Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model

• DOI: 10.1021/acs.jpclett.2c00567
• Publication Date: 2022-04-18T16:54:13Z
• Authors: Thomas E. Gartner; Kelly M. Hunter; Eleftherios Lambros; Alessandro Caruso; Marc Riera; Gregory R. Medders; Athanassios Z. Pa...; Pablo G. Debenedetti; Francesco Paesani
• Keywords: Supercooling; Isobaric process; Liquid water; Isothermal process; Properties of water

For the past 50 years, researchers have sought molecular models that can accurately reproduce water's microscopic structure and thermophysical properties across broad ranges of its complex phase diagram. Herein, dynamics simulations with many-body MB-pol model are performed to monitor thermodynamic response functions local liquid water from boiling point down deeply supercooled temperatures at ambient pressure. The isothermal compressibility isobaric heat capacity show maxima near 223 K, in excellent agreement recent experiments, density exhibits a minimum ∼208 K. A tetrahedral arrangement, where each molecule accepts donates two hydrogen bonds, is found be most probable hydrogen-bonding topology all temperatures. This work suggests may provide predictive capability for studies physical states, including so-called "no man's land" which difficult probe experimentally.