a 68% confidence level (equivalent to one standard deviation). Where comparisons were possible, the present results were generally in good agreement with most literature data. This enabled identification of outliers and inconsistencies in the latter. The binary solution viscosities were well fitted with simple 4-parameter empirical equations which showed limited, but useful, extrapolative capabilities with respect to concentration and, especially, temperature. Viscosities of ternary mixtures [Mg(NO₃)₂ + HNO₃ + H₂O] were measured as a function of composition at constant ionic strengths ranging from (3.00 to 12.64) mol·kg^–1 and were found to have approximately linear (pro-rata) dependences on composition. This enabled prediction of mixture viscosities with a modest level of accuracy (up to 9% but typically smaller than 5%) throughout the parametrization space without the need for mixing parameters.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3886–3898 3886–3898"},"PeriodicalIF":2.0,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641027","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":"Phase Equilibrium and Thermodynamic Model for the Na+//Cl–-SO42–-HPO42–-H2O System","authors":"Hongxiang Xu*,&nbsp;Wentao Li,&nbsp;Junfeng Wang*,&nbsp;Jiushuai Deng and Shangqing Chen,&nbsp;","doi":"10.1021/acs.jced.4c0041710.1021/acs.jced.4c00417","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00417https://doi.org/10.1021/acs.jced.4c00417","url":null,"abstract":"<p >After the NaClO solution was used to purify acetylene gas, the solution contained significant amounts of NaCl, Na₂SO₄, and Na₂HPO₄. The phase equilibrium data is the most important basic information for recovering sodium salts. In this study, the solubilities and dry-salt phase diagram for the system (Na⁺//Cl^–-SO₄^2–-HPO₄^2–-H₂O) were systemically studied. The dry-salt phase diagram contained one invariable point, three univariate solubility curves, and three single salt crystallization regions corresponding to NaCl, Na₂SO₄, and Na₂HPO₄·12H₂O at 298.15 K and 0.1 MPa. Based on the ELEC-NRTL and Pitzer model embedded in the Aspen Plus, the phase equilibrium data for the ternary subsystem (Na⁺//Cl^–-SO₄^2–-H₂O, Na⁺//Cl^–-HPO₄^2–-H₂O, and Na⁺//SO₄^2–-HPO₄^2–-H₂O) at 298.15 K and 0.1 MPa taken from the literature were first predicted to verify the applicability of parameters from the default database and literature. Subsequently, the models were optimized by literature solubility data, and then, the obtained parameters can well predict the phase equilibrium data for the ternary subsystem at 298.15 K and 0.1 MPa. All of these will provide basis data for the separation of sodium salt from the Na⁺//Cl^–-SO₄^2–-HPO₄^2–-H₂O system.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4158–4170 4158–4170"},"PeriodicalIF":2.0,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641026","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":"Isothermal Vapor–Liquid Equilibria of Binary Mixtures Containing N,N-Dimethylacetamide with 1,3,5-Trimethylbenzene or Propan-2-ol or Dimethyl Sulfoxide","authors":"Djazia Belhadj,&nbsp;Joseph Saab,&nbsp;Ilham Mokbel,&nbsp;Jacques Jose,&nbsp;Amina Negadi,&nbsp;Indra Bahadur*,&nbsp;Mostafizur Rahaman and Latifa Negadi*,&nbsp;","doi":"10.1021/acs.jced.4c0033710.1021/acs.jced.4c00337","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00337https://doi.org/10.1021/acs.jced.4c00337","url":null,"abstract":"<p >The vapor pressures of the binary mixtures {<i>N</i>,<i>N</i>-dimethylacetamide + 1,3,5-trimethylbenzene, + propan-2-ol, or + dimethyl sulfoxide (DMSO)} and their pure components were measured using a static apparatus in the temperature range of 273.15–363.15 K. Semiempirical correlations as described by the Antoine equation were used to correlate the obtained results. The excess Gibbs function <i>G</i>^E was evaluated for several constant temperatures and fitted to the Redlich–Kister equation. Positive deviations in <i>G</i>^E are shown by the binary systems {<i>N</i>,<i>N</i>-dimethylacetamide + 1,3,5-trimethylbenzene, or + DMSO} in all investigated temperatures over the whole composition range, where a negative deviation in <i>G</i>^E in all temperatures studied over the whole composition range is observed for the (<i>N</i>,<i>N</i>-dimethylacetamide + propan-2-ol) binary system. Additionally, NRTL and UNIQUAC models were used for the correlation or prediction of the total pressure.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3952–3963 3952–3963"},"PeriodicalIF":2.0,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00337","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641025","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":"Thermophysical Properties of 1-Hexene with Alcohols and Ether: Experimental and Modeling Insights","authors":"Manale El Bachtioui,&nbsp;Mohamed Lifi*,&nbsp;Fernando Aguilar,&nbsp;Mohamed Dakkach,&nbsp;Mohamed Allouch and Natalia Munoz-Rujas,&nbsp;","doi":"10.1021/acs.jced.4c0035310.1021/acs.jced.4c00353","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00353https://doi.org/10.1021/acs.jced.4c00353","url":null,"abstract":"<p >The density (ρ), speed of sound (<i>c</i>), dynamic viscosity (η), kinematic viscosity (ν), and refractive index (<i>n</i>^<i>D</i>) were measured across the entire composition range for three binary mixtures: 2-butanol (1) + 1-hexene (2), 2-propanol (1) + 1-hexene (2), and isopropyl ether (1) + 1-hexene (2) at temperatures ranging from 298.15 to 313.15 K and a pressure of 0.1 MPa. Additionally, experimental data for the excess enthalpy (<i>H</i>^E) of these binary mixtures at <i>T</i> = 298.15 