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Study on the Behavior of Saturated Cardanol-Based Surfactants at the Crude Oil/Water Interface through Molecular Dynamics Simulations. | LitMetric

Study on the Behavior of Saturated Cardanol-Based Surfactants at the Crude Oil/Water Interface through Molecular Dynamics Simulations.

J Phys Chem B

Provincial Key Laboratory of Oil & Gas Chemical Technology, Chemistry and Chemical Engineering College, Northeast Petroleum University, Daqing, Heilongjiang 163318, China.

Published: October 2023

AI Article Synopsis

  • Cardanol is identified as a green biosurfactant with potential uses in enhancing oil recovery (EOR), leading to the development of two types of surfactants—extended and nonextended.
  • Molecular dynamics simulations were employed to analyze the effects of varying the positioning of PO and EO chains, as well as different hydrophilic groups, on the surfactants' interface properties.
  • The study found that nonextended surfactants showed better interfacial properties than extended ones, with specific configurations (like placing EO chains between hydrophobic groups) significantly enhancing the surfactants' adsorption capacity at oil-water interfaces.

Article Abstract

Cardanol is a green biosurfactant with broad application prospects, which is expected to be used to enhance oil recovery (EOR). This paper designed two types of surfactants (extended and nonextended), including six kinds of nonionic and anion-nonionic surfactants. The position changes of PO and EO chains and the effects of different hydrophilic groups on the interface properties were studied with molecular dynamics simulations by constructing a model of crude oil (containing four components) and water molecules. The results of interfacial tension and solvent-accessible surface area showed that the interfacial properties of sulfate were better than those of sulfonates and nonionic surfactants. Meanwhile, the interface properties of nonextended surfactants were better than those of extended surfactants. The gyration radius () and tilt angle data demonstrated that when EO chains were located between hydrophobic groups and PO chains (nonextended surfactants), the adsorption capacity of surfactants at crude oil and water interfaces could be effectively improved. The radial distribution function of the hydrophilic group and hydrophobic group of surfactants with water molecules and four components of the crude oil molecule, respectively, explained that surfactants (8EO8POSO) had better emulsification performance when the intermolecular interactions between crude oil and water two phases were relatively balanced. This study provides a theoretical reference for the design of oil-displacement surfactants and the mechanism analysis of emulsification properties.

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Source
http://dx.doi.org/10.1021/acs.jpcb.3c05517DOI Listing

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