在SiO2表面使用ScCO2和可混合剂模拟原油脱离的分子动力学模拟
Congying Lu1,2, Yue Zhao3, Zhenyu Yuan1
1Heilongjiang Provincial Key Laboratory of Oilfield Applied Chemistry and Technology of Daqing, Normal University, Daqing, Heilongjiang, 163712, China.
Journal of molecular modeling
|June 24, 2025
概括
这项研究表明,一种基于β-cyclodextrin的新型表面活性剂如何通过改善CO2-油混合性来增强二氧化碳 (CO2) 增强的石油回收. 表面活性剂有助于从表面中脱离油,为碳捕获和储存提供了一种新的方法.
科学领域:
- 化学工程是化学工程的重要组成部分.
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 碳捕获,利用和储存 (CCUS) 对工业可持续性至关重要.
- 使用二氧化碳的增强石油回收 (EOR) 是CCUS的一个关键应用.
- 了解二氧化碳油表面相互作用对于优化EOR至关重要.
研究的目的:
- 设计和研究二氧化碳增强石油回收的两表面活性剂.
- 通过分子动力学阐明从SiO2表面脱离油的机制.
- 为设计有效的可混合表面活性剂提供理论见解.
主要方法:
- 使用Gromacs和VMD进行分子动力学模拟.
- 使用Packmol.com构建CO2表面活性剂和油SiO2模型.
- 在相关的温度和压力下进行能源最小化和NPT模拟.
- 应用Berendsen/Parrinello-Rahman,LINCS,Lennard-Jones潜力和PME方法的方法. 这是一个非常好的方法.
主要成果:
- 添加表面活性剂显著改善了CO2油的混合性,密度和扩散系数分析证明了这一点.
- 增强的可混合性促进了SiO2表面的油溶解.
- 在C2-OAC7表面活性剂系统中,由于有利的相互作用能量,表现出优异的脱吸.
- 表面活性剂增加了β-cyclopodextrin腔空间,增强了CO2-油溶解的范德瓦尔斯相互作用.
结论:
- 设计的基于β-cyclopodextrin的表面活性剂有效地增强了CO2 - 油的混合性和油溶解.
- 该研究提供了对CO2-EOR.表面活性剂作用的机制性理解.
- 这些发现支持用于CCUS应用的先进表面活性剂的开发.
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