Journal of Chemical & Engineering Data最新文献

Preface to the Special Issue in Honor of Xiaohua Lu 《纪念陆晓华专刊》前言

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-12-12 DOI: 10.1021/acs.jced.4c0064810.1021/acs.jced.4c00648

Gabriele Sadowski*, Liangliang Huang, Xiaoyan Ji and Yuanhui Ji,

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Deep Eutectic Solvents Meet Non-Aqueous Cosolvents: A Modeling and Simulation Perspective-A Tutorial Review. 深共晶溶剂满足非水共溶剂：建模和模拟的角度-教程回顾。

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-12-06 eCollection Date: 2025-01-09 DOI: 10.1021/acs.jced.4c00505

Leon de Villiers Engelbrecht, Narcis Cibotariu, Xiaoyan Ji, Aatto Laaksonen, Francesca Mocci

{"title":"Deep Eutectic Solvents Meet Non-Aqueous Cosolvents: A Modeling and Simulation Perspective-A Tutorial Review.","authors":"Leon de Villiers Engelbrecht, Narcis Cibotariu, Xiaoyan Ji, Aatto Laaksonen, Francesca Mocci","doi":"10.1021/acs.jced.4c00505","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00505","url":null,"abstract":"Deep eutectic solvents (DESs) have recently gained attention due to their tailorable properties and versatile applications in several fields, including green chemistry, pharmaceuticals, and energy storage. Their tunable properties can be enhanced by mixing DESs with cosolvents such as ethanol, acetonitrile, and water. DESs are structurally complex, and molecular modeling techniques, including quantum mechanical calculations and molecular dynamics simulations, play a crucial role in understanding their intricate behavior when mixed with cosolvents. While the most studied cosolvent is water, in some applications, even a small content of water is considered a contaminant, for example, when the processes of interest require dry conditions. Only quite recently have modeling studies begun to focus on DES mixed with cosolvents other than water. This tutorial provides the first comprehensive overview of these studies. It highlights how modern molecular modeling increases our understanding of their structural organization, transport properties, phase behavior, and thermodynamic properties. Additionally, case studies and recent developments in the field are discussed along with the challenges and future directions in molecular modeling of DES in cosolvent mixtures. Overall, this review offers valuable insights into the molecular-level understanding of DES-cosolvent systems and their implications for designing novel solvent mixtures with tailored properties for various applications.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 1","pages":"19-43"},"PeriodicalIF":2.0,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11734430/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142996296","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}

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Phase Behavior and Compression Factors of Ultradeep Condensate and Dry Gas Reservoir under High Temperature and Pressure: Experiment and Calculation 高温高压下超深层凝析干气藏相行为及压缩因素：实验与计算

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-12-05 DOI: 10.1021/acs.jced.4c0046010.1021/acs.jced.4c00460

Yu Zhang, Weifeng Lyu*, Dongbo He*, Ke Zhang, Ao Li, Changyu Sun and Guangjin Chen*,

{"title":"Phase Behavior and Compression Factors of Ultradeep Condensate and Dry Gas Reservoir under High Temperature and Pressure: Experiment and Calculation","authors":"Yu Zhang, Weifeng Lyu*, Dongbo He*, Ke Zhang, Ao Li, Changyu Sun and Guangjin Chen*, ","doi":"10.1021/acs.jced.4c0046010.1021/acs.jced.4c00460","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00460https://doi.org/10.1021/acs.jced.4c00460","url":null,"abstract":"The exploration and development of ultradeep gas reservoirs have advanced significantly over the past 10 years, making these resources a crucial component of proved reserves. Understanding the phase behavior of reservoir fluids under ultradeep conditions is essential for designing and optimizing development schemes, especially given the extreme temperatures and pressures. However, existing empirical correlations and thermodynamic models often fall short of accuracy under these ultrahigh-pressure conditions. In this study, three ultradeep gas samples were analyzed using constant-composition expansion experiments. The compression factors and phase behavior properties at five groups of reservoir temperatures were obtained, with the highest pressure reaching 146 MPa. The experimental results show that the dew-point pressure and maximum retrograded liquid amount decrease with increasing temperature, while the compression factors increase with pressure. Meanwhile, a thermodynamic model based on the Soave–Redlich–Kwong equation of state was developed to precisely describe the compression factor. The capabilities of four empirical correlations and the Groupe Européen de Recherches Gazières model were investigated and compared. The results show that the improved thermodynamic model in this work demonstrated superior accuracy under ultradeep conditions, reducing the average absolute deviations for compression factors from 2.42% with the original equation of state to 0.52%.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4410–4419 4410–4419"},"PeriodicalIF":2.0,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Thermal Behavior of n-Octanol and Related Ether Alcohols. 正辛醇及相关醚醇的热行为。

