功能组插入在粘土上的作用 抗胀剂的稳定效率:分子动力学研究
Weixiong Xiao1, Shixun Bai1, Shengwu Gao1
1Department of Petroleum Engineering, School of Petroleum, China University of Petroleum - Beijing at Karamay, Xinjiang 834000, China.
ACS omega
|August 11, 2025
概括
这项研究揭示了四级抗胀剂中的分子电荷分布如何影响粘土胀的抑制. 优化特定碳原子的电荷,并使用极群,提高了石油和天然气业务的性能.
科学领域:
- 石油工程是石油工程中的一个.
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 石油和天然气库中的粘土膨胀损害了油井钻井的稳定性和注入水的效率.
- 四级氨酸酸抗膨胀剂对于减轻由于静电吸附引起的粘土膨胀至关重要.
- 分子电荷分布和抗膨胀功效之间的精确关系需要进一步阐明.
研究的目的:
- 研究分子电荷分布对四级化合物的抗膨胀性能的影响.
- 确定关键的分子结构特征,与增强的粘土胀抑制相关.
- 为设计优质抗膨胀剂提供理论基础.
主要方法:
- 量子力学 (QM) 和分子动力学 (MD) 模拟用于分析21种表面活性剂和聚合物.
- 系统地进行功能组插入来修改分子结构.
- 研究了计算的电荷分布与蒙莫里隆石层间距变化之间的相关性.
主要成果:
- 对α-碳和β-CH2组的部分电荷显著影响了抗膨胀能力 (斯皮尔曼系数为-0.431和-0.434).
- 对原子的电荷对抗膨胀性能的影响不那么明显.
- 与疏水性组相比,像阿米多这样的极性功能组表现出优越的抗膨胀特性.
结论:
- 分子电荷分布,特别是在特定的碳原子上,是抗膨胀剂有效性的关键决定因素.
- 极性功能组的战略性整合可以导致高效的抗膨胀剂.
- 这项研究为水敏感水库的抗膨胀剂的高效,经济有效的开发提供了一条道路.
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