Thermodynamic and molecular insights into gas drying with ionic liquid − based mixed absorbents

Yu, Gangqiang; Dai, Chengna; Chen, Biaohua; Lei, Zhigang; Wei, Zhong; Chen, Kai

doi:10.1016/j.ces.2021.117382

Cited by 11 publications

(3 citation statements)

References 57 publications

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“…In addition, quantum chemistry calculations show that the hydrogen bond interaction between [NTf 2 ] − and H 2 O is the main reason for the efficient capture of water vapor by the IL [EMIM][NTf 2 ]. Furthermore, Yu et al explored the hydrogen bond interactions between TEG–H 2 O, [EMIM][NTf 2 ]–H 2 O, and TEG–[EMIM][NTf 2 ] using molecular dynamics simulation methods . Molecular dynamics simulation confirms that the hydrogen bond interaction plays an essential role in the VLE of binary or ternary systems.…”

Section: Gases Dehydrationmentioning

confidence: 99%

Condensable Gases Capture with Ionic Liquids

Chen

Lei

et al. 2023

Chem. Rev.

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Condensable gases are the sum of condensable and volatile steam or organic compounds, including water vapor, which are discharged into the atmosphere in gaseous form at atmospheric pressure and room temperature. Condensable toxic and harmful gases emitted from petrochemical, chemical, packaging and printing, industrial coatings, and mineral mining activities seriously pollute the atmospheric environment and endanger human health. Meanwhile, these gases are necessary chemical raw materials; therefore, developing green and efficient capture technology is significant for efficiently utilizing condensed gas resources. To overcome the problems of pollution and corrosion existing in traditional organic solvent and alkali absorption methods, ionic liquids (ILs), known as “liquid molecular sieves”, have received unprecedented attention thanks to their excellent separation and regeneration performance and have gradually become green solvents used by scholars to replace traditional absorbents. This work reviews the research progress of ILs in separating condensate gas. As the basis of chemical engineering, this review first provides a detailed discussion of the origin of predictive molecular thermodynamics and its broad application in theory and industry. Afterward, this review focuses on the latest research results of ILs in the capture of several important typical condensable gases, including water vapor, aromatic VOCs (i.e., BTEX), chlorinated VOC, fluorinated refrigerant gas, low-carbon alcohols, ketones, ethers, ester vapors, etc. Using pure IL, mixed ILs, and IL + organic solvent mixtures as absorbents also briefly expanded the related reports of porous materials loaded with an IL as adsorbents. Finally, future development and research directions in this exciting field are remarked.

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Section: Gases Dehydrationmentioning

confidence: 99%

Condensable Gases Capture with Ionic Liquids

Chen

Lei

et al. 2023

Chem. Rev.

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“…Furthermore, important physical and EHS-related properties (e.g., melting point, viscosity, toxicity, biodegradability) could be evaluated by empirical models or database searching to eliminate IL candidates that are unfavorable for practical application, giving a shortlist of promising candidates. For this shortlist of candidates, mechanistic studies such as quantum chemistry-based intermolecular interaction analyses or molecular dynamics simulations could be performed to shed insights into their potential functionality, while experiments could also be carried out to validate their practical separation performance. ,,− Process simulation based on the prescreened ILs could be performed in process simulators (e.g., Aspen Plus) to compare the process performance of different ILs, and finally, life cycle assessment (LCA) could be deployed to scrutinize the IL-based processes from the environmental and sustainability point of view.…”

Section: Representative Applications Of Computer-aided Il Screening A...mentioning

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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“…To the best of our knowledge, the first reports on the use of ILs as a desiccant source for LDACs were published by Luo et al, who demonstrated the feasibility of the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate ([C 2 mim][BF 4 ]) as a desiccant. , Subsequently, numerous reports − and reviews , on this topic were published. The most extensively investigated were the imidazolium ILs. , Choline ILs were also studied; it was demonstrated that choline (2-hydroxy- N,N,N- trimethylethan-1-aminium) alkylcarboxylates ([Ch][RCO 2 ]) can act as efficient desiccants .…”

Section: Introductionmentioning

confidence: 99%

On the Moisture Absorption Capability of Ionic Liquids

Itoh,

Kamada,

Nokami

et al. 2024

J. Phys. Chem. B

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Thermodynamic and molecular insights into gas drying with ionic liquid − based mixed absorbents

Cited by 11 publications

References 57 publications

Condensable Gases Capture with Ionic Liquids

Condensable Gases Capture with Ionic Liquids

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

On the Moisture Absorption Capability of Ionic Liquids

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