{"title":"PC-SAFT状态方程在预测半结晶聚乙烯蒸汽溶解度中的应用","authors":"Joseph A. Moebus, Brian R. Greenhalgh","doi":"10.1002/mren.202200017","DOIUrl":null,"url":null,"abstract":"<p>This paper builds on the theoretical framework of the previous articles on the solubility of vapors in semicrystalline polyethylenes produced in the gas phase process. The present article clarifies the theoretical basis for an activity coefficient approach, which results from a constraint on the amorphous phase within semicrystalline polymers. This concept is coupled to an advanced equation of state for use in polyolefin reaction engineering, and presented in a modular way the procedure for computing the requisite thermodynamic quantities. A temperature dependence on polymer crystallinity is also introduced. In the interest of developing a more predictive model for solubility, the model using single pure gas isotherms are parameterized. The results demonstrate the ability to predict single and mixed gas absorption, including new data published herein. The validity of the model is further demonstrated through comparisons with literature studies on batch scale ethylene polymerization. Finally, how a simple correlation to standard polymer characteristics yields accurate predictions in the absence of measured data for parametrization is demonstrated.</p>","PeriodicalId":18052,"journal":{"name":"Macromolecular Reaction Engineering","volume":null,"pages":null},"PeriodicalIF":1.8000,"publicationDate":"2022-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Application of the PC-SAFT Equation of State to the Prediction of Vapor Solubility in Semicrystalline Polyethylenes\",\"authors\":\"Joseph A. Moebus, Brian R. Greenhalgh\",\"doi\":\"10.1002/mren.202200017\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>This paper builds on the theoretical framework of the previous articles on the solubility of vapors in semicrystalline polyethylenes produced in the gas phase process. The present article clarifies the theoretical basis for an activity coefficient approach, which results from a constraint on the amorphous phase within semicrystalline polymers. This concept is coupled to an advanced equation of state for use in polyolefin reaction engineering, and presented in a modular way the procedure for computing the requisite thermodynamic quantities. A temperature dependence on polymer crystallinity is also introduced. In the interest of developing a more predictive model for solubility, the model using single pure gas isotherms are parameterized. The results demonstrate the ability to predict single and mixed gas absorption, including new data published herein. The validity of the model is further demonstrated through comparisons with literature studies on batch scale ethylene polymerization. Finally, how a simple correlation to standard polymer characteristics yields accurate predictions in the absence of measured data for parametrization is demonstrated.</p>\",\"PeriodicalId\":18052,\"journal\":{\"name\":\"Macromolecular Reaction Engineering\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2022-08-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Macromolecular Reaction Engineering\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/mren.202200017\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"ENGINEERING, CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Macromolecular Reaction Engineering","FirstCategoryId":"5","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mren.202200017","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
Application of the PC-SAFT Equation of State to the Prediction of Vapor Solubility in Semicrystalline Polyethylenes
This paper builds on the theoretical framework of the previous articles on the solubility of vapors in semicrystalline polyethylenes produced in the gas phase process. The present article clarifies the theoretical basis for an activity coefficient approach, which results from a constraint on the amorphous phase within semicrystalline polymers. This concept is coupled to an advanced equation of state for use in polyolefin reaction engineering, and presented in a modular way the procedure for computing the requisite thermodynamic quantities. A temperature dependence on polymer crystallinity is also introduced. In the interest of developing a more predictive model for solubility, the model using single pure gas isotherms are parameterized. The results demonstrate the ability to predict single and mixed gas absorption, including new data published herein. The validity of the model is further demonstrated through comparisons with literature studies on batch scale ethylene polymerization. Finally, how a simple correlation to standard polymer characteristics yields accurate predictions in the absence of measured data for parametrization is demonstrated.
期刊介绍:
Macromolecular Reaction Engineering is the established high-quality journal dedicated exclusively to academic and industrial research in the field of polymer reaction engineering.