Confinement Effects on Reorientation Dynamics of Water Confined within Graphite Nanoslits.

ABSTRACT: Molecular dynamics simulations were used to investigate the reorientation dynamics of water confined within graphite nanoslits of size less than 2 nm, where molecules formed inner and interfacial layers parallel to the confining walls. Significantly related to molecular reorientations, the hydrogen-bond (HB) network of nanoconfined water therein was scrutinized by HB configuration fractions compared to those of bulk water and the influences on interfacial-molecule orientations relative to a nearby C atom plate. The second-rank orientation time correlation functions (OTCFs) of nanoconfined water were calculated and found to follow stretched-exponential, power-law, and power-law decays in a time series. To understand this naïve behavior of reorientation relaxation, the approach of statistica

SUBMITTER: Wang CW 

PROVIDER: S-EPMC11457136 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature