Industrial & Engineering Chemistry Research最新文献_第10页

Shortening the Computation Time of the Polymer Flow Model for Olefin Copolymerization Using Quasi Steady-State Approximations 利用准稳态近似缩短烯烃共聚聚合物流动模型的计算时间

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-15 DOI: 10.1021/acs.iecr.4c04492

Mohammed Al-Khayyat, Arash Alizadeh, João B. P. Soares

{"title":"Shortening the Computation Time of the Polymer Flow Model for Olefin Copolymerization Using Quasi Steady-State Approximations","authors":"Mohammed Al-Khayyat, Arash Alizadeh, João B. P. Soares","doi":"10.1021/acs.iecr.4c04492","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04492","url":null,"abstract":"We developed two distinct quasi steady-state approximation (QSSA) solutions to speed up the computation time of the polymer flow model for ethylene/1-olefin copolymerization. One solution assumed that the radial monomer fraction profiles were constant and the other that they were variable. The two QSSA solutions were compared with dynamic solutions that assumed either uniform (approximate dynamic solution) or nonuniform radial distributions (rigorous dynamic solution) of active site concentration in the polymer particle. The adequacy of the QSSA solutions was evaluated at different ethylene and 1-olefin Thiele moduli using particle growth factors, ethylene and 1-olefin mass transfer efficiencies, polymer molecular weight distributions and averages, and short chain branch distributions. After a short period of time, both QSSA solutions matched the approximate dynamic solution well, but they agreed with the rigorous dynamic solution only when the Thiele modulus for ethylene was not too high. The Thiele modulus for 1-olefin had a lesser effect on the model predictions. As the Thiele modulus increased, both QSSA solutions deviated more from the rigorous dynamic solution, but this does not limit the use of these solutions under relevant industrial conditions because severe mass transfer resistances are undesirable in commercial reactors. Finally, the QSSA solutions were integrated with a Monte Carlo model to simulate distributions of polymer particles with different sizes and reactor residence times. These simulations confirmed that the proposed QSSA solutions are more adequate to simulate large polymer particle populations than traditional methods used to solve single-particle models.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"681 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142986838","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

Machine Learning for Gas Adsorption in Metal–Organic Frameworks: A Review on Predictive Descriptors 金属-有机框架中气体吸附的机器学习：预测描述符综述

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-15 DOI: 10.1021/acs.iecr.4c03500

I-Ting Sung, Ya-Hung Cheng, Chieh-Ming Hsieh, Li-Chiang Lin

{"title":"Machine Learning for Gas Adsorption in Metal–Organic Frameworks: A Review on Predictive Descriptors","authors":"I-Ting Sung, Ya-Hung Cheng, Chieh-Ming Hsieh, Li-Chiang Lin","doi":"10.1021/acs.iecr.4c03500","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03500","url":null,"abstract":"This review addresses a critical gap in the literature by focusing on the features (or descriptors) used in machine learning (ML) studies to predict gaseous adsorption properties in metal–organic frameworks (MOFs). Although ML approaches for predicting adsorption properties in MOFs have been extensively reported in recent years, features employed in ML models have not been thoroughly reviewed. A comprehensive review of these features is crucial since they form the foundation for building effective predictive models. These models are also key to facilitating the inverse design of MOFs, as they can be used to efficiently predict the performance of material candidates and explore the structure–property relationship, guiding the creation of optimal MOF structures. Furthermore, ML models can also be naturally employed in inverse design approaches, such as encoder–decoder architectures. This review starts with a brief overview of the importance and applications of MOFs in various fields, followed by a discussion of the historical milestones of MOFs in computational research, highlighting the critical role of ML. This review then discusses traditional features and introduces newly proposed distinctive features, referred to as “beyond traditional features”, that have been reported to date. Furthermore, generalized ML models for predicting the adsorption properties of different gases are also outlined. Finally, we offer future outlooks on ML-assisted computational searches for MOFs in adsorption applications. Overall, this review aims to help researchers grasp current developments and offer insights into future directions in this area.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"36 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142981632","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

Improving the Adhesion Forces of Mussel-Inspired Peptides through Inverse Design 通过反设计提高贻贝启发肽的粘附力

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-14 DOI: 10.1021/acs.iecr.4c03569

