过冷
液态水
密度泛函理论
临界点(数学)
从头算
液态液体
化学物理
相变
水模型
材料科学
从头算量子化学方法
热力学
统计物理学
分子动力学
凝聚态物理
物理
计算化学
化学
分子
色谱法
量子力学
数学
数学分析
作者
Thomas E. Gartner,Pablo M. Piaggi,Roberto Car,Athanassios Z. Panagiotopoulos,Pablo G. Debenedetti
标识
DOI:10.1103/physrevlett.129.255702
摘要
A long-standing question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We used several complementary molecular simulation techniques to evaluate the possibility of an LLT in an ab initio neural network model of water trained on density functional theory calculations with the SCAN exchange correlation functional. We conclusively show the existence of a first-order LLT and an associated critical point in the SCAN description of water, representing the first definitive computational evidence for an LLT in water from first principles.
科研通智能强力驱动
Strongly Powered by AbleSci AI