Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study

The behavior of mixtures of 1-octanol with water with different molar ratios confined inside the mesoporous silica SBA-15 was investigated by a combination of solid-state NMR spectroscopy and molecular dynamics (MD) simulations. Two-dimensional 1H–29Si FSLG-HETCOR NMR spectra revealed the orientation of 1-octanol relative to the pore walls. These arrangements are in good agreement with the preferred structures found by MD. In addition, MD simulations also shed light on molecular orientations and interactions in the pore center region, which are not resolvable by solid-state NMR.