Alejandro Gallegos, Jianzhong Wu

{"title":"Improving the Adhesion Forces of Mussel-Inspired Peptides through Inverse Design","authors":"Alejandro Gallegos, Jianzhong Wu","doi":"10.1021/acs.iecr.4c03569","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03569","url":null,"abstract":"Nature offers a rich repertoire of adhesive materials derived from plants, animals, and microorganisms, promising transformative applications in underwater construction and biomedicine. Despite their potential, translating these natural materials into practical applications remains challenging due to a limited understanding of their underlying adhesion mechanisms. To bridge this knowledge gap and accelerate the development of bioinspired adhesives, this work presents a molecular-thermodynamic model for predicting the adhesion forces of mussel-inspired peptides under various solution conditions. The coarse-grained model accounts for the sequence and characteristics of amino-acid residues based on their electrical charge, excluded molecular volume, and nonelectrostatic interactions including the surface binding capability. Its numerical performance was validated with experimental data from surface force measurements for three mussel-inspired peptides. We find that the optimal adhesion to the surface reflects a delicate balance between electrostatic attraction and hydrogen bonding. By incorporating a genetic algorithm to explore the peptide sequence space, we demonstrate that the adhesion strength of mussel-derived peptides can be improved by nearly one-third.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"43 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142975701","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

Iron Solubility Measurements in Aqueous MEA for CO2 Capture 铁溶解度测量在水MEA二氧化碳捕获

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-14 DOI: 10.1021/acs.iecr.4c03980

Maxime H. J-J. François, Andreas Grimstvedt, Hanna K. Knuutila

{"title":"Iron Solubility Measurements in Aqueous MEA for CO2 Capture","authors":"Maxime H. J-J. François, Andreas Grimstvedt, Hanna K. Knuutila","doi":"10.1021/acs.iecr.4c03980","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03980","url":null,"abstract":"Solvent degradation is one of the major challenges for amine-based carbon capture development. Oxidative degradation appears to be influenced by the combined presence of oxygen and dissolved metals, particularly iron. The maximum amount of dissolved iron corresponds to its solubility in amine solvents. However, the current literature is very limited in providing such data. This work aims to provide a comprehensive method, developed through an investigative process, capable of providing valuable and reliable data on iron solubility in amine solvents. This method is based on precipitation, where an excess concentration of iron salt must precipitate to reach the solubility limit, coupled with analytical methods such as microwave plasma atomic emission spectroscopy and ICP–MS. This work highlights the main limitation of any work on this topic, i.e., the difficulty to determine the oxidation state composition of iron at any time in the solvent. Despite these limitations, the results seem consistent, providing insight into the solubility of iron(II) and iron(III) ions using deduction and highlighting the influence of temperature, CO2 loading, and amine concentration. In addition, experiments were conducted using degraded solvent to investigate what to expect in a CO2 capture plant. These results open the door for further experiments to improve the general understanding of the catalytic potential of iron and other metals on amine oxidative degradation.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"4 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142981670","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

Robust Aluminum-Based Metal–Organic Framework Adsorbents with Heteroatom-Functionalized Nanochannels for Hexane Isomer Separation 具有杂原子功能化纳米通道的铝基金属有机框架吸附剂用于分离己烷异构体

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-14 DOI: 10.1021/acs.iecr.4c02953

Jingxian Hua, Yawei Gu, Zemin Li, Luogang Wu, Haiqian Lian, Lixiong Zhang, Rujing Hou, Yichang Pan, Weihong Xing

{"title":"Robust Aluminum-Based Metal–Organic Framework Adsorbents with Heteroatom-Functionalized Nanochannels for Hexane Isomer Separation","authors":"Jingxian Hua, Yawei Gu, Zemin Li, Luogang Wu, Haiqian Lian, Lixiong Zhang, Rujing Hou, Yichang Pan, Weihong Xing","doi":"10.1021/acs.iecr.4c02953","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c02953","url":null,"abstract":"Metal–organic frameworks (MOFs) have emerged as attractive options for the nonthermal separation of hexane isomers due to their variable channel environments and structural diversity. Here, we report three robust Al-MOFs, KMF-1, MIL-160, and CAU-23, which have nanochannels functionalized with heteroatoms (N, O, and S) for the adsorptive separation of hexane isomers. The adsorption isotherms reveal that these three Al-MOFs can simultaneously adsorb linear, mono-, and dibranched isomers due to their relatively large pore sizes, while showing distinct thermodynamic adsorption behaviors. Significantly, CAU-23, constructed with “S”-atom-functionalized ligands, boasts a notable n-hexane uptake of 3.4 mmol·g–1, coupled with n-hexane/3-methylpentane and n-hexane/2,2-dimethylbutane uptake ratios of 1.2 and 1.7 at 298 K and a pressure of 19 kPa, respectively, surpassing those of most reported thermodynamically separated MOF materials. Breakthrough measurements demonstrate that CAU-23 effectively separates an n-hexane/3-methylpentane/2,2-dimethylbutane mixture system into linear, mono-, and dibranched components, achieving n-hexane purity levels of up to 99.9%, while providing sufficient retention time between n-hexane, 3-methylpentane, and 2,2-dimethylbutane. The configurational bias Monte Carlo and density functional theory calculations confirmed atomic-scale interactions between heteroatom sites within Al-MOF nanochannels and various isomers, leading to distinct distributions and adsorption characteristics. Moreover, CAU-23 offers a benchmark balance among separation performance, regeneration ability, cost of production, and scalability, highlighting its potential for further research in industrial adsorptive separation of hexane isomers.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"14 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142975700","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

