Water Confined in Cylindrical Pores: A Molecular Dynamics Study.

ABSTRACT: Molecular dynamics simulations of water confined in two hydrophilic cylindrical pores-PH and PL-that differ in their silanol surface concentration (7.6 and 3.0 nm(-2), respectively) have been performed at 300 K. A strong interaction of interfacial water molecules with the pore was systematically found and gives rise to a layering effect, a significant distortion of both the hydrogen bond network (HBN) and the tetrahedral structure of these water molecules, and a corresponding subdiffusive mean square displacement along the main axis of the pores. By contrast, water molecules in the inner part of both pores were found to behave similarly to bulk water. The HBN and the tetrahedral configuration of water were more gradually distorted in the PL pore given the larger heterogeneity and rugosity

SUBMITTER: Lerbret A 

PROVIDER: S-EPMC3427945 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature