2-D纳米黑卡油水界面微观驱油机理分子动力学模拟
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国家十三五重大专项“低渗-致密油藏高效提高采收率”(项目编号2017ZX05009)


Molecular Dynamics Simulation Research on Microscopic Mechanism of Two-dimension(2-D)Black Nanosheet at Water/Oil Interface
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    摘要:

    新型纳米材料2-D 纳米黑卡已被证实可有效提高低渗-致密油藏采收率,展现出优异的油水界面特性。但是2-D 纳米黑卡与油水界面相互作用的微观机理仍不明确。应用Lammps 建立2-D 纳米黑卡油水界面模型,针对常温常压(298 K,1 atm)条件下2-D 纳米黑卡在油水界面的特性进行分子动力学模拟,分析2-D 纳米黑卡个数对不同分子在油水界面的密度分布、油水界面厚度、油水界面覆盖率、分子间相互作用能和界面张力变化率等5个关键参数的影响规律。模拟结果表明:当2-D纳米黑卡界面覆盖率近似为1 时,界面处油水及纳米片分子密度分布基本达到稳定,2-D纳米黑卡界面密度峰值几乎不再增长,密度峰变宽;油水界面厚度为24.4 ?,油水界面相互作用能为-4164 kcal/mol,界面张力比率为0.767,且这3 个量达到相对稳定状态。本研究可对2-D 纳米黑卡室内实验和矿场应用浓度优选提供理论依据和指导,为纳米片驱油机理的研究奠定理论基础。

    Abstract:

    A flaky two-dimensional(2-D)black nanosheet has been proven to be effective in enhancing oil recovery in low permeability and tight reservoirs, showing excellent water/oil (W/O) interface characteristics. However, the microscopic mechanism of 2-D black nanosheet interaction with W/O interface is still unclear. A molecular dynamics study was presented to reveal the characteristics of 2-D black nanosheet at W/O interface which was performed using the Lammps package at room temperature and atmospheric pressure(i.e.,298 K and 1 atm). The influence of the number of 2-D black nanosheet on the density distribution of different molecules at the W/O interface,the thickness of the W/O interface,the rate of interface coverage(RIC), the intermolecular interaction energy,and the rate of interfacial tension,was analyzed. The results showed that when the 2-D black nanosheets number was four,that is,RIC was approximately one,the W/O interface density distribution was stable in the MoS2 nanosheets W/O interface model. The peak density of the 2-D black nanosheets’interface almost did not increase,but the peak density became wider. Moreover,the interface thickness was 24.4 ?;the interaction energy was ? 4164 kcal/mol,and the interfacial tension ratio was 0.767 at the W/O interface,which was relatively stable. The study of 2-D black nanosheet can provide theoretical basis and guidance for their laboratory experiment and concentration optimization of field application,and lay a theoretical foundation for the study of nanosheet oil displacement mechanism.

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冯阳,侯吉瑞,杨钰龙,王栋森,王立坤,程婷婷,刘彦伯.2-D纳米黑卡油水界面微观驱油机理分子动力学模拟[J].油田化学,2022,39(2):311-317.
FENG Yang, HOU Jirui, YANG Yulong, WANG Dongsen, WANG Likun, CHENG Tingting, LIU Yanbo. Molecular Dynamics Simulation Research on Microscopic Mechanism of Two-dimension(2-D)Black Nanosheet at Water/Oil Interface[J]. OILFIELD CHEMISTRY,2022,39(2):311-317.

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  • 在线发布日期: 2022-07-20
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