{"title":"结合 GC-PC-SAFT 状态方程的相平衡预测建立棕榈酸加氢脱氧的动力学模型","authors":"Mariana Afonso Pinto Pedroza , Iuri Soter Viana Segtovich , Mônica Antunes Pereira da Silva","doi":"10.1016/j.fluid.2024.114236","DOIUrl":null,"url":null,"abstract":"<div><div>In this work, we investigated the phase equilibria and the kinetics of palmitic acid hydrodeoxygenation over Pt/C to produce liquid hydrocarbons as drop-in biofuels. To describe the reaction mixture in detail, the binary interaction parameters of water/hydrogen, water/palmitic acid, water/n-hexadecane, and water/hexadecan-1-ol were estimated for a group contribution model based on the PC-SAFT equation of state using experimental solubility data taken from literature. Kinetic modeling using a power law model based on concentrations, a power law model based on fugacities, and a coupled VLE/power-law model were conducted to evaluate the effects of considering the non-ideality and the phase equilibria of the system. Under the operational conditions studied, the power law model based on concentrations was deemed more suitable to describe the process since it provided a faster implementation and similar outcomes compared to the fugacity-based and the VLE coupled models.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"588 ","pages":"Article 114236"},"PeriodicalIF":2.8000,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Kinetic modeling of palmitic acid hydrodeoxygenation incorporating phase-equilibria predictions from the GC-PC-SAFT equation of state\",\"authors\":\"Mariana Afonso Pinto Pedroza , Iuri Soter Viana Segtovich , Mônica Antunes Pereira da Silva\",\"doi\":\"10.1016/j.fluid.2024.114236\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In this work, we investigated the phase equilibria and the kinetics of palmitic acid hydrodeoxygenation over Pt/C to produce liquid hydrocarbons as drop-in biofuels. To describe the reaction mixture in detail, the binary interaction parameters of water/hydrogen, water/palmitic acid, water/n-hexadecane, and water/hexadecan-1-ol were estimated for a group contribution model based on the PC-SAFT equation of state using experimental solubility data taken from literature. Kinetic modeling using a power law model based on concentrations, a power law model based on fugacities, and a coupled VLE/power-law model were conducted to evaluate the effects of considering the non-ideality and the phase equilibria of the system. Under the operational conditions studied, the power law model based on concentrations was deemed more suitable to describe the process since it provided a faster implementation and similar outcomes compared to the fugacity-based and the VLE coupled models.</div></div>\",\"PeriodicalId\":12170,\"journal\":{\"name\":\"Fluid Phase Equilibria\",\"volume\":\"588 \",\"pages\":\"Article 114236\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-25\",\"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/S0378381224002115\",\"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}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fluid Phase Equilibria","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0378381224002115","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}
Kinetic modeling of palmitic acid hydrodeoxygenation incorporating phase-equilibria predictions from the GC-PC-SAFT equation of state
In this work, we investigated the phase equilibria and the kinetics of palmitic acid hydrodeoxygenation over Pt/C to produce liquid hydrocarbons as drop-in biofuels. To describe the reaction mixture in detail, the binary interaction parameters of water/hydrogen, water/palmitic acid, water/n-hexadecane, and water/hexadecan-1-ol were estimated for a group contribution model based on the PC-SAFT equation of state using experimental solubility data taken from literature. Kinetic modeling using a power law model based on concentrations, a power law model based on fugacities, and a coupled VLE/power-law model were conducted to evaluate the effects of considering the non-ideality and the phase equilibria of the system. Under the operational conditions studied, the power law model based on concentrations was deemed more suitable to describe the process since it provided a faster implementation and similar outcomes compared to the fugacity-based and the VLE coupled models.
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.
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