Cubic-two-state equation of state for modeling liquid-liquid and vapor-liquid equilibria of nitriles + hydrocarbons or water mixtures

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2024-05-16 DOI:10.1016/j.fluid.2024.114131

Milton Medeiros , Anayelsi Salinas-Gómez , Fernando García-Sanchez

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Abstract

The cubic-two-state (CTS) equation of state (EoS) was employed for modeling the liquid-liquid and vapor-liquid equilibria of nitriles + hydrocarbons (alkanes and aromatics) or water mixtures. For nitriles, the five pure compound parameters were determined by fitting the model simultaneously to experimental saturation pressure, density of saturated liquid, enthalpy of vaporization and liquid-liquid equilibrium data when mixed with n-dodecane. For alkanes, the pure parameters were those determined from conventional corresponding states correlations for Soave-Redlich-Kwong EoS. The van der Waals mixing and combining rules were applied for dispersive parameter and covolume, with a temperature-dependent binary parameter. In the case of nitrile mixtures with aromatics and water, cross-association were considered with the previously published CTS combining rules, and no association binary parameters were required. The correlations were very good in all cases. The model was also able to predict selective extraction of sulfur compounds (benzothyophene and benzothyophene 1,1-oxide) from alkanes. Because of its simplicity, therefore, the CTS EoS is a very attractive option for process simulation involving this class of mixtures.

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用于模拟腈+烃或水混合物的液-液和汽-液平衡的立方两态状态方程

采用立方两态（CTS）状态方程（EoS）来模拟腈类+烃类（烷烃和芳烃）或水混合物的液-液和汽-液平衡。对于腈类，通过同时拟合实验饱和压力、饱和液体密度、汽化焓和与正十二烷混合时的液液平衡数据，确定了五个纯化合物参数。对于烷烃，纯参数是根据 Soave-Redlich-Kwong EoS 的传统相应状态相关性确定的。范德瓦耳斯混合和结合规则适用于分散参数和共容参数，二元参数随温度变化。在腈与芳烃和水的混合物中，使用先前公布的 CTS 组合规则考虑了交叉关联，不需要关联二元参数。在所有情况下，相关性都非常好。该模型还能预测从烷烃中选择性萃取硫化合物（苯并甲氧吩和苯并甲氧吩 1,1-氧化物）的情况。因此，由于其简便性，CTS EoS 对于涉及这类混合物的工艺模拟是一个非常有吸引力的选择。

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来源期刊

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.