COSMO-based models for predicting the gas solubility in polymers

作     者：Ruisong Zhu Zhigang Lei Ruisong Zhu;Zhigang Lei

作者机构：State Key Laboratory of Chemical Resource EngineeringBeijing University of Chemical TechnologyBox 266Beijing100029China School of Chemistry and Chemical EngineeringShihezi UniversityShihezi832003China 

出 版 物：《Green Energy & Environment》 (绿色能源与环境（英文版）)

年 卷 期：2021年第6卷第3期

页      面：311-313页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：support of the AMS(Amsterdam Modeling Suite)2020 for free use provided by Software for Chemistry&Materials(SCM) 

主　　题：COSMO-based models Polymerized ionic liquids(PILs) Gas solubility 

摘      要：We like to highlight the extension of COSMO-based models(COSMO RS-FV and COSMO SAC-FV)to the prediction of gas solubility in polymers,including polymerized ionic liquids(PILs)for the first *** verify the applicability of COSMO-based models,the predicted values for gas solubility in both common polymers(CH_(4)/N_(2)+PEG)and PELs(CO_(2)+P[MATMA][BF_(4)]/P[VATMA][BF_(4)])were evaluated based on previous experimental *** was confirmed that the COSMO-RS(Klamt)model performs better than the COSMO-SAC model for common polymers,whereas the COSMO-RS(ADF-Lei 2018)exhibits the best predictions for *** moderately accurate predictions of COSMObased models demonstrate the high potential for predicting gas solubility in polymers.