在冰水界面上的冰活性溶液的分子动力学
Benjamin M Harless1, Jasmine K Sindelar1, J Daniel Gezelter1
1Department of Chemistry and Biochemistry, University of Notre Dame, 251 Nieuwland Science Hall, Notre Dame, Indiana 46556, USA.
The Journal of chemical physics
|August 5, 2025
概括
这项研究使用分子动力学来研究小分子如何影响水结构和冰附近的动力学. 只有DMSO和在冰水界面形成了增加的摩擦.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 化学物理 化学物理
背景情况:
- 了解溶解物-水相互作用对于冷保护和材料科学至关重要.
- 水的独特结网络影响其特性,特别是在超冷状态和接口处.
研究的目的:
- 研究各种小分子 (溶液) 对水结构和动态的影响.
- 为了比较散装超冷液体中的这些效应与冰接口附近的溶液.
- 确定溶液如何影响摩擦和粘度等界面性质.
主要方法:
- 采用分子动力学 (MD) 模拟用于散装超冷液体和冰溶液接口.
- 使用反向非平衡MD来计算界面摩擦和溶液粘度.
- 分析了溶液-水结合,定向/翻译顺序和结合动态.
主要成果:
- 离子溶液在冰接口附近的排序下降,但大量排序与水的键捐赠者-接受者平衡相关.
- 键接受器溶解物减缓了键的寿命.
- 液相键跳跃时间与剪切粘度直接相关.
结论:
- 溶剂对水动态的影响主要是由键供体-受体不平衡所驱动的.
- 只有DMSO和酸盐在冰水界面上增加了摩擦.
- 研究结果提供了对冷保护剂机制和界面现象的见解.
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