Addition of the Sulfur Dioxide Group (SO2), the Oxygen Group (O2), and the Nitric Oxide Group (NO) to the E-PPR78 Model

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• 作者：Xiaochun Xu ; Romain Privat ; Jean-No毛l Jaubert
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2015
• 出版时间：September 30, 2015
• 年：2015
• 卷：54
• 期：38
• 页码：9494-9504
• 全文大小：746K
• ISSN：1520-5045

文摘

The E-PPR78 model is a predictive version of the widely used Peng鈥揜obinson equation of state in which the binary interaction parameters are estimated by a group-contribution method. With the 24 groups available before the writing of this paper, such a model could be used to predict fluid phase equilibrium of systems containing hydrocarbons, permanent gases (CO₂, N₂, H₂S, H₂, CO, He, and Ar), mercaptans, alkenes, and water. During the process of the Carbon dioxide Capture and Storage (CCS), it is often necessary to know thermodynamic properties of mixtures containing carbon dioxide, water, hydrocarbons, and trace gases, such as nitrogen, argon, hydrogen, carbon monoxide, sulfur dioxide, oxygen, or nitric oxide. Basically, except sulfur dioxide, oxygen, and nitric oxide, most components encountered in systems regarding CCS processes could be modeled with the E-PPR78 model. So in order to predict the phase behavior and estimate energetic properties (e.g., enthalpy or heat capacity changes on mixing) of such systems, the applicability range of the E-PPR78 model is extended through the addition of three new groups: 鈥淪O₂,鈥?鈥淥₂,鈥?and 鈥淣O.鈥?/p> The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.iecr.5b02639.

• Group-interaction parameters: (A_kl = A_lk)/MPa and (B_kl = B_lk)/MPa (file/ie5b02639_si_001.pdf" class="ext-link">PDF)