A molecular dynamics simulation of water confined in a cylindrical SiO2 pore

TL;DR

This study uses molecular dynamics simulations to analyze the microscopic structure and behavior of water confined in a cylindrical silica pore, comparing results with experimental data and revealing effects of confinement and hydrophilic interactions.

Contribution

It provides a detailed molecular-level analysis of water in silica pores, aligning simulation results with experimental neutron diffraction data and elucidating the effects of confinement and surface interactions.

Findings

Confinement alters water's site-site distribution functions.

Hydrophilic surfaces induce wetting and affect hydrogen bonding.

Water near the center of the pore resembles bulk water.

Abstract

A molecular dynamics simulation of water confined in a silica pore is performed in order to compare it with recent experimental results on water confined in porous Vycor glass at room temperature. A cylindrical pore of 40 A is created inside a vitreous SiO2 cell, obtained by computer simulation. The resulting cavity offers to water a rough hydrophilic surface and its geometry and size are similar to those of a typical pore in porous Vycor glass. The site-site distribution functions of water inside the pore are evaluated and compared with bulk water results. We find that the modifications of the site-site distribution functions, induced by confinement, are in qualitative agreement with the recent neutron diffraction experiment, confirming that the disturbance to the microscopic structure of water mainly concerns orientational arrangement of neighbouring molecules. A layer analysis of MD results indicates that, while the geometrical constraint gives an almost constant density profile up to the layers closest to the interface, with an uniform average number of hydrogen bonds (HB), the hydrophilic interaction produces the wetting of the pore surface at the expenses of the adjacent water layers. Moreover the orientational disorder togheter with a reduction of the average number of HB persists in the layers close to the interface, while water molecules cluster in the middle of the pore at a density and with a coordination similar to bulk water.