Free energy calculations and unbiased molecular dynamics targeting the liquid–liquid transition in water no man’s land

Author:

Jedrecy Alexandre1ORCID,Saitta A. Marco1,Pietrucci Fabio1ORCID

Affiliation:

1. Insitut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Sorbonne Université, CNRS, MNHN, UMR 7590, Paris, France

Abstract

The existence of a first-order phase transition between a low-density liquid (LDL) and a high-density liquid (HDL) form of supercooled water has been a central and highly debated issue of physics and chemistry for the last three decades. We present a computational study that allows us to determine the free-energy landscapes of supercooled water over a wide range of pressure and temperature conditions using the TIP4P/2005 force field. Our approach combines topology-based structural transformation coordinates, state-of-the-art free-energy calculation methods, and extensive unbiased molecular dynamics. All our diverse simulations cannot detect any barrier within the investigated timescales and system size, for a discontinuous transition between the LDL and HDL forms throughout the so-called “no man’s land,” until the onset of the solid, non-diffusive amorphous forms.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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