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-11-20 eCollection Date: 2025-01-09 DOI: 10.1021/acs.jced.4c00525

Markus M Hoffmann, Torsten Gutmann, Gerd Buntkowsky

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Efficient Extraction of [Bmim]BF4 by Organic-Aqueous System of NaBr-H2O and CH2Cl2 NaBr-H2O - CH2Cl2有机-水体系高效萃取[Bmim]BF4

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-11-19 DOI: 10.1021/acs.jced.4c0043410.1021/acs.jced.4c00434

Yingqiu Wu, Daoguang Wang, Shengwang Zou, Junfeng Wang* and Shangqing Chen*,

{"title":"Efficient Extraction of [Bmim]BF4 by Organic-Aqueous System of NaBr-H2O and CH2Cl2","authors":"Yingqiu Wu, Daoguang Wang, Shengwang Zou, Junfeng Wang* and Shangqing Chen*, ","doi":"10.1021/acs.jced.4c0043410.1021/acs.jced.4c00434","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00434https://doi.org/10.1021/acs.jced.4c00434","url":null,"abstract":"The homogeneous [Bmim]BF4-NaBr-H2O system will be obtained in the industrial synthesis of [Bmim]BF4, and the extraction of [Bmim]BF4 from such a system remains to be challenging. In this work, dichloromethane (CH2Cl2), is used as the organic phase to extract and separate [Bmim]BF4 (1-butyl-3-methylimidazolium tetrafluoroborate) from the reaction solution. Dichloromethane, serving as the extracting agent, effectively facilitates the purification and component separation of the ionic liquid [Bmim]BF4 postreaction, enhancing the reaction efficiency and product purity. The influence of operating parameters, including initial concentration of the ionic liquid (IL), temperature, O/A ratio (the volume ratio of organic phase to aqueous phase), and initial concentration of NaBr, on IL separation and extraction were investigated. It was found that the recovery ratio of IL and the separation factor could reach 90.3% and 133.19 at optimized extraction conditions. Moreover, this method was appropriate for the extraction of [Bmim]BF4 at different concentrations. As a result, this work developed an optimized extraction scheme to maximize the yield of [Bmim]BF4 using an organic and aqueous two-phase system of NaBr-H2O and CH2Cl2, which could provide essential technological parameters for the efficient extraction of [Bmim]BF4 in the NaBr-H2O-CH2Cl2 two-phase system.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4438–4444 4438–4444"},"PeriodicalIF":2.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842761","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Density, Speed of Sound, Refractive Index, and the Derived Properties of Binary Mixtures of N,N-Dimethylacetamide with 1-Butanol, 1-Pentanol, Furfural, or Furfuryl Alcohol at Different Temperatures. 不同温度下N，N-二甲基乙酰胺与1-丁醇、1-戊醇、糠醛或糠醇二元混合物的密度、声速、折射率和衍生性质

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-11-14 eCollection Date: 2025-01-09 DOI: 10.1021/acs.jced.4c00275

Joan Chepkoech Kilele, Amal Ayad, Joseph Saab, Amina Negadi, Ariel Hernández, Indra Bahadur, Vibha Kumar, Mostafizur Rahaman, Latifa Negadi

