Prediction of pure and mixture thermodynamic properties and phase equilibria using an optimized equation of state – part 1: Parameter estimation

IF 2.8 3区 工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2024-09-24 DOI:10.1016/j.fluid.2024.114240
Allan Paolo L. Almajose , Maria Lourdes P. Dalida
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Abstract

This study presents a novel three-parameter equation of state (EOS) wherein attraction parameter polynomial coefficients are optimized to enhance predictive capabilities. The performance of the proposed EOS is systematically compared with established models including Peng-Robinson, Patel-Teja, and Twu-Coon-Cunningham equations. Through comprehensive evaluation, it is demonstrated that the proposed EOS exhibits superior accuracy in vapor pressure and latent enthalpy predictions, while maintaining comparable precision in liquid density estimations. Notably, the fugacity expression of the proposed EOS closely resembles that of a two-parameter equation, resulting in significantly reduced computational overhead. Additionally, a comprehensive table of equation of state parameters for all four equations is available in an online repository, facilitating easy implementation and comparison. Furthermore, a reliable generalized polynomial correlation is provided for the proposed EOS parameters against the true compressibility factor and acentric factor, leveraging data accessibility and enhancing its applicability and versatility. These findings underscore the potential of the optimized attraction parameter polynomial coefficients approach in advancing the accuracy and efficiency of EOS modeling, thereby offering promising avenues for diverse applications in thermodynamics and process engineering.
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利用优化状态方程预测纯净物和混合物的热力学性质和相平衡--第 1 部分:参数估计
本研究提出了一种新颖的三参数状态方程(EOS),其中对吸引参数多项式系数进行了优化,以提高预测能力。将所提出的状态方程的性能与彭-罗宾逊方程、帕特尔-特加方程和特武-库恩-坎宁安方程等已有模型进行了系统比较。通过综合评估,证明了所提出的 EOS 在蒸气压和潜焓预测方面具有更高的精度,同时在液体密度估算方面也保持了相当的精度。值得注意的是,拟议 EOS 的逸度表达式与双参数方程的逸度表达式非常相似,从而大大降低了计算开销。此外,所有四个方程的状态方程参数综合表都可在在线资料库中找到,便于实施和比较。此外,还提供了可靠的广义多项式相关性,用于将所提出的状态方程参数与真实的压缩系数和中心系数进行比较,从而充分利用数据的可获取性,提高其适用性和通用性。这些发现强调了优化吸引参数多项式系数方法在提高 EOS 建模的准确性和效率方面的潜力,从而为热力学和过程工程中的各种应用提供了前景广阔的途径。
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来源期刊
Fluid Phase Equilibria
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.
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