A. V. Frolkova, V. G. Fertikova, E. Rytova, A. Frolkova
{"title":"基于不同实验数据集的相平衡模型的充分性评价","authors":"A. V. Frolkova, V. G. Fertikova, E. Rytova, A. Frolkova","doi":"10.32362/2410-6593-2021-16-6-457-464","DOIUrl":null,"url":null,"abstract":"Objectives. The purpose of the paper is to compare the adequacy of mathematical models of vapor–liquid equilibrium (VLE) and their ability to reproduce the phase behavior of the ternary system benzene–cyclohexane–chlorobenzene using different experimental data sets to evaluate binary interaction parameters.Methods. The research methodologies were mathematical modeling of VLE in the Aspen Plus V.10.0 software package using activity coefficient models (Non-Random Two-Liquid (NRTL), Wilson) and the Universal quasichemical Functional-group Activity Coefficients (UNIFAC) group model, which allows for independent information. For the benzene–cyclohexane–chlorobenzene ternary system, the use of the NRTL equation is warranted because it provides a better description of the VLE experimental data.Results. The diagram construction of the constant volatility of cyclohexane relative to benzene lines revealed three topological structures. Only one of them can be considered reliable because it corresponds to the experimental data and coincides with the UNIFAC model diagram constructed based on independent UNIFAC model data. The results indicate that to study systems containing components with similar properties, it is necessary to improve the description quality of the available data sets (the relative error should not exceed 1.5%).Conclusions. The reproduction of the thermodynamic features of various manifolds in the composition simplex obtained by processing direct VLE data can be used to supplement the adequacy of the model. For the cyclohexane–benzene–chlorobenzene system, the best NRTL equation parameters are those regressed from the extensive experimental VLE data available in the literature for the ternary system as a whole.","PeriodicalId":12215,"journal":{"name":"Fine Chemical Technologies","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Evaluation of the adequacy of phase equilibria modeling based on various sets of experimental data\",\"authors\":\"A. V. Frolkova, V. G. Fertikova, E. Rytova, A. Frolkova\",\"doi\":\"10.32362/2410-6593-2021-16-6-457-464\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Objectives. The purpose of the paper is to compare the adequacy of mathematical models of vapor–liquid equilibrium (VLE) and their ability to reproduce the phase behavior of the ternary system benzene–cyclohexane–chlorobenzene using different experimental data sets to evaluate binary interaction parameters.Methods. The research methodologies were mathematical modeling of VLE in the Aspen Plus V.10.0 software package using activity coefficient models (Non-Random Two-Liquid (NRTL), Wilson) and the Universal quasichemical Functional-group Activity Coefficients (UNIFAC) group model, which allows for independent information. For the benzene–cyclohexane–chlorobenzene ternary system, the use of the NRTL equation is warranted because it provides a better description of the VLE experimental data.Results. The diagram construction of the constant volatility of cyclohexane relative to benzene lines revealed three topological structures. Only one of them can be considered reliable because it corresponds to the experimental data and coincides with the UNIFAC model diagram constructed based on independent UNIFAC model data. The results indicate that to study systems containing components with similar properties, it is necessary to improve the description quality of the available data sets (the relative error should not exceed 1.5%).Conclusions. The reproduction of the thermodynamic features of various manifolds in the composition simplex obtained by processing direct VLE data can be used to supplement the adequacy of the model. For the cyclohexane–benzene–chlorobenzene system, the best NRTL equation parameters are those regressed from the extensive experimental VLE data available in the literature for the ternary system as a whole.\",\"PeriodicalId\":12215,\"journal\":{\"name\":\"Fine Chemical Technologies\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-01-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Fine Chemical Technologies\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.32362/2410-6593-2021-16-6-457-464\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fine Chemical Technologies","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.32362/2410-6593-2021-16-6-457-464","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 2
摘要
目标。本文的目的是比较气液平衡(VLE)数学模型的充分性及其在用不同的实验数据集来评估二元相互作用参数时再现三元体系苯-环己烷-氯苯相行为的能力。研究方法是在Aspen Plus V.10.0软件包中使用活度系数模型(非随机双液(NRTL), Wilson)和通用准化学官能团活度系数(UNIFAC)组模型对VLE进行数学建模,允许独立信息。对于苯-环己烷-氯苯三元体系,使用NRTL方程是有必要的,因为它能更好地描述VLE实验数据。环己烷相对于苯的恒挥发性谱图显示了三种拓扑结构。其中只有一个与实验数据相对应,且与基于独立UNIFAC模型数据构建的UNIFAC模型图吻合,可以认为是可靠的。结果表明,要研究含有相似性质成分的系统,必须提高可用数据集的描述质量(相对误差不超过1.5%)。通过直接VLE数据处理得到的组成单纯形中各种流形的热力学特征的再现可以用来补充模型的充分性。对于环己烷-苯-氯苯体系,最好的NRTL方程参数是根据文献中广泛的实验VLE数据对整个三元体系进行回归的。
Evaluation of the adequacy of phase equilibria modeling based on various sets of experimental data
Objectives. The purpose of the paper is to compare the adequacy of mathematical models of vapor–liquid equilibrium (VLE) and their ability to reproduce the phase behavior of the ternary system benzene–cyclohexane–chlorobenzene using different experimental data sets to evaluate binary interaction parameters.Methods. The research methodologies were mathematical modeling of VLE in the Aspen Plus V.10.0 software package using activity coefficient models (Non-Random Two-Liquid (NRTL), Wilson) and the Universal quasichemical Functional-group Activity Coefficients (UNIFAC) group model, which allows for independent information. For the benzene–cyclohexane–chlorobenzene ternary system, the use of the NRTL equation is warranted because it provides a better description of the VLE experimental data.Results. The diagram construction of the constant volatility of cyclohexane relative to benzene lines revealed three topological structures. Only one of them can be considered reliable because it corresponds to the experimental data and coincides with the UNIFAC model diagram constructed based on independent UNIFAC model data. The results indicate that to study systems containing components with similar properties, it is necessary to improve the description quality of the available data sets (the relative error should not exceed 1.5%).Conclusions. The reproduction of the thermodynamic features of various manifolds in the composition simplex obtained by processing direct VLE data can be used to supplement the adequacy of the model. For the cyclohexane–benzene–chlorobenzene system, the best NRTL equation parameters are those regressed from the extensive experimental VLE data available in the literature for the ternary system as a whole.