Liquid-liquid transition in water from first principles

Autor:	Gartner III, Thomas E., Piaggi, Pablo M., Car, Roberto, Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G.
Rok vydání:	2022
Předmět:	Condensed Matter - Statistical Mechanics Physics - Chemical Physics
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevLett.129.255702
Popis:	A longstanding 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. Comment: 14 pages, 3 figures. Supplemental material contains 11 pages, 8 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2208.13633 Zobrazit plný text záznamu View this record from Arxiv