{"title":"Comparative Study of Phase Equilibrium Modeling with Cubic and Association Equations of State","authors":"Kaiqi Li, Zhencheng Ye* and Xiaodong Liang*, ","doi":"10.1021/acs.jced.4c0020410.1021/acs.jced.4c00204","DOIUrl":null,"url":null,"abstract":"<p >Cubic and association equations of state are two of the most widely used types of thermodynamics models. In this work, we focused on comparing the predictive capabilities of three equations of state, namely, the original Peng–Robinson, the perturbed-chain SAFT, and SAFT-VR Mie, for modeling phase equilibria of diverse types of systems. Vapor–liquid equilibria predictions from these three equations of state were evaluated using a recently published benchmark database of 200 binary systems. In addition, we compared their capabilities in predicting the liquid–liquid equilibria of ternary mixtures and vapor–liquid equilibria of a quaternary mixture. The general conclusion is that the SAFT-VR Mie equation of state presents the best performance from an overall viewpoint, but the Peng–Robinson and perturbed-chain SAFT equations of state show respectively superior performance for some specific types of systems.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 12","pages":"4261–4279 4261–4279"},"PeriodicalIF":2.0000,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.4c00204","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Comparative Study of Phase Equilibrium Modeling with Cubic and Association Equations of State
Cubic and association equations of state are two of the most widely used types of thermodynamics models. In this work, we focused on comparing the predictive capabilities of three equations of state, namely, the original Peng–Robinson, the perturbed-chain SAFT, and SAFT-VR Mie, for modeling phase equilibria of diverse types of systems. Vapor–liquid equilibria predictions from these three equations of state were evaluated using a recently published benchmark database of 200 binary systems. In addition, we compared their capabilities in predicting the liquid–liquid equilibria of ternary mixtures and vapor–liquid equilibria of a quaternary mixture. The general conclusion is that the SAFT-VR Mie equation of state presents the best performance from an overall viewpoint, but the Peng–Robinson and perturbed-chain SAFT equations of state show respectively superior performance for some specific types of systems.
期刊介绍：
The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.
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