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Updated: Jul 13, 2025

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在水泥纳米孔中冰的封闭结晶的分子模拟

Xinping Zhu^1,2, Matthieu Vandamme², Zhengwu Jiang¹

¹Key Laboratory of Advanced Civil Engineering Materials of Ministry of Education, School of Materials Science and Engineering, Tongji University, Shanghai 201804, China.

The Journal of chemical physics

|October 18, 2023

概括

纳米封闭改变了冰结晶的动力学和热力学. 模拟显示冰的增长速度变化和融化温度降低,预融水膜受到表面杂质的影响.

科学领域:

封闭系统的物理封闭系统的物理
材料科学与工程材料科学与工程
计算化学是一种计算化学.

背景情况:

与散装水相比,在纳米限制下结的水具有独特的物理行为.
纳米级的实验研究具有挑战性,阻碍了对冷水的封闭效应的充分理解.
分子动力学模拟为研究纳米尺度现象提供了强大的工具.

研究的目的:

调查纳米封闭对冰的增长动力学和冰液平衡的影响.
模拟一个封闭的水泥系统中的冰结晶.
分析封闭和表面杂质在冷过程中对水特性的影响.

主要方法:

使用TIP4P/Ice和CSH-FF模型进行分子动力学模拟.
在一个封闭的水泥系统中模拟冰结晶,低至220 K.
调整界面检测和CHILL/CHILL+算法用于冰的增长分析.

主要成果:

与散装水相比,封闭将最大的冰增长率转移到更高的温度.
封闭和表面杂质都会减缓冰的增长.
一个适应的森方程准确地预测了散装和封闭冰的融化线Ih.
隔离系统地将冰的融化温度降低约5K.
在墙壁和冰之间形成1纳米厚的预融水膜,随着温度的下降而变薄.

结论:

纳米封闭显著改变了水结的动态和热力学.
表面杂质在形成低于250K的预水纳米膜方面发挥着关键作用.
适应的姆森方程提供了一种可靠的方法来预测局限系统中的化行为.

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