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 allows 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 observe how transient ice-like ordered environments may dynamically/statistically form in liquid water, even above 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.

Ephemeral ice-like local environments in classical rigid models of liquid water / Capelli, R.; Muniz-Miranda, F.; Pavan, G. M.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - ELETTRONICO. - 156:21(2022), p. 214503. [10.1063/5.0088599]

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

Capelli R.;Pavan G. M.
2022

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 allows 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 observe how transient ice-like ordered environments may dynamically/statistically form in liquid water, even above 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.
File in questo prodotto:
File Dimensione Formato  
5.0088599.pdf

Open Access dal 04/06/2023

Tipologia: 2a Post-print versione editoriale / Version of Record
Licenza: PUBBLICO - Tutti i diritti riservati
Dimensione 6.55 MB
Formato Adobe PDF
6.55 MB Adobe PDF Visualizza/Apri
JCP22-AR-00618.pdf

accesso aperto

Tipologia: 2. Post-print / Author's Accepted Manuscript
Licenza: PUBBLICO - Tutti i diritti riservati
Dimensione 2.36 MB
Formato Adobe PDF
2.36 MB Adobe PDF Visualizza/Apri
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11583/2968499