图文目录合集｜GEE Volume 6, Issue 3
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, SpainGreen 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。
Editorial
COSMO-based models
Chengna Dai（代成娜）, Zhiwen Qi（漆志文）, Zhigang Lei（雷志刚）, Jose Palomar
扫描获取全文
https://doi.org/10.1016/j.gee.2021.05.005Research highlight
COSMO-based models for predicting the gas solubility in polymers
Ruisong Zhu, Zhigang Lei*（雷志刚）
扫描获取全文
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）
扫描获取全文
https://doi.org/10.1016/j.gee.2020.11.024Molecular 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.
扫描获取全文
https://doi.org/10.1016/j.gee.2020.11.025Study 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.
扫描获取全文
https://doi.org/10.1016/j.gee.2020.08.001Chlorine 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.
扫描获取全文
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.
扫描获取全文
https://doi.org/10.1016/j.gee.2020.12.022Evaluation 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.
扫描获取全文
https://doi.org/10.1016/j.gee.2020.11.020Separation 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.
扫描获取全文
https://doi.org/10.1016/j.gee.2021.02.008Model-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.
扫描获取全文
https://doi.org/10.1016/j.gee.2020.12.017Reactive 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.
扫描获取全文
https://doi.org/10.1016/j.gee.2020.12.020Methyl 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].
扫描获取全文
https://doi.org/10.1016/j.gee.2020.12.021COSMO-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 LiuCOSMO-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.
扫描获取全文
https://doi.org/10.1016/j.gee.2020.12.011Machine 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.
扫描获取全文
https://doi.org/10.1016/j.gee.2020.12.019Extractive 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.
扫描获取全文
https://doi.org/10.1016/j.gee.2021.01.016文章解读
清华大学徐建鸿、王运东教授课题组：连续流反应器中离子液体[BMIM]Br催化高效合成碳酸丙烯酯
中科院山西煤化所王英雄研究员：三元低共熔溶剂中氨基葡萄糖脱水制含氮精细化学品研究
相关推荐