图文目录合集｜GEE Volume 6, Issue 3

Volume 6, Issue 3  SI: COSMO-Based Models

 Guest editors:

代成娜

Beijing University of Technology, China

雷志刚

Beijing Univeristy of Chemical Technology, China

漆志文

East China University of Science and Technology, China

Jose Palomar

Universidad Autónoma de Madrid, Spain

• Green Energy & Environment 第六卷第三期"COSMO-based Models"专刊已正式出版，客座编辑为代成娜教授、雷志刚教授、漆志文教授和Jose Palomar教授，2021年上半年出版任务已按时完成。

• 本期共收录文章16篇，其中editorial和research highlight各1篇，research paper14篇。扫描文章二维码即可获取全文，敬请阅读~部分文章中文详解将在近期推出，欢迎关注！

• 封面文章：北京工业大学徐瑞年教授团队研究论文——Chlorine drying with hygroscopic ionic liquids。

  封底文章：福州大学邱挺教授和杨臣教授团队研究论文——Machine learning-based ionic liquids design and process simulation for CO₂ separation from flue gas。

图文目录CONTENT

Editorial

COSMO-based models

Chengna Dai（代成娜）, Zhiwen Qi（漆志文）, Zhigang Lei（雷志刚）, Jose Palomar

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https://doi.org/10.1016/j.gee.2021.05.005

Research highlight

COSMO-based models for predicting the gas solubility in polymers

Ruisong Zhu, Zhigang Lei*（雷志刚）

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https://doi.org/10.1016/j.gee.2021.03.009

Research papers

Ionic liquids/deep eutectic solvents for CO₂ capture: Reviewing and evaluating

Yanrong Liu, Zhengxing Cai, Zhibo Zhang, Shaojuan Zeng, Fangfang Li, Xiangping Zhang, Yi Nie, Lei Zhang, Suojiang Zhang*（张锁江）, Xiaoyan Ji*（吉晓燕）

The CO₂ solubility (including Henry's constant) in ILs/DESs and the COSMO-RS models describing these properties were collected, and compared with the original and corrected COSMO-RS prediction results. Then the best CO₂ solubility and the performance of COSMO-RS models were achieved.

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https://doi.org/10.1016/j.gee.2020.11.024

Molecular interaction mechanism in the separation of a binary azeotropic system by extractive distillation with ionic liquid

Hong Li, Guanlun Sun, Dongyang Li, Li Xi*, Peng Zhou, Xinggang Li, Ji Zhang, Xin Gao*（高鑫）

The preferred ionic liquid screened by COSMO-RS is proved as a promising extracting agent in the extractive distillation of a binary azeotropic system. With quantum mechanics and molecular dynamics simulation, the separation mechanism of extractive distillation was explored from molecular level.

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https://doi.org/10.1016/j.gee.2020.11.025

Study of the toluene absorption capacity and mechanism of ionic liquids using COSMO-RS prediction and experimental verification

Chenglong Zhang, Jin Wu, Ruixue Wang*（王瑞雪）, En Ma, Liang Wu, Jianfeng Bai, Jingwei Wang

In the present study, the solubility of toluene in 816 ILs was predict by COSMO-RS, furthermore, the experimental verification and mechanism were discussed, which could provide a fundamental basis and practical data for the control and treatment of VOCs.

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https://doi.org/10.1016/j.gee.2020.08.001

Chlorine drying with hygroscopic ionic liquids

Gangqiang Yu, Chengna Dai, Bin Wu, Ning Liu, Biaohua Chen, Ruinian Xu*（徐瑞年）

A new Cl₂ drying technology with IL is proposed. The hygroscopic IL [EMIM][CH₃SO₃] is selected from various IL candidates as a very promising alternative absorbent to conventional concentrated sulfuric acid for highly efficient Cl₂ drying.

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https://doi.org/10.1016/j.gee.2020.10.022

[EMIM][DCA] as an entrainer for the extractive distillation of methanol-ethanol-water system

Shengli Liu, Zhenhang Wang, Ruisong Zhu, Zhigang Lei, Jiqin Zhu*（朱吉钦）

The COSMO-RS model was applied to screen out the appropriate entrainer and explain the separation mechanism. With the phase behaviors and energy consumption of separation process predicted according to UNIFAC model, this work ranges from molecular level to systematic scale.