Leveraging Surge Capacity for Sustainable Process Operation: Control Structure 利用激增能力实现可持续过程操作：控制结构

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-14 DOI: 10.1021/acs.iecr.4c03646

Aayush Gupta, Prakhar Srivastava, Nitin Kaistha

{"title":"Leveraging Surge Capacity for Sustainable Process Operation: Control Structure","authors":"Aayush Gupta, Prakhar Srivastava, Nitin Kaistha","doi":"10.1021/acs.iecr.4c03646","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03646","url":null,"abstract":"The impact of the material balance control structure on economic and sustainable process operation is evaluated using linear analysis as well as two rigorous case studies on an ester purification process and an acetone manufacturing process. Three alternative control structures with the throughput manipulator (TPM) at the fresh feed (CS1), at the feed to the first major unit operation inside the recycle loop (CS2), and at the bottleneck capacity constraint that limits maximum throughput (CS3) are evaluated. Dynamic results for backed-off operation at a given throughput (Mode I) and maximum throughput (Mode II) limited by a capacity constraint are obtained for realistic disturbances. The plantwide results show that CS3 and CS2, in that order, achieve significant Mode I energy savings (up to 13%) and higher Mode II maximum throughputs (up to 7%) compared to CS1 (conventional structure) as the active constraint control is significantly tighter due to the propagation of plantwide flow transients and nonlinearity out of the recycle loop. The use of supervisory MPC on top of CS1 recovers the economic loss only partially compared to CS2 and CS3 with their TPM inside the recycle loop. Based on the case studies, locating the TPM at the bottleneck constraint inside the recycle loop is strongly recommended.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"7 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142981634","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

Design and Component Contribution Study of MIL-100(Fe)-Derived Materials for Adsorption Removal of Antipyrine from Water MIL-100（Fe）衍生材料吸附去除水中安替比林的设计及组分贡献研究

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-14 DOI: 10.1021/acs.iecr.4c03828

Bolun Yu, Jun Chen, Quanzhang Liu, Shuoyang Li, Xiaohang Zhang, Bowen Liang, Zuhong Lin, Haipu Li, Jingjing Yao

{"title":"Design and Component Contribution Study of MIL-100(Fe)-Derived Materials for Adsorption Removal of Antipyrine from Water","authors":"Bolun Yu, Jun Chen, Quanzhang Liu, Shuoyang Li, Xiaohang Zhang, Bowen Liang, Zuhong Lin, Haipu Li, Jingjing Yao","doi":"10.1021/acs.iecr.4c03828","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03828","url":null,"abstract":"The use of metal–organic framework-derived materials for removing micropollutants from water is increasing, but precise composition control remains a challenge. In this study, 14 MIL-100(Fe)-derived materials were synthesized to adsorb and remove antipyrine (ANT) from water by optimizing the heating rate, pyrolysis temperature, and activation methods. The adsorbents demonstrated excellent ANT removal performance across a pH range of 3 to 11, as well as in complex water bodies. They also exhibited easy recovery and outstanding regeneration capabilities. Under the optimized conditions (i.e., ANT content: 10 mg/L, M-600–2 dosage: 0.1 g/L, and pH: 7), M-600-10 displayed the highest adsorption capacity (23.10 mg/g for ANT) while MIL-100(Fe) had limited adsorption capability (2.56 mg/g for ANT). The adsorption process was exothermic and spontaneous, influenced by both membrane diffusion and intraparticle diffusion, and followed the Freundlich and pseudo-second-order models. Despite variations in surface areas (75.70–261.91 m2/g), total pore volumes (0.2019–0.5984 cm3/g), and average pore sizes (7.47–13.99 nm), there was no strong linear relationship with adsorption capacity (7.47–15.99 mg/g). The major components, including Fe/pyrrolic N-doped graphene (PING), Fe3C/PING, Fe3O4/PING, and PING, had calculated adsorption energies of −0.94, −2.16, −0.79, and −2.24 eV, respectively, which correlated positively with Bader charge transfer numbers. The adsorbents relied on van der Waals forces for ANT adsorption, with PING exhibiting the strongest interactions and Fe3O4/PING exhibiting the weakest. These findings enhance the theoretical understanding of derived materials and expand their application in water purification.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"26 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142981635","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

