Connection between water’s dynamical and structural properties: Insights from ab initio simulations - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Proceedings of the National Academy of Sciences of the United States of America Année : 2022

Connection between water’s dynamical and structural properties: Insights from ab initio simulations

Résumé

Significance First-principles calculations, which explicitly account for the electronic structure of matter, can shed light on the molecular structure and dynamics of water in its supercooled state. In this work, we use density functional theory, which relies on a functional to describe electronic exchange and correlations, to evaluate which functional best describes the temperature evolution of bulk water transport coefficients. We also assess the validity of the Stokes–Einstein relation for all the functionals in the temperature range studied, and explore the link between structure and dynamics. Based on these results, we show how transport coefficients can be computed from structural descriptors, which require shorter simulation times to converge, and we point toward strategies to develop better functionals.
Fichier principal
Vignette du fichier
pnas.202121641.pdf (1.38 Mo) Télécharger le fichier
Origine : Publication financée par une institution
Licence : CC BY NC ND - Paternité - Pas d'utilisation commerciale - Pas de modification

Dates et versions

hal-04520341 , version 1 (25-03-2024)

Identifiants

Citer

Cecilia Herrero, Michela Pauletti, Gabriele Tocci, Marcella Iannuzzi, Laurent Joly. Connection between water’s dynamical and structural properties: Insights from ab initio simulations. Proceedings of the National Academy of Sciences of the United States of America, 2022, 119 (21), pp.e2121641119. ⟨10.1073/pnas.2121641119⟩. ⟨hal-04520341⟩
0 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More