微乳液相态分子动力学模拟

doi:10.3969/j.issn.1006-6535.2026.02.010

特种油气藏 ›› 2026, Vol. 33 ›› Issue (2): 89-99.DOI: 10.3969/j.issn.1006-6535.2026.02.010

微乳液相态分子动力学模拟

周志军¹, 张祺¹, 衣犀², 李俊涛³, 王书洋¹, 王晨竹¹

1.东北石油大学提高油气采收率教育部重点实验室,黑龙江大庆 163318;
2.东北石油大学土木工程学院,黑龙江大庆 163318;
3.中国石油大庆油田有限责任公司第三采油厂地质研究所,黑龙江大庆 163318

收稿日期:2024-05-03 修回日期:2026-01-26 发布日期:2026-07-30
作者简介:周志军(1966—),男,教授,1990年毕业于大庆石油学院油藏工程专业,2003年毕业于该校油气田开发工程专业,获博士学位,现主要从事油气田开发工程和提高采收率等方面的工作。
基金资助:
黑龙江省自然科学基金“页岩储层注二氧化碳孔隙动用定量表征及多尺度渗流机理研究”(LH2024D006);黑龙江省博士后资助项目“基于强非均质性储层的稠油SAGD蒸汽腔扩展理论模型及机理研究”(LBH-Z23102)

Molecular dynamics simulation of microemulsion phase behavior

ZHOU Zhijun¹, ZHANG Qi¹, YI Xi², LI Juntao³, WANG Shuyang¹, WANG Chenzhu¹

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:2024-05-03 Revised:2026-01-26 Published:2026-07-30

摘要/Abstract

摘要： 针对微乳液在驱油过程中相态调控机制不明确的问题,基于分子动力学原理,运用Materials Studio软件构建了C₈H₁₈-SDBS/C₄H₁₀O-NaCl溶液的分子结构模型,系统开展了微乳液润湿作用机理与界面行为的模拟研究。通过分子动力学方法筛选出异丁醇(C₄H₁₀O)与十二烷基苯磺酸钠(SDBS)相容性最佳、体系总能量最低的配比,进而分析其吸附构型、空间分布、相互作用能及径向分布函数。研究表明:C₈H₁₈-SDBS/C₄H₁₀O-NaCl体系最低结合能为-68.21 kcal/mol,对应组分为8.0%C₄H₁₀O+0.5%NaCl+4.0%SDBS,此时体系最为稳定;NaCl对体系稳定性影响不显著。在润湿行为方面,C₄H₁₀O质量分数的变化会引起相态转变,当其质量分数为6.0%~7.5%时氧原子主要与SDBS亲水基作用,体系呈亲水性;当质量分数为8.0%时,氧原子与亲水/疏水基作用相当,体系呈中性;当质量分数为8.5%时,氧原子更倾向与疏水基作用,体系呈亲油性;8.0%C₄H₁₀O体系所形成的微乳液在降低界面张力与调控润湿性方面效果最佳,可提升微观驱油效率并扩大宏观波及体积,提高采收率31.3个百分点,含水率降低20.2个百分点。该研究对优化驱油用微乳液配方、提升原油采收率具有重要指导意义。

关键词: 分子动力学, 径向分布函数, SDBS, 微乳液, 提高采收率

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

中图分类号:

TE357

周志军, 张祺, 衣犀, 李俊涛, 王书洋, 王晨竹. 微乳液相态分子动力学模拟[J]. 特种油气藏, 2026, 33(2): 89-99.

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.

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微乳液相态分子动力学模拟

Molecular dynamics simulation of microemulsion phase behavior

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