Fig. 5: Temperature-dependent dynamics of nanoconfined water molecules.
From: Dielectric ordering of water molecules arranged in a dipolar lattice
Density functional theory molecular dynamics simulation during 15 ps and at five temperatures of two water molecules within two nanocages of cordierite crystal lattice, located next to each other along the channel c-axis (left) and within the ab-plane (right). The panels display projections of oxygen ions (O) and two protons (H1, H2) of the H2O molecules on the ab-plane; the c-axis is perpendicular to the figure plane. Red arrows represent the dipole moments of the molecules that show antiferroelectric alignment for molecules located along the channel and ferroelectric alignment for molecules in the ab-plane. Numbers correspond to the coordinates of atoms within the cages in fractions of translation vectors of cordierite unit cell.
