冰多形体的融化曲线在液体-液体临界点附近
Pablo M Piaggi1, Thomas E Gartner2, Roberto Car1,3
1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
The Journal of chemical physics
|August 2, 2023
概括
研究人员使用先进的模拟研究了超冷水中的液体-液体临界点. 他们的发现表明,冰融曲线是超临界的,挑战了关于临界点的先前理论.
科学领域:
- 物理化学 物理化学
- 计算材料科学科学 计算材料科学
- 热力学是一种热力学.
背景情况:
- 由于实验挑战,在深度超冷水中存在液体-液体临界点的存在仍在争论中.
- 之前的研究表明,这个关键点位于基于融化曲线斜率的冰III和冰V的融化曲线之间.
研究的目的:
- 通过计算来研究关于水中液体-液体临界点的位置的猜测.
- 分析冰聚态融化曲线与拟议的液体-液体过渡位置的行为.
主要方法:
- 分子动力学模拟利用一个在ab initio量子力学计算上训练的机器学习模型.
- 对III,IV,V,VI和XIII多态冰的融化曲线的研究.
主要成果:
- 所有研究的冰融曲线都被发现是超临界的,并且不会交叉液体-液体过渡位置.
- 经过最大可压缩性的液体位点时,观察到线斜率的显著,连续的变化.
结论:
- 冰融曲线超临界的情况得到了最近的计算和实验证据的支持.
- 虽然有证据表明水中存在第二个临界点,但根据这些计算,冰多形态融化线并不强烈支持这一点.
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