通过分子动力学模拟,研究表面活性剂在煤水泥中的分散机制的分子水平:综合性综述
Yunhao Lei1, Junfeng Zhu1, Ning Chen2
1Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, 710021 Xi'an, China.
Advances in colloid and interface science
|November 5, 2025
概括
这项研究揭示了不同的表面活性剂如何使用分子动力学 (MD) 模拟在分子水平上分散煤炭水泥. 这些发现指导了有效的,环保的分散剂的设计,以提高泥性能.
科学领域:
- 表面化学 表面化学
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 煤水泥 (CWS) 的稳定性和形学对于有效利用至关重要.
- 表面活性剂被广泛用作分散剂来控制CWS属性.
- 了解表面活性剂和煤水界面之间的分子级相互作用,对于设计有效的分散剂至关重要.
研究的目的:
- 阐明煤炭水泥中的各种表面活性剂的微观分散机制.
- 研究非离子,离子,两和离子表面活性剂的吸附行为和调节作用.
- 为高性能,环保CWS分散剂的合理设计提供理论基础.
主要方法:
- 用分子动力学 (MD) 模拟来研究表面活性剂吸附和分散机制.
- 关键的模拟方法包括力场选择,吸附能量的计算和使用材料工作室的吸附配置确定.
- 使用原子力显微镜 (AFM) 和X射线光电谱 (XPS) 进行实验验证.
主要成果:
- 非离子表面活性剂通过结和疏水相互作用来降低表面张力.
- 阴离子表面活性剂通过电荷中和增强分散.
- 阳离子表面活性剂通过静电排斥和固体阻碍来改善质性质.
结论:
- MD模拟提供了关于表面活性剂-CWS相互作用的分子层次机制的见解.
- 机器学习显示了提高MD模拟准确性和效率的前景.
- 将多尺度模拟与高精度力场相结合,为开发先进的CWS分散剂提供了一种战略方法.
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