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

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

doi:10.1007/s10118-025-3412-9

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

RESEARCH ARTICLE | Updated：2025-10-30

- Atif-V2.0: Extending Classical Density Functional Theory with Interfacial Statistical Associating Fluid Theory for Inhomogeneous Associating Fluids
- Atif-V2.0: Extending Classical Density Functional Theory with Interfacial Statistical Associating Fluid Theory for Inhomogeneous Associating Fluids
- 高分子科学（英文） 2025年43卷第11期页码：2128-2137
- Affiliations：
  
  a.CNOOC Research Institute Co., Ltd., Beijing 100028, China
  b.State Key Laboratory of Offshore Oil and Gas Exploitation, Beijing 102209, China
  c.Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  d.University of Chinese Academy of Sciences, Beijing 100049, China
- Author bio：
  
  cqiuhui@iccas.ac.cn (Q.H.C.)
  jiangj@iccas.ac.cn (J.J.)
- Funds：
  
  This work was financially supported by the Key Technologies R&D Program of China National Offshore Oil Corporation (No. KJGG2021- 0504).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-025-3412-9.
- DOI：10.1007/s10118-025-3412-9
  中图分类号：
- 收稿：2025-06-06，
  
  修回：2025-07-04，
  
  录用：2025-07-07，
  
  网络首发：2025-09-24，
  
  纸质出版：2025-11-05
- Accepted：
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Wang, X. J.; Li, S. C.; Zhang, J.; Chang, Q. H.; Jiang, J. Atif-V2.0: extending classical density functional theory with interfacial statistical associating fluid theory for inhomogeneous associating fluids. Chinese J. Polym. Sci. 2025, 43, 2128–2137

Xiu-Jun Wang, Shi-Chao Li, Jian Zhang, et al. Atif-V2.0: Extending Classical Density Functional Theory with Interfacial Statistical Associating Fluid Theory for Inhomogeneous Associating Fluids[J]. Chinese Journal of Polymer Science, 2025, 43(11): 2128-2137.
Wang, X. J.; Li, S. C.; Zhang, J.; Chang, Q. H.; Jiang, J. Atif-V2.0: extending classical density functional theory with interfacial statistical associating fluid theory for inhomogeneous associating fluids. Chinese J. Polym. Sci. 2025, 43, 2128–2137 DOI： 10.1007/s10118-025-3412-9.

Xiu-Jun Wang, Shi-Chao Li, Jian Zhang, et al. Atif-V2.0: Extending Classical Density Functional Theory with Interfacial Statistical Associating Fluid Theory for Inhomogeneous Associating Fluids[J]. Chinese Journal of Polymer Science, 2025, 43(11): 2128-2137. DOI： 10.1007/s10118-025-3412-9.

摘要

We develop Atif-V2.0

an iSAFT-cDFT framework that captures both polymer topology and hydrogen bonding. It accurately predicts the interfacial structure and surface wettability transitions in polymer/oil/water mixtures

offering a powerful theoretical tool for polymer design in enhanced oil recovery.

Abstract

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.

关键词

Keywords

references

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