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https://doi.org/10.1016/j.gee.2020.12.022

Evaluation of COSMO-RS for solid–liquid equilibria prediction of binary eutectic solvent systems

Zhen Song*（宋震）, Jingwen Wang, Kai Sundmacher

The solid–liquid equilibria prediction by COSMO-RS provides a promising way to the theoretical design of (deep) eutectic solvent. With the identified calculation option and applicability range of COSMO-RS, new eutectic solvents could be readily explored.

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https://doi.org/10.1016/j.gee.2020.11.020

Separation of n-heptane and tert-butanol by ionic liquids based on COSMO-SAC model

Zhengrun Chen, Hongru Zhang, Huiyuan Li, Ying Xu, Yuanyuan Shen, Zhaoyou Zhu, Jun Gao, Yixin Ma, Yinglong Wang*（王英龙）

Three imidazolium ionic liquids were determined from 100 ionic liquids by COSMO-SAC to separate n-heptane/tert-butanol system and further verified experimentally. 1-hexyl-3-methylimidazolium tetrafluoromethanesulfonate ([HMIM][OTF]) shows the best performance and its mechanism is explained by interaction energy and charge density.

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https://doi.org/10.1016/j.gee.2021.02.008

Model-based optimal design of phase change ionic liquids for efficient thermal energy storage

Huaiwei Shi, Xiang Zhang, Kai Sundmacher, Teng Zhou*（周腾）

Using the computer-aided molecular design (CAMD) method, the best phase-change ionic liquid [MPyEtOH][TfO] is identified for efficient thermal energy storage. This material shows a higher heat storage performance than the traditional phase-change material paraffin wax.

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https://doi.org/10.1016/j.gee.2020.12.017

Reactive extraction for intensifying 2-ethylhexyl acrylate synthesis using deep eutectic solvent [Im:2PTSA]

Ruizhuan Wang, Hao Qin, Jingwen Wang, Hongye Cheng*（成洪业）, Lifang Chen, Zhiwen Qi*（漆志文）

Reactive extraction is proposed for 2-ethylhexyl acrylate synthesis intensified by bifunctional deep eutectic solvent (DES), the role as catalyst and extractant is verified by thermodynamic analysis and kinetic modeling.

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https://doi.org/10.1016/j.gee.2020.12.020

Methyl chloride dehydration with ionic liquid based on COSMO-RS model

Zhenhang Wang, Shengli Liu, Yifan Jiang, Zhigang Lei, Jie Zhang*（张傑）, Ruisong Zhu, Jiwen Ren

The ionic liquid [EMIM][BF₄] with strong hydrophilic ability are used to dry methyl chloride gas. The two flashing operations are used to separate methyl chloride and water in the recovery process of the ionic liquid [EMIM][BF₄].

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https://doi.org/10.1016/j.gee.2020.12.021

COSMO-RS prediction and experimental verification of 1,5-pentanediamine extraction from aqueous solution by ionic liquids

Chenhao Jiang, Hongye Cheng*（成洪业）, Zexian Qin, Ruizhuan Wang, Lifang Chen, Chen Yang, Zhiwen Qi*（漆志文）, Xiucai Liu

COSMO-RS model was used to predict the performance of 200 ionic liquids in the extraction of 1,5-pentanediamine from aqueous solution. Experimental liquid–liquid equilibrium experiments demonstrated the effects of cation and anion on extraction performance and verified the reliability of COSMO-RS model in ionic liquid screening for 1,5-pentanediamine extraction.

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https://doi.org/10.1016/j.gee.2020.12.011

Machine learning-based ionic liquids design and process simulation for CO₂ separation from flue gas

Kai Wang, Huijin Xu, Chen Yang*（杨臣）, Ting Qiu*（邱挺）

The optimal ionic liquids are designed, selected and evaluated by the COSMO-RS model, support vector machine model and industrial process simulation, respectively, to apply for CO₂ separation from the flue gas.

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https://doi.org/10.1016/j.gee.2020.12.019

Extractive distillation of the benzene and acetonitrile mixture using an ionic liquid as the entrainer

Yichun Dong, Qingchun Yang, Zhiwei Li, Zhigang Lei*（雷志刚）

The suitable ionic liquid of the separation of the benzene and acetonitrile mixture by extractive distillation was selected by the COSMO-RS model, and 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF₄]) was considered as the suitable entrainer mainly due to its high selectivity, low viscosity, and low price.

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https://doi.org/10.1016/j.gee.2021.01.016

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