K and <i>p</i> = 0.1 MPa are presented in this work. The derivative properties are determined from the presented experimental data, and they are as follows: excess volume (<i>V</i>^E), deviation in speed of sound (Δ<i>c</i>), isentropic compressibility (<i>K</i>_<i>s</i>), deviation in isentropic compressibility (Δ<i>K</i>_<i>s</i>), deviation in dynamic viscosity (Δη), and deviation in the refractive index (Δ<i>n</i>^<i>D</i>). The ρ, <i>c</i>, η, ν, <i>n</i>^<i>D</i>, and <i>K</i>_<i>s</i> data are fitted by using a polynomial equation, while the Redlich–Kister equation is employed to correlate the <i>V</i>^E, Δ<i>K</i>_<i>s</i>, Δ<i>n</i>^<i>D</i>, Δη, and <i>H</i>^E. Furthermore, the NRTL and UNIQUAC models are applied to correlate the <i>H</i>^E experimental data. The thermophysical behavior of each binary mixture is discussed in terms of molecular interactions between unlike molecules.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3819–3833 3819–3833"},"PeriodicalIF":2.0,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00353","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641024","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":"Binary Adsorption Equilibria of Three CO₂+CH₄ Mixtures on NIST Reference Zeolite Y (RM 8850) at Temperatures from 298 to 353 K and Pressures up to 3 MPa.","authors":"Carsten Wedler, Alvaro Ferre, Hassan Azzan, David Danaci, Camille Petit, Ronny Pini","doi":"10.1021/acs.jced.4c00358","DOIUrl":"10.1021/acs.jced.4c00358","url":null,"abstract":"<p><p>Adsorption equilibria of CO₂, CH₄, and their mixtures were measured on binderless pellets of NIST reference zeolite NaY (RM 8850) using a static gravimetric setup. The unary adsorption isotherms are reported at temperatures from 298 to 393 K up to a pressure of 3 MPa and compare favorably with independent results on RM 8850 powder. The competitive adsorption measurements were performed at temperatures from 298 to 353 K and up to 3 MPa for three premixed gas mixtures with CO₂ molar feed compositions of 0.25, 0.50, and 0.75. The results constitute the first competitive adsorption dataset reported for any of the NIST reference materials. RM 8850 shows a strong selectivity for CO₂ adsorption toward CH₄. The experimental unary and binary adsorption isotherms are accurately modeled using the simplified statistical isotherm model (SSI). Notably, the agreement with the model improves only slightly (and within experimental uncertainties) when the whole dataset is used for parameter fitting as opposed to only using the unary data.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4216-4229"},"PeriodicalIF":2.0,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11571112/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142674416","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":"Modeling Dipolar Nonprotogenic Solvents with PC-SAFT-Type Equations of State: Pure Substance Properties","authors":"Martin Klajmon*,&nbsp;","doi":"10.1021/acs.jced.4c0034410.1021/acs.jced.4c00344","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00344https://doi.org/10.1021/acs.jced.4c00344","url":null,"abstract":"<p >Dipolar nonprotogenic solvents (DNSs) are interesting and important substances widely used in various applications, including organic syntheses, sustainable fuels, and organic electronics. They exhibit intriguing molecular and interactional properties, characterized by large dipole moments, strong dipole–dipole interactions, hydrogen bond (HB) acceptor ability, and the formation of dimer complexes. The latter aspect, along with the traditional view of DNSs as having a weak or negligible HB donor ability, has led to debates about the origin (dipolar vs HB) of these complexes. Therefore, modeling and predicting the thermodynamic properties of DNSs is challenging and requires sophisticated approaches. The PC-SAFT-type equations of state are powerful tools for describing the macroscopic thermodynamic properties of fluid systems, including DNSs. In this work, we explore and compare the performance of various modeling strategies within PC-SAFT for pure DNSs, including nonpolar, explicitly dipolar, and pseudo-associating approaches. These strategies differ in the treatment of the strongly dipolar character of DNSs. The PC-SAFT parameter sets for each DNS and strategy were determined <i>de novo</i> by fitting them to reliable reference data on the liquid density and vapor pressure. A comprehensive computational evaluation of the results for the fluid-phase thermodynamic properties of six DNSs in their pure form is provided, and the merits and drawbacks of the considered strategies are discussed. The pure-compound parameter values are also analyzed. The best results are obtained from the pseudo-association strategy, which considers DNSs to be self-associating with both HB acceptor and donor sites, followed by an explicitly dipolar approach with optimized dipole moment values. Surprisingly, a nonpolar strategy without any explicit dipolar treatment provides results comparable to those of the above models. It is also demonstrated that optimized or gas-phase dipole moments of DNSs are significantly better for use within PC-SAFT in the context of pure DNSs than those related to the liquid phase calculated quantum-mechanically using a polarizable continuum model. Possible explanations for these observations are provided.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4384–4397 4384–4397"},"PeriodicalIF":2.0,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00344","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142844174","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}