{"title":"Density, Speed of Sound, Refractive Index, and the Derived Properties of Binary Mixtures of N,N-Dimethylacetamide with 1-Butanol, 1-Pentanol, Furfural, or Furfuryl Alcohol at Different Temperatures.","authors":"Joan Chepkoech Kilele, Amal Ayad, Joseph Saab, Amina Negadi, Ariel Hernández, Indra Bahadur, Vibha Kumar, Mostafizur Rahaman, Latifa Negadi","doi":"10.1021/acs.jced.4c00275","DOIUrl":"10.1021/acs.jced.4c00275","url":null,"abstract":"The density (ρ), speed of sound (c), and refractive index (n D) of N,N-dimethylacetamide (DMA) with 1-butanol, 1-pentanol, furfural (FFL), or furfuryl alcohol (FA) as a function of composition and at T = 293.15 to 323.15 K with an interval of 10 K and atmospheric pressure were measured. From the experimental data, the excess molar volume (V m E), isentropic compressibility (κ s), intermolecular free length (L f), specific acoustic impedance (Ζ), relative association (R A), relaxation strength (r), Rao's molar sound function (R), excess isentropic compressibility (k s E), and excess refractive index (n D E) properties were calculated. These results were successfully fitted to the Redlich-Kister polynomial equation. The obtained results were discussed in terms of the nature of molecular interactions. The perturbed chain statistical associating fluid theory equation of state (PC-SAFT EoS) as a predictive approach was used for modeling the density of the binary mixtures. Schaaffs's collision factor theory (SCFT) and Nomoto's relation (NR) were successfully applied for predictive modeling the speed of sound of the binary mixtures, and four mixing rules were used for the modeling of the refractive index of the mixtures.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 1","pages":"67-86"},"PeriodicalIF":2.0,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11726579/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142982343","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}

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Density and Viscosity of CO₂-Loaded Aqueous 2-Amino-2-methyl-1-propanol (AMP) and Piperazine (PZ) Mixtures. 载co2的2-氨基-2-甲基-1-丙醇（AMP）和哌嗪（PZ）混合物的密度和粘度

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-11-08 eCollection Date: 2025-01-09 DOI: 10.1021/acs.jced.4c00403

Diego Morlando, Ardi Hartono, Hanna K Knuutila

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Predictive Molecular Simulation Studies on the Vapor–Liquid Equilibria of 10 Binary Mixtures Containing Different Hydrofluoroolefins 对含有不同氢氟烯烃的 10 种二元混合物的汽液平衡进行预测性分子模拟研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-11-05 DOI: 10.1021/acs.jced.4c0046410.1021/acs.jced.4c00464

Gabriele Raabe*,

{"title":"Predictive Molecular Simulation Studies on the Vapor–Liquid Equilibria of 10 Binary Mixtures Containing Different Hydrofluoroolefins","authors":"Gabriele Raabe*, ","doi":"10.1021/acs.jced.4c0046410.1021/acs.jced.4c00464","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00464https://doi.org/10.1021/acs.jced.4c00464","url":null,"abstract":"In this work, predictions from Gibbs Ensemble Monte Carlo simulations on the vapor liquid phase equilibria properties of 10 different binary mixtures of the components, carbon dioxide, 2,3,3,3-tetrafluoropropene (R-1234yf), cis-and trans-1,3,3,3-tetrafluoropropene [R-1234ze(Z/E)], cis- and trans-1,1,1,4,4,4-hexafluorobut-2-ene [R-1336mzz(Z/E)], and trans-1-chloro-3,3,3-trifluoroprop-1-ene [R-1233zd(E)], are presented. For seven of these mixtures, the simulation results represent the first information on their phase behavior, addressing gaps in the existing data on potential HFO-based refrigerant blends. The simulation results together with available experimental data were then used to derive parameters for the multifluid modeling of these mixtures. Different variants of the multifluid model, i.e., predictive mixing rules as well as different parametrizations of the adjustable parameters, are evaluated by assessing their performance in reproducing bubble and dew point lines, as well as saturated densities.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3999–4010 3999–4010"},"PeriodicalIF":2.0,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00464","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640590","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}

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Vapor–Liquid Equilibrium Phase Behavior for Binary Mixtures Isopropyl Alcohol and Methyl Ethyl Ketone with Dimethyl Sulfoxide 异丙醇和甲基乙基酮与二甲基亚砜二元混合物的气液平衡相行为

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-11-04 DOI: 10.1021/acs.jced.4c0041110.1021/acs.jced.4c00411

Dongmei Xu, Nan An, Zhe Zhang, Jun Gao*, Lianzheng Zhang, Yixin Ma, Yanli Gao* and Yinglong Wang,

