Study of surface tension of CO2+water and CO2+ethanol solutions from combined CPA and PC-SAFT EoSs with gradient theory and artificial neural network

IF 2.7 3区工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2025-01-13 DOI:10.1016/j.fluid.2025.114338

Parisa Tabarzadi , Mohammad Niksirat , Fatemeh Aeenjan , Ariel Hernandez , Shahin Khosharay

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Abstract

The gradient theory of the interface was combined with the cubic plus association and perturbed chain statistical association fluid theory equations of state to describe the surface tension of (CO₂+ethanol) and (CO₂+water) systems. Two methods of phase equilibrium and two forms of influence parameters were applied to these systems. A novel influence parameter was also suggested for the gradient theory. The results of this study showed that the new proposed influence parameter results in the accuracy of the surface tension model. The lowest %AADs of surface tension were 2.37 and 6.02, for (CO₂+ethanol) and (CO₂+water) systems, respectively. Therefore, the accurate results of the surface tension were obtained for both systems. Then an artificial neural network model was developed to model the surface tension of the applied mixtures. The best results were obtained with 5 layers and 4 layers and using “trainlm” and “tansig” functions.

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用梯度理论和人工神经网络研究CPA和PC-SAFT复合EoSs中CO2+水和CO2+乙醇溶液的表面张力

将界面梯度理论与立方+缔合和摄动链统计缔合流体理论状态方程相结合，描述了（CO2+乙醇）和（CO2+水）体系的表面张力。采用了两种相平衡方法和两种影响参数形式。提出了一种新的梯度理论影响参数。研究结果表明，新提出的影响参数提高了表面张力模型的精度。（CO2+乙醇）和（CO2+水）体系表面张力的最低AADs %分别为2.37和6.02。因此，得到了两种体系表面张力的精确结果。然后建立了一个人工神经网络模型来模拟所加混合物的表面张力。使用“trainlm”和“tansig”函数时，5层和4层的效果最好。

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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.