Layer structure and intermolecular vibrations of water confined within graphite nanoslits

YW Kuo and CW Wang and PH Tang and TM Wu, CHEMICAL PHYSICS LETTERS, 825, 140612 (2023).

DOI: 10.1016/j.cplett.2023.140612

Molecular dynamics simulations were used to study layer structure and intermolecular vibrations of water confined within graphite nanoslits. The confinement effect was investigated by varying the slit width, with water density within the geometric slit space close to that of liquid water. The vibrational density of states (DOS) of nanoconfined water was dissected with the instantaneous-normal-mode (INM) analysis. The translational INM DOS of nanoconfined water shows a linear behavior at low frequencies; however, the components parallel and perpendicular to the confining wall display different behaviors, characterized with a power-law exponent less and larger than one, respectively.

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