Modeling derivative properties and binary mixtures with CO₂ using the CPA and the quadrupolar CPA equations of state

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• 作者：Martin G. Bjø ; rner ; ^{mgabj@kt.dtu.dk" class="auth_mail" title="E-mail the corresponding author} ; Georgios M. Kontogeorgis
• 关键词：Equation of state ; CPA ; Quadrupole ; CO2 ; Acid gas ; Association
• 刊名：Fluid Phase Equilibria
• 出版年：2016
• 出版时间：25 January 2016
• 年：2016
• 卷：408
• 期：Complete
• 页码：151-169
• 全文大小：1637 K

文摘

The cubic plus association (CPA) equation of state (EoS) is extended to include quadrupolar interactions. The quadrupolar term is based on a modification of the perturbation terms by Larsen et al. (1977) [5] for a hard sphere fluid with a symmetric point quadrupole moment. The new quadrupolar CPA (qCPA) can be used without introducing any additional pure compound parameters. Alternatively a single additional adjustable parameter can be employed.

To evaluate qCPA several pure compound properties are predicted. The model is furthermore evaluated for its ability to predict and correlate binary vapor–liquid equilibria (VLE) and liquid–liquid equilibria (LLE) of mixtures containing CO₂ and hydrocarbons, water, alcohols, or selected quadrupolar compounds.

The results indicate that most pure compound property predictions are satisfactory but similar to other CPA approaches. When binary mixtures are considered, qCPA appear to offer a systematic improvement as compared to the cases where quadrupolar interactions are ignored. This improvement is particularly pronounced when mixtures of CO₂ and hydrocarbons are considered, where the model is almost fully predictive. Using the same modeling approach qCPA can accurately correlate both the phase behaviour of CO₂ + hydrocarbon mixtures as well as mixtures of CO₂ + a self-associating compound.