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

For the past 50 years, researchers have sought molecular models thatcan accurately reproduce water's microscopic structure and thermophysicalproperties across broad ranges of its complex phase diagram. Herein, moleculardynamics simulations with the many-body MB-pol model are performed to monitorthe thermodynamic response functions and local structure of liquid water from theboiling point down to deeply supercooled temperatures at ambient pressure. Theisothermal compressibility and isobaric heat capacity show maxima near 223 K, inexcellent agreement with recent experiments, and the liquid density exhibits aminimum at similar to 208 K. A local tetrahedral arrangement, where each water moleculeaccepts and donates two hydrogen bonds, is found to be the most probablehydrogen-bonding topology at all temperatures. This work suggests that MB-polmay provide predictive capability for studies of liquid water's physical propertiesacross broad ranges of thermodynamic states, including the so-called water'snoman's landwhich is difficult to probe experimentally

Automated summary

In this study, molecular dynamics simulations with the many-body MB-pol model were used to investigate the thermodynamic response and local structure of liquid water at different temperatures. The results suggest that the MB-pol model has predictive capability for the physical properties of liquid water across a wide range of thermodynamic states, including the difficult-to-probe "water's no man's land."