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<p>Understanding the thermodynamic behavior of complex fluids in confined environments is critical for various industrial and natural processes including but not limited to polymer flooding enhanced oil recovery (EOR). In this work, we develop Atif-V2.0, an extended classical density functional theory (cDFT) framework that integrates the interfacial statistical associating fluid theory (iSAFT) to model multicomponent associating fluids composed of water-soluble polymers, alkanes, and water. Building on the original theoretical framework of Atif for modeling nanoconfined inhomogeneous fluids, Atif-V2.0 embeds explicit solvent and captures additional physical interactions - hydrogen bonding, which are critical in associating fluid systems. The other key feature of Atif-V2.0 is its ability to account for polymer topology. We demonstrate its capability by predicting the equilibrium structure and thermodynamic behavior of branched hydrolyzed polyacrylamide solutions near hard walls with various branching topologies, which provides a robust theoretical tool for the rational design of EOR polymers.</p>

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Atif-V2.0: Extending Classical Density Functional Theory with Interfacial Statistical Associating Fluid Theory for Inhomogeneous Associating Fluids

  • 期刊论文

  • 发表日期：

    2025年9月24日

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  • Xiu-Jun Wang,
  • Shi-Chao Li,
  • Jian Zhang,
  • Qiu-Hui Chang,
  • Jian Jiang

摘要

Understanding the thermodynamic behavior of complex fluids in confined environments is critical for various industrial and natural processes including but not limited to polymer flooding enhanced oil recovery (EOR). In this work, we develop Atif-V2.0, an extended classical density functional theory (cDFT) framework that integrates the interfacial statistical associating fluid theory (iSAFT) to model multicomponent associating fluids composed of water-soluble polymers, alkanes, and water. Building on the original theoretical framework of Atif for modeling nanoconfined inhomogeneous fluids, Atif-V2.0 embeds explicit solvent and captures additional physical interactions - hydrogen bonding, which are critical in associating fluid systems. The other key feature of Atif-V2.0 is its ability to account for polymer topology. We demonstrate its capability by predicting the equilibrium structure and thermodynamic behavior of branched hydrolyzed polyacrylamide solutions near hard walls with various branching topologies, which provides a robust theoretical tool for the rational design of EOR polymers.