Shihao Wu , Zhi Yang , Zhiqiang Yang , Ying Chen , Songping Mo , Xianglong Luo , Jianyong Chen , Yingzong Liang
{"title":"Development of a new parameterization strategy and GC parameters of halogenated hydrocarbons for PC-SAFT equation of state","authors":"Shihao Wu , Zhi Yang , Zhiqiang Yang , Ying Chen , Songping Mo , Xianglong Luo , Jianyong Chen , Yingzong Liang","doi":"10.1016/j.fluid.2024.114280","DOIUrl":null,"url":null,"abstract":"<div><div>Statistical Associating Fluid Theory (SAFT) equations of state (EoSs) have been extensively used in the prediction of fluid phase equilibria and thermodynamic properties. For each fluid, determining the component-dependent parameters typically involves fitting experimental data with a local optimization algorithm. SAFT-type EoSs are highly nonlinear due to the high-order functions used to describe different contribution terms. This nonlinearity leads to the presence of multiple local optima, making parameter optimization very sensitive to initial values. Hence, it is crucial to determine the starting point for the optimization process, yet little attention has been paid to how initial parameter sets are selected. In this paper, a method based on group contributions to establish an appropriate initial value for the optimization process is proposed and applied to Perturbed-Chain SAFT (PC-SAFT). The optimized PC-SAFT parameters for a total of 74 substances from 11 different chemical families have been evaluated. The fitting results for saturated pressure, liquid density, and vapor density showed overall average absolute relative deviations (AARD) of 0.050 %, 0.042 %, and 0.151 %, respectively. This paper also provided group contribution parameters for halogenated hydrocarbons to estimate PC-SAFT parameters. Additionally, an assessment of global and local optimization algorithms was conducted. The results demonstrate that the global algorithm not only requires longer computation time but also exhibits significantly lower accuracy compared to the local algorithm. The overall AARD for the global algorithm is 9.493 %, whereas for the local algorithm, it stands at 0.068 %.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"589 ","pages":"Article 114280"},"PeriodicalIF":2.8000,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fluid Phase Equilibria","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0378381224002553","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Statistical Associating Fluid Theory (SAFT) equations of state (EoSs) have been extensively used in the prediction of fluid phase equilibria and thermodynamic properties. For each fluid, determining the component-dependent parameters typically involves fitting experimental data with a local optimization algorithm. SAFT-type EoSs are highly nonlinear due to the high-order functions used to describe different contribution terms. This nonlinearity leads to the presence of multiple local optima, making parameter optimization very sensitive to initial values. Hence, it is crucial to determine the starting point for the optimization process, yet little attention has been paid to how initial parameter sets are selected. In this paper, a method based on group contributions to establish an appropriate initial value for the optimization process is proposed and applied to Perturbed-Chain SAFT (PC-SAFT). The optimized PC-SAFT parameters for a total of 74 substances from 11 different chemical families have been evaluated. The fitting results for saturated pressure, liquid density, and vapor density showed overall average absolute relative deviations (AARD) of 0.050 %, 0.042 %, and 0.151 %, respectively. This paper also provided group contribution parameters for halogenated hydrocarbons to estimate PC-SAFT parameters. Additionally, an assessment of global and local optimization algorithms was conducted. The results demonstrate that the global algorithm not only requires longer computation time but also exhibits significantly lower accuracy compared to the local algorithm. The overall AARD for the global algorithm is 9.493 %, whereas for the local algorithm, it stands at 0.068 %.
期刊介绍：
Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results.
Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
