Systematic screening of bifunctional ionic liquid for intensifying esterification of methyl heptanoate in the reactive extraction process

Wang, Ruizhuan; Chen, Guzhong; Qin, Hao; Cheng, Hongye; Chen, Lifang; Qi, Zhiwen

doi:10.1016/j.ces.2021.116888

Cited by 19 publications

(5 citation statements)

References 36 publications

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“…Lei et al expanded the initial UNIFAC model from traditional solvents to IL systems, producing the latest parameter matrix of UNIFAC models for ILs (Figure ) that encompasses the most comprehensive parameters, including 75 primary groups and 130 subgroups, spanning broad pressure and temperature ranges of 0.01–500.0 bar and 243–453 K, respectfully. − The UNIFAC model has been widely embraced by researchers as a valuable tool for predicting the activity coefficients of mixed systems involving ILs or conventional solvents. , Currently, the UNIFAC model has emerged as one of the most extensively utilized thermodynamic models for quantitatively estimating phase equilibrium behavior, such as the gas–liquid equilibrium (GLE), VLE, and LLE, in IL systems. − …”

Section: Predictive Molecular Thermodynamic Modelsmentioning

confidence: 99%

Hydrocarbon Extraction with Ionic Liquids

Yu,

Dai,

Liu

et al. 2024

Chem. Rev.

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Separation and reaction processes are key components employed in the modern chemical industry, and the former accounts for the majority of the energy consumption therein. In particular, hydrocarbon separation and purification processes, such as aromatics extraction, desulfurization, and denitrification, are challenging in petroleum refinement, an industrial cornerstone that provides raw materials for products used in human activities. The major technical shortcomings in solvent extraction are volatile solvent loss, product entrainment leading to secondary pollution, low separation efficiency, and high regeneration energy consumption due to the use of traditional organic solvents with high boiling points as extraction agents. Ionic liquids (ILs), a class of designable functional solvents or materials, have been widely used in chemical separation processes to replace conventional organic solvents after nearly 30 years of rapid development. Herein, we provide a systematic and comprehensive review of the state-of-the-art progress in ILs in the field of extractive hydrocarbon separation (i.e., aromatics extraction, desulfurization, and denitrification) including (i) molecular thermodynamic models of IL systems that enable rapid large-scale screening of IL candidates and phase equilibrium prediction of extraction processes; (ii) structure–property relationships between anionic and cationic structures of ILs and their separation performance (i.e., selectivity and distribution coefficients); (iii) IL-related extractive separation mechanisms (e.g., the magnitude, strength, and sites of intermolecular interactions depending on the separation system and IL structure); and (iv) process simulation and design of IL-related extraction at the industrial scale based on validated thermodynamic models. In short, this Review provides an easy-to-read exhaustive reference on IL-related extractive separation of hydrocarbon mixtures from the multiscale perspective of molecules, thermodynamics, and processes. It also extends to progress in IL analogs, deep eutectic solvents (DESs) in this research area, and discusses the current challenges faced by ILs in related separation fields as well as future directions and opportunities.

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Section: Predictive Molecular Thermodynamic Modelsmentioning

confidence: 99%

Hydrocarbon Extraction with Ionic Liquids

Yu,

Dai,

Liu

et al. 2024

Chem. Rev.

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“…7,8 At present, The UNIFAC model has become one of the most widely applied thermodynamic models for quantitatively predicting thermodynamic properties, such as GLE, VLE, and LLE of the systems containing ILs. [9][10][11][12][13] The original UNIFAC equation describing the activity coefficient is given by…”

Section: Original Unifac Modelmentioning

confidence: 99%

Predictive molecular thermodynamic models for ionic liquids

Wei

Chen

et al. 2022

AIChE Journal

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Predictive molecular thermodynamic models can bridge the gap between the microscopic molecular level and macroscopic system scale. Over the past few decades, ionic liquids (ILs), as a class of green solvents and functional materials, have received widespread research interest in the field of chemical processing owing to their unique physicochemical merits. This review aims to provide an easy‐to‐read and exhaustive reference regarding state‐of‐the‐art predictive thermodynamic models for ILs, with more focuses on UNIFAC‐ and COSMO‐based models and various applications involving phase equilibrium prediction, guidance for IL screening and design, and building equilibrium stage models for separation processes. This review provides a theoretical perspective on the structure–property relationships between molecular structures and phase behaviors for the systems and the constituted components covering a multi‐scale viewpoint from molecular level to industrial scale. Moreover, the predictive capacities of different thermodynamic models are comprehensively compared.

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“…One type of extensively studied application of ILs is to replace traditional organic solvents in different separation processes including gas absorption, − extractive desulfurization and denitrogenation of fuel oils, , extraction of bioactive compounds, , extraction of metal ions, − removal of contaminants from wastewater, − etc . Another type is to employ ILs in different organic transformations as reaction media and/or as catalysts to modify catalytic activity and recyclability, for example, substitutions, additions, acid-catalyzed reactions, base-catalyzed reactions, and transition-metal-catalyzed reactions. ,− A third type is to utilize ILs for energy storage and conversion materials and devices, such as phase change materials, − electrolyte and electrode materials for batteries, and supercapacitors. − It is hardly possible to present a full list of potential applications of ILs, and the ones mentioned here are only some typical examples. However, despite the great interests that ILs have sparked, the choice of IL as the key decision in designing a specific IL-based process still heavily relies on the experimental test of a small number of candidates in most cases.…”

Section: Introductionmentioning

confidence: 99%

Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media: A Review from Fundamentals to Applications

Song,

Chen,

Cheng

et al. 2023

Chem. Rev.

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The unique physicochemical properties, flexible structural tunability, and giant chemical space of ionic liquids (ILs) provide them a great opportunity to match different target properties to work as advanced process media. The crux of the matter is how to efficiently and reliably tailor suitable ILs toward a specific application. In this regard, the computer-aided molecular design (CAMD) approach has been widely adapted to cover this family of high-profile chemicals, that is, to perform computer-aided IL design (CAILD). This review discusses the past developments that have contributed to the state-of-the-art of CAILD and provides a perspective about how future works could pursue the acceleration of the practical application of ILs. In a broad context of CAILD, key aspects related to the forward structure−property modeling and reverse molecular design of ILs are overviewed. For the former forward task, diverse IL molecular representations, modeling algorithms, as well as representative models on physical properties, thermodynamic properties, among others of ILs are introduced. For the latter reverse task, representative works formulating different molecular design scenarios are summarized. Beyond the substantial progress made, some future perspectives to move CAILD a step forward are finally provided.

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Systematic screening of bifunctional ionic liquid for intensifying esterification of methyl heptanoate in the reactive extraction process

Cited by 19 publications

References 36 publications

Hydrocarbon Extraction with Ionic Liquids

Hydrocarbon Extraction with Ionic Liquids

Predictive molecular thermodynamic models for ionic liquids

Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media: A Review from Fundamentals to Applications

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