{"title":"Vapor–Liquid Equilibrium Phase Behavior for Binary Mixtures Isopropyl Alcohol and Methyl Ethyl Ketone with Dimethyl Sulfoxide","authors":"Dongmei Xu, Nan An, Zhe Zhang, Jun Gao*, Lianzheng Zhang, Yixin Ma, Yanli Gao* and Yinglong Wang, ","doi":"10.1021/acs.jced.4c0041110.1021/acs.jced.4c00411","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00411https://doi.org/10.1021/acs.jced.4c00411","url":null,"abstract":"For separation of the azeotropic mixture of isopropyl alcohol and methyl ethyl ketone by extractive distillation with dimethyl sulfoxide as an extractant, the isobaric vapor–liquid phase equilibrium (VLE) data for the binary mixtures (isopropyl alcohol + dimethyl sulfoxide) and (methyl ethyl ketone + dimethyl sulfoxide) and the ternary mixture (isopropyl alcohol + methyl ethyl ketone + dimethyl sulfoxide) were ascertained at a temperature range from 352.75 to 463.79 K and 101.3 kPa. The coherence of the measured VLE data was checked using the van Ness method and Wisniak’s L–W method. The determined VLE data for the mixtures was correlated by the Wilson, UNIQUAC, and NRTL equations. The parameters pertaining to the models were regressed for the binary systems. The findings demonstrated that the three equations were capable of fitting the ascertained VLE data. The VLE data of the ternary mixture comprising isopropyl alcohol, methyl ethyl ketone, and dimethyl sulfoxide were forecasted utilizing the NRTL, UNIQUAC, and Wilson equations, employing the fitted model parameters. The results displayed an agreement between the collected data and the computed values.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3991–3998 3991–3998"},"PeriodicalIF":2.0,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640752","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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(−)-Epicatechin Solubility in Aqueous Mixtures of Eutectic Solvents and Their Constituents (-)-表儿茶素在共晶溶剂及其成分的水性混合物中的溶解度

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2024-10-30 DOI: 10.1021/acs.jced.4c0044810.1021/acs.jced.4c00448

Arturo I. Bastias-Barra, Nicolás F. Gajardo-Parra, Esteban Cea-Klapp, Andrés F. Arroyo-Avirama, José Matías Garrido, Christoph Held, José R. Pérez-Correa and Roberto I. Canales*,

{"title":"(−)-Epicatechin Solubility in Aqueous Mixtures of Eutectic Solvents and Their Constituents","authors":"Arturo I. Bastias-Barra, Nicolás F. Gajardo-Parra, Esteban Cea-Klapp, Andrés F. Arroyo-Avirama, José Matías Garrido, Christoph Held, José R. Pérez-Correa and Roberto I. Canales*, ","doi":"10.1021/acs.jced.4c0044810.1021/acs.jced.4c00448","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00448https://doi.org/10.1021/acs.jced.4c00448","url":null,"abstract":"(−)-Epicatechin is a polyphenol present in diverse natural sources. It shows positive human health effects, which makes it interesting for the pharmaceutical and food industries. Conventional solvents used for polyphenol extraction are mostly toxic and flammable, leaving unwanted impurities in the final product. Thus, solubility of (−)-epicatechin at 101.3 kPa and 293.15, 303.15, and 313.15 K was experimentally measured in water and binary systems composed of 25 wt % of water + 1,3-propanediol (13PD), glycerol (Gly), and two deep eutectic solvents based on choline chloride as hydrogen-bond acceptor and the previous polyols as hydrogen-bond donors (DES1 and DES2). Solubility results in water were obtained using spectrophotometric and gravimetric methodologies. Overall, (−)-epicatechin solubility varies widely among the studied solvents but only slightly within the experimental temperature range. Solvents in ascending order according to (−)-epicatechin solubility are water < Gly + water < 13PD + water < DES2 + water < DES1 + water. The solubility of (−)-epicatechin is significantly enhanced by introducing choline chloride into the investigated hydrogen-bond donors (HBDs) at a molar ratio of 1:3, accompanied by 25 wt % water. Perturbed-chain statistical associating fluid theory (PC-SAFT) solubility calculations were in quantitative agreement with experimental data.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4197–4205 4197–4205"},"PeriodicalIF":2.0,"publicationDate":"2024-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640716","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0