Phase equilibrium modeling for CCUS fluids using a modified association equation of state

IF 3.4 3区工程技术 Q2 CHEMISTRY, PHYSICAL

Journal of Supercritical Fluids Pub Date : 2025-02-07 DOI:10.1016/j.supflu.2025.106543

Wei Xiong , Lie-Hui Zhang , Yu-Long Zhao , Shao-Mu Wen , Li-Li Liu , Zheng-Lin Cao , Yong-Chao Wang , Shan-Gui Luo , Xian-Yu Jiang

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引用次数: 0

Abstract

Accurate derivatives are required for simulating large-scale carbon dioxide (CO₂) geological storage using the Cubic-Plus-Association equation of state (CPA EoS). However, due to the mathematical implicitness of cross-association, calculating the correct derivatives of site fractions for cross-association mixtures is extremely difficult and computationally demanding. A general explicit formulation of cross-association for different bonding types is presented. The non-bonded fraction of cross-associating molecules is obtained from the non-bonded fraction of self-associating molecules without cross-association. This approach eliminates the circular iterative process and improves computational efficiency. The overall CPU time decreases by 70 % for flash calculations and compositional simulations. The modeling capability of CPA is extended to H₂O-CO₂-H₂S-N₂-O₂-Ar-SO₂-CH₄-C₂H₆-C₃H₈ mixtures. Results indicate that CPA can accurately predict the phase behavior of binary CO₂ capture, utilization, and storage (CCUS) mixtures. This study provides a modified CPA EoS, applicable to most of the currently treated CCUS fluids, and discusses its strengths and limitations.

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用一种修正的状态关联方程对CCUS流体进行相平衡建模

使用立方+关联状态方程（CPA EoS）模拟大规模二氧化碳地质储存需要精确的导数。然而，由于交联的数学隐含性，计算交联混合物的位置分数的正确导数是非常困难的，并且计算要求很高。提出了不同键类型的交联的一般明确公式。交联分子的非键分数是由无交联的自缔合分子的非键分数得到的。该方法消除了循环迭代过程，提高了计算效率。对于flash计算和合成模拟，总体CPU时间减少了70% %。CPA的模拟能力扩展到H2O-CO2-H2S-N2-O2-Ar-SO2-CH4-C2H6-C3H8混合物。结果表明，CPA可以准确预测二元CO2捕集、利用和封存（CCUS）混合物的相行为。本研究提供了一种改进的CPA EoS，适用于目前处理的大多数CCUS流体，并讨论了其优点和局限性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Supercritical Fluids 工程技术-工程：化工

CiteScore

7.60

自引率

10.30%

发文量

236

审稿时长

56 days

期刊介绍： The Journal of Supercritical Fluids is an international journal devoted to the fundamental and applied aspects of supercritical fluids and processes. Its aim is to provide a focused platform for academic and industrial researchers to report their findings and to have ready access to the advances in this rapidly growing field. Its coverage is multidisciplinary and includes both basic and applied topics. Thermodynamics and phase equilibria, reaction kinetics and rate processes, thermal and transport properties, and all topics related to processing such as separations (extraction, fractionation, purification, chromatography) nucleation and impregnation are within the scope. Accounts of specific engineering applications such as those encountered in food, fuel, natural products, minerals, pharmaceuticals and polymer industries are included. Topics related to high pressure equipment design, analytical techniques, sensors, and process control methodologies are also within the scope of the journal.