The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice

We study the nuclear quantum effects (NQE) on the thermodynamic properties of low-density amorphous ice (LDA) and hexagonal ice (I h) at P = 0.1 MPa and T ≥ 25 K. Our results are based on path-integral molecular dynamics (PIMD) and classical MD simulations of H2O and D2O using the q-TIP4P/F water mo...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. B 2023-05, Vol.127 (20), p.4633-4645
Hauptverfasser:	Eltareb, Ali, Lopez, Gustavo E., Giovambattista, Nicolas
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Soft Matter, Fluid Interfaces, Colloids, Polymers, and Glassy Materials
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!