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首页> 外文期刊>Fluid Phase Equilibria >Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part II: Binary mixtures with CO2
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Modeling phase equilibria for acid gas mixtures using the CPA equation of state. Part II: Binary mixtures with CO2

机译：使用CPA状态方程建模酸性气体混合物的相平衡。第二部分：与二氧化碳的二元混合物

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In Part I of this series of articles, the study of H_2S mixtures has been presented with CPA. In this study the phase behavior of CO_2 containing mixtures is modeled. Binary mixtures with water, alcohols, glycols and hydrocarbons are investigated. Both phase equilibria (vapor-liquid and liquid-liquid) and densities are considered for the mixtures involved. Different approaches for modeling pure CO_2 and mixtures are compared. CO_2 is modeled as non self-associating fluid, or as self-associating component having two, three and four association sites. Moreover, when mixtures of CO_2 with polar compounds (water, alcohols and glycols) are considered, the importance of cross-association is investigated. The cross-association is accounted for either via combining rules or using a cross-solvation energy obtained from experimental spectroscopic or calorimetric data or from ab initio calculations. In both cases two adjustable parameters are used when solvation is explicitly accounted for. The performance of CPA using the various modeling approaches for CO_2 and its interactions is presented and discussed, comparatively to various recent published investigations. It is shown that overall very good correlation is obtained for binary mixtures of CO_2 and water or alcohols when the solvation between CO_2 and the polar compound is explicitly accounted for, whereas the model is less satisfactory when CO_2 is treated as self-associating compound.
机译：在本系列文章的第一部分中，已经使用CPA进行了H_2S混合物的研究。在这项研究中，对含CO_2混合物的相行为进行了建模。研究了与水，醇，二醇和烃的二元混合物。对于所涉及的混合物，均考虑了相平衡（气-液和液-液）和密度。比较了建模纯CO_2和混合物的不同方法。将CO_2建模为非自缔合流体，或建模为具有两个，三个和四个缔合位点的自缔合组分。此外，当考虑到CO_2与极性化合物（水，醇和二醇）的混合物时，研究了交联的重要性。可以通过组合规则或使用从实验光谱或量热数据或从头算获得的互溶剂来解决交叉关联问题。在这两种情况下，当明确考虑溶剂化时，都使用两个可调参数。与最近发表的各种研究相比，本文介绍并讨论了使用针对CO_2及其相互作用的各种建模方法的CPA的性能。结果表明，当明确考虑到CO_2与极性化合物之间的溶剂化作用时，CO_2与水或醇的二元混合物总体上具有很好的相关性，而当CO_2被视为自缔合化合物时，该模型就不那么令人满意。

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