Ephemeral ice-like local environments in classical rigid models of liquid water

Abstract

Despite great efforts over the past 50 years, the simulation of water still presents significant challenges and open questions. At room temperature and pressure, the collective molecular interactions and dynamics of water molecules may form local structural arrangements that are non-trivial to classify. Here we employ a data-driven approach built on Smooth Overlap of Atomic Position (SOAP) that allow us to compare and classify how widely used classical models represent liquid water. Macroscopically, the obtained results are rationalized based on water thermodynamic observables. Microscopically, we directly observed how transient ice-like ordered environments may dynamically/statistically form in liquid water, even above the freezing temperature, by comparing the SOAP spectra for different ice structures with those of the simulated liquid systems. This confirms recent ab initio-based calculations, but also reveals how the emergence of ephemeral local ice-like environments in liquid water at room conditions can be captured by classical water models.

References in corpus (18)

• Canonical sampling through velocity-rescaling
• PLUMED 2: New feathers for an old bird
• On representing chemical environments
• Building Water Models, A Different Approach
• Pressure control using stochastic cell rescaling
• DScribe: Library of Descriptors for Machine Learning in Materials Science
• Comparing molecules and solids across structural and alchemical space
• Ab initio thermodynamics of liquid and solid water
• Ice XV: a new thermodynamically stable phase of ice
• Advances in the experimental exploration of water's phase diagram
• Ice is Born in Low-Mobility Regions of Supercooled Liquid Water
• Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations
• The role of water in host-guest interaction
• Navigating at Will on the Water Phase Diagram
• Quantum-mechanical exploration of the phase diagram of water
• Probing defects and correlations in the hydrogen-bond network of ab initio water
• Improved general-purpose five-point model for water: TIP5P/2018
• Hierarchical Lattice Models of Hydrogen Bond Networks in Water

Cited by in corpus (3)

• Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling
• Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same Story? The Case of Liquid Water
• Innate Dynamics and Identity Crisis of a Metal Surface Unveiled by Machine Learning of Atomic Environments