Absorption of Acid Gases: Evaluation of Thermodynamic and Kinetic Aspects of an Aqueous Solution of 2-(2-Diethylaminoethoxy) Ethanol and 1,3-Dimethyl-2-imidazolidinone 酸性气体的吸收：2-（2-二乙基氨基乙氧基）乙醇和1,3-二甲基-2-咪唑烷酮水溶液热力学和动力学方面的评价

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-14 DOI: 10.1021/acs.iecr.4c03875

Christophe Coquelet, Alain Valtz, Frédérick de Meyer

引用次数: 0

Biomedical Applications of Metal–Organic Frameworks Revisited 再论金属有机框架的生物医学应用

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-13 DOI: 10.1021/acs.iecr.4c03698

Pelin Sezgin, Ezgi Gulcay-Ozcan, Marija Vučkovski, Aleksandra M. Bondžić, Ilknur Erucar, Seda Keskin

{"title":"Biomedical Applications of Metal–Organic Frameworks Revisited","authors":"Pelin Sezgin, Ezgi Gulcay-Ozcan, Marija Vučkovski, Aleksandra M. Bondžić, Ilknur Erucar, Seda Keskin","doi":"10.1021/acs.iecr.4c03698","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c03698","url":null,"abstract":"Metal–organic frameworks (MOFs) have been shown to be great alternatives to traditional porous materials in various chemical applications, and they have been very widely studied for biomedical applications in the past decade specifically for drug storage. After our review published in 2011 [Keskin and Kızılel, Ind. Eng. Chem. Res. 2011, 50 (4), 1799–1812, 10.1021/ie101312k], we have witnessed a very fast growth not only in the number and variety of MOFs but also in their usage across a broad spectrum of biomedical fields. With the recent integration of molecular modeling and data science approaches to the experimental studies, biomedical applications of MOFs have been significantly accelerated positioning them as pivotal components in the regenerative medicine, medical imaging, and diagnostics. In this review, we visited the diverse biomedical applications of MOFs considering the recent experimental and computational efforts on drug storage and delivery, bioimaging, and biosensing. We focused on the underlying mechanisms governing the molecular interactions between MOFs and biological systems and discussed both the opportunities and challenges in the field to highlight the potential of MOFs in advanced therapeutics for cancer and neurological diseases.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"23 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142975704","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

Modeling the Viscosity of Ionic Liquids and Their Mixtures Using ePC-SAFT and Free Volume Theory with an Ion-Based Approach 离子液体及其混合物的黏度建模：基于离子基方法的ePC-SAFT和自由体积理论

IF 4.2 3区工程技术

Industrial & Engineering Chemistry Research Pub Date : 2025-01-13 DOI: 10.1021/acs.iecr.4c04260

Zhida Zuo, Xiaohua Lu, Xiaoyan Ji

{"title":"Modeling the Viscosity of Ionic Liquids and Their Mixtures Using ePC-SAFT and Free Volume Theory with an Ion-Based Approach","authors":"Zhida Zuo, Xiaohua Lu, Xiaoyan Ji","doi":"10.1021/acs.iecr.4c04260","DOIUrl":"https://doi.org/10.1021/acs.iecr.4c04260","url":null,"abstract":"In this work, we developed the electrolyte perturbed-chain statistical associating fluids theory (ePC-SAFT) coupled with free volume theory (FVT) using an ion-based approach (i.e., treating IL cation and anion as distinct species) to model the viscosities of 72 ionic liquids (ILs) across various temperatures and pressures. To evaluate the model performance, we compared the ePC-SAFT-FVT model employing a molecular-based approach (i.e., treating IL as a single pure substance) developed in our previous work. The results indicate that the ion-based approach demonstrates desirable performance, achieving an average ARD of 8.73%. This is comparable to the molecular-based approach, which has an average ARD of 6.09%. Importantly, the ion-based approach requires fewer adjustable parameters, reducing the number from 216 to 81 for 72 ILs, and offers enhanced flexibility by allowing the combination of both cation and anion parameters for predictions. Additionally, the ion-specific ePC-SAFT-FVT model was employed to predict the viscosities of IL mixtures, which were then compared to experimental data of 19 IL mixtures. The findings reveal that the model effectively predicts the viscosity of most IL mixtures, achieving an average ARD of 9.1%. Furthermore, the ion-based approach demonstrates superior predictive performance compared to the molecule-specific ePC-SAFT-FVT model. This study indicates that the ePC-SAFT-FVT model, using an ion-based approach, reliably represents the viscosity of pure ILs and IL mixtures, leveraging the flexibility of cation and anion parameter combinations to enhance predictive capabilities.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"24 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142975652","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