Fluid-phase coexistence for the oxidation of CO2 expanded cyclohexane: Experiment, molecular simulation, and COSMO-SAC

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题名:	Fluid-phase coexistence for the oxidation of CO2 expanded cyclohexane: Experiment, molecular simulation, and COSMO-SAC
作者:	謝介銘;Merker, T.;Hsieh, C.-M.;Lin, S.-T.;Hasse, H.;Vrabec, J.
贡献者:	工學院化學工程與材料工程學系
关键词:	carbon dioxide;conductor-like screening model;COSMO-SAC;cyclohexane;cyclohexanol;cyclohexanone;experiment;gas solubility;Henry's law constant;molecular simulation;oxygen;Peng-Robinson equation of state
日期:	2013-06-01
上传时间:	2026-04-21 14:10:40 (UTC+8)
出版者:	Wiley-Blackwell;Blackwell Publishing Ltd
摘要:	摘要： The gas solubility of pure oxygen and of pure carbon dioxide as well as of their gaseous mixture are measured in the ternary liquid mixture cyclohexane + cyclohexanone + cyclohexanol at 313.6 K with a high‐pressure view‐cell technique using the synthetic method. The new experimental data are used to assess the capability of molecular simulation and conductor‐like screening model (COSMO)‐SAC to predict multicomponent fluid‐phase coexistence behavior. These methods are also compared systematically on the basis of experimental binary fluid‐phase coexistence data. In that comparison also the Peng–Robinson (PR) equation of state is included as a reference. Molecular simulation and COSMO‐SAC yield good results and are found to be far superior to the PR equation of state both in predictive and in adjusted mode. © 2013 American Institute of Chemical Engineers AIChE J, 59: 2236–2250, 2013 其他題名： AIChE J 出版者： Blackwell Publishing Ltd 出版日期： 2013-06 出處： AIChE journal, 2013-06, Vol.59 (6), p.2236-2250 資源來源： Wiley Online Library - AutoHoldings Journals 版權： Copyright © 2013 American Institute of Chemical Engineers (AIChE) 識別號： ISSN: 0001-1541 識別號： ISSN: 1547-5905 識別號： EISSN: 1547-5905 識別號： DOI: 10.1002/aic.13986
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