Special Oil & Gas Reservoirs >

2026 , Vol. 33 >Issue 2: 89 - 99

DOI: https://doi.org/10.3969/j.issn.1006-6535.2026.02.010

Reservoir Engineering

Molecular dynamics simulation of microemulsion phase behavior

  • ZHOU Zhijun ,
  • ZHANG Qi ,
  • YI Xi ,
  • LI Juntao ,
  • WANG Shuyang ,
  • WANG Chenzhu
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  • 1. Key Laboratory of EOR,Ministry of Education,Northeast Petroleum University,Daqing,Heilongjiang 163318,China;
    2. School of Civil Engineering and Architecture,Northeast Petroleum University,Daqing,Heilongjiang 163318,China;
    3. PetroChina Geological Research Institute,No.3 Oil Production Plant,Daqing Oilfield Co.,Ltd.,Daqing,Heilongjiang 163318,China

Received date: 2024-05-03

  Revised date: 2026-01-26

  Online published: 2026-07-30

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Abstract

In response to the insufficient understanding of phase behavior regulation-control mechanisms of microemulsions in oil displacement processes,a molecular structure model of an C8H18-SDBS/C4H10O-NaCl solution was constructed using Materials Studio based on molecular dynamics principles.Systematic simulations were conducted to investigate the wetting mechanism and interfacial behavior of microemulsions.Through molecular dynamics,iso-butanol(C4H10O)and sodium dodecylbenzenesulfonate (SDBS) ratios were screened to find the optimal compatibility and lowest total energy of the system.The adsorption configuration,spatial distribution,interaction energy,and radial distribution function were then analyzed.The results show that the minimum binding energy of the system C8H18-SDBS/C4H10O-NaCl is -68.21 kcal/mol,corresponding to a composition of 8.0%C4H10O+0.5%NaCl+4.0%SDBS,at which the system is the most stable;NaCl has an insignificant effect on system stability.In terms of wetting behavior,changes in iso-butanol(C4H10O)concentration induce phase transitions.At 6.0%~7.5% iso-butanol(C4H10O),oxygen atoms primarily interact with the hydrophilic head of SDBS,rendering the system water-wet;at 8.0%,oxygen interacts equally with hydrophilic and hydrophobic groups,making the system neutral;at 8.5%,oxygen preferentially associates with hydrophobic groups,rendering the system oil-wet.The microemulsion formed with 8.0% iso-butanol(C4H10O)yields the best results in reducing interfacial tension and modulating wettability:it can improve microscopic oil displacement efficiency,expand macroscopic sweep volume,increase the recovery efficiency by 31.3 percentage points,and reduce water cut by 20.2 percentage points.This study provides important guidance for optimizing microemulsion formulations for oil displacement and enhancing oil recovery.

Key words： molecular dynamics; radial distribution function; SDBS; microemulsion; enhanced oil recovery

Cite this article

ZHOU Zhijun , ZHANG Qi , YI Xi , LI Juntao , WANG Shuyang , WANG Chenzhu . Molecular dynamics simulation of microemulsion phase behavior[J]. Special Oil & Gas Reservoirs, 2026 , 33(2) : 89 -99 . DOI: 10.3969/j.issn.1006-6535.2026.02.010

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