Water Is Cool: Advanced Phonon Dynamics in Ice Ih and Ice XI via Machine Learning Potentials and Quantum Nuclear Vibrations.

ABSTRACT: Low-dimensional water, despite the relative simplicity of its constituents, exhibits a vast range of phenomena that are of central importance in natural sciences. A large number of bulk as well as nanoscale polymorphs offer engineering possibilities for technological applications such as desalinization, drug delivery, or biological interfacing. However, little is known about the stability of such structures. Therefore, in this study, we employ an array of state-of-the-art computational techniques to study the vibrational properties of ice Ih and XI in their bulk and thin film forms in order to elucidate their structural stability and dynamic behavior. An efficient workflow, consisting of quantum mechanical simulations (based on density functional theory) and machine learning interatomic po

SUBMITTER: Zivkovic A 

PROVIDER: S-EPMC11866926 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature