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首页> 外文期刊>Fluid Phase Equilibria >The Cubic-Two-State Equation of State: Cross-associating mixtures and Monte Carlo study of self-associating prototypes
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The Cubic-Two-State Equation of State: Cross-associating mixtures and Monte Carlo study of self-associating prototypes

机译：立方二态状态方程：交叉关联的混合物和自关联原型的蒙特卡洛研究

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A new equation of state for associating fluids has recently been presented by Medeiros and Tellez-Arredondo, the Cubic-Two-State Equation of State (CTS EoS)[Ind. Eng. Chem. Res. 47 (2008) 5723]. This equation arises from the coupling of the Soave-Redlich-Kwong EoS (SRK) with an association term from a two-state association model. The CTS EoS is polynomial in volume and it is able to describe vapor pressures and molar volume of associating fluids such as water, alcohol and phenol, among others. The equation is also able to describe the liquid-vapor equilibria of their mixtures with alkanes. In this paper,the physical and thermodynamic foundations of the CTS EoS are further investigated. In order to verify its applicability for cross-associating systems, the equation was employed in the prediction of phase equilibria behavior of binary alcohol-alcohol and water-alcohol mixtures. Very good agreement between predictions and experimental phase equilibria data was obtained with very simple combining rules and only one adjustable binary parameter. No additional parameters were necessary to describe ternary systems. With the purpose of checking the model's hypothesis and limitations, the two-state association term was coupled with the hard sphere Carnahan-Starling EoS, forming the CS-TS equation and the association characteristic parameters were determined theoretically for prototype association fluids. Monte Carlo NPT simulations of such fluids were performed and the results were compared with the equation's predictions. The CS-TS was able to describe qualitatively the pvT behavior of the prototype; nevertheless, it is not as accurate as those predictions obtained from the combination CS with Wertheim's association term. It seems that, when adjusting parameters of the CTS EoS to real substances, the discrepancies between the predicted and the real association contribution are dissipated among other adjustable parameters, specially on the dispersive term of the SRK equation. Finally, it is shown that CTS EoS isotherms can only have one or three real bigger roots than the co-volume for positive pressures, similar to cubic equations of state, and then it has the desirable form to describe vapor-liquid phase equilibria of associating compounds mixtures.
机译：Medeiros和Tellez-Arredondo最近提出了一种新的流体缔合状态方程，即立方二态状态方程（CTS EoS）[Ind。 。化学Res。 47（2008）5723]。该方程式源自Soave-Redlich-Kwong EoS（SRK）与来自两个状态的关联模型的关联项的耦合。 CTS EoS的体积是多项式，它能够描述蒸气压和缔合流体（例如水，酒精和苯酚等）的摩尔体积。该方程还能够描述它们与烷烃的混合物的液体-蒸汽平衡。本文进一步研究了CTS EoS的物理和热力学基础。为了验证其在交叉缔合体系中的适用性，将该方程用于预测二元醇-醇和水-醇混合物的相平衡行为。通过非常简单的组合规则和仅一个可调节的二元参数，就获得了预测值与实验相平衡数据之间的良好一致性。描述三元系统不需要其他参数。为了检查模型的假设和局限性，将二态缔合项与硬球Carnahan-Starling EoS耦合，形成CS-TS方程，并从理论上确定了原型缔合流体的缔合特征参数。对此类流体进行了蒙特卡洛NPT模拟，并将结果与​​方程式的预测进行了比较。 CS-TS能够定性描述原型的pvT行为。但是，它不如结合CS和Wertheim的联想词所获得的预测那样准确。看起来，当将CTS EoS的参数调整为实际物质时，预测和实际关联贡献之间的差异会在其他可调整参数中消除，特别是在SRK方程的色散项中。最后，表明CTS EoS等温线只能具有比正压同体积大一到三个实数的根，这与立方状态方程相似，然后它具有描述缔合的汽液相平衡的理想形式化合物混合物。

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