Water confinement in small polycylic aromatic hydrocarbons

The confinement of water molecules is vital in fields from biology to nanotechnology. The conditions allowing confinement in small finite polycyclic aromatic hydrocarbons (PAHs) are unclear, yet are crucial for understanding confinement in larger systems. Here, we report a computational study of water cluster confinement within PAHs dimers. Our results serve as a model for larger carbon allotropes and for understanding molecular interactions in confined systems. We identified size and structural motifs allowing confinement and demonstrated the motifs in various PAHs systems. We show that optimal OHMIDLINE HORIZONTAL ELLIPSIS pi interactions between water clusters and the PAH dimer permit optimal confinement to occur. However, the lack of such interactions leads to the formation of CHMIDLINE HORIZONTAL ELLIPSISO interactions, resulting in less ideal confinement. Confinement of layered clusters is also possible, provided that the optimal OHMIDLINE HORIZONTAL ELLIPSIS pi interactions are conserved.