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Molecular dynamics simulation of potassium perfluorooctanesulfonate at the oil/water interface

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Abstract

In this research, we used molecular dynamics simulation to study the transformation of a mixture containing oil, water, and potassium perfluorooctanesulfonate (KPFOS) from a “disordered” state to an “aggregated” state. During the simulation, we observed that the PFOS− molecules spontaneously migrated to the interface between the oil and water phases. The hydrophilic sulfonate groups were oriented toward the water phase, while the lipophilic fluorocarbon chains were oriented toward the oil phase. By analyzing the number density and charge density distribution, we found that PFOS− and K+ ions predominantly accumulated at the oil–water interface, with some K+ ions dispersed within the solution. Moreover, PFOS− formed a stable monomolecular film at the interface, creating a distinct “transition region” with a specific thickness. The mean square displacement (MSD) results indicated that self-assembled micelles composed of PFOS−-facilitated efficient migration of oil molecules within the system, displaying robust migration abilities. Further analysis of the radial distribution function revealed a high probability of K+ ions being found near the oxygen atoms in PFOS− due to charge attraction. Separating K+ ions from PFOS− at the interface required overcoming very strong interaction forces, which limited their migration. Weak van der Waals interactions were observed between the fluorocarbon chains and toluene, while hydrogen bonding interactions occurred between the sulfonate groups and water molecules, as identified through independent gradient model based on Hirshfeld partition analysis. These findings shed light on the complex kinetic processes governing the behavior of oil–water-KPFOS mixtures, providing valuable insights for future studies in this field.

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Funding

This paper is supported by the research program of Petrochina Southwest Oil & Gas Field Company (Grant No.20230302–14) and CNPC Exploration and Production Special Standards Committee International Standard Cultivation Project (Special Standard Exploration International 2023–9).

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Authors and Affiliations

  1. Research Institute of Natural Gas Technology, PetroChina Southwest Oil and Gasfield Company, Chengdu, Sichuan, 610213, People’s Republic of China

    Rui Jiang, Xianwu Jing, Zeyin Jiang & Xueping Zhang

  2. Shale Gas Evaluation and Exploitation Key Laboratory of Sichuan Province, Sichuan Provincial Department of Science and Technology, Chengdu, Sichuan, 610051, People’s Republic of China

    Xianwu Jing

  3. Engineering Technology Department, PetroChina Southwest Oil and Gasfield Company, Chengdu, Sichuan, 610081, People’s Republic of China

    Lang Zhou

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  1. Rui Jiang
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Contributions

Rui Jiang: Writing - Original Draft, Investigation. Xianwu Jing: Model building. Lang Zhou: Formal analysis. Zeyin Jiang: Methodology. Xueping Zhang: Writing - Review & Editing, Supervision. All authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Rui Jiang or Xianwu Jing.

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Jiang, R., Jing, X., Zhou, L. et al. Molecular dynamics simulation of potassium perfluorooctanesulfonate at the oil/water interface. Struct Chem 35, 897–906 (2024). https://doi.org/10.1007/s11224-023-02242-9

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