Self-intermediate scattering function analysis of supercooled water confined in hydrophilic silica nanopores

We study the temperature dependence of the self-intermediate scattering function for supercooled water confined in hydrophilic silica nanopores. We simulate the simple point charge/extended model of water confined to pores of radii 20 Å, 30 Å, and 40 Å over a temperature range of 210 K to 250 K. First, we examine the temperature dependence of the structure of the water and find that there is layering next to the pore surface for all temperatures and diameters. However, there exists a region in the center of the pore where the density is nearly constant. Using the density profile, we divide confined water into different regions and compare the dynamics of the water molecules that start in these regions. To this end, we examine the mean-squared displacement and the self-intermediate scattering functions for the water hydrogens, which would allow one to connect our results with quasi-elastic neutron scattering experiments. We examine the dependence of the self-intermediate scattering function on the magnitude and direction of the wavevector, as well as the proximity to the silica surface. We also examine the rotational-translational decoupling. We find that the anisotropy of the dynamics and the rotational-translational decoupling is weakly temperature dependent.