Reliability of bulk-parameterized empirical force fields for nanoconfined water

Determine whether traditional empirical water force fields that are parameterized to reproduce bulk properties are consistently reliable for modeling the structural and dynamical behavior of nanoconfined water in nanometer-scale cavities.

Background

The paper notes that empirical force fields have been widely used to study confined water but were originally parameterized to reproduce bulk properties. This raises concerns about their transferability to nanoconfined environments where water exhibits markedly different phases and behaviors.

To address such concerns, recent studies—including this work—employ first-principles calculations and machine learning interatomic potentials. Nonetheless, the general question of empirical force fields' reliability in nanoconfinement remains unresolved and explicitly highlighted by the authors as unclear.