Mesoporous materials that can confine liquids are of wide interest for applications including catalysis, sensing, and separations. Understanding the effects of nanoscale confinement on liquids in these materials is key to developing a set of principles for rational design. However, deriving the required detailed insight from spectroscopic measurements can be difficult. Time-dependent fluorescence (TDF) measurements are commonly used to probe solvation dynamics within nanoscale pores, yet a molecular-level picture for the observed changes from the bulk liquid remains a challenge. The results of molecular dynamics simulations of the commonly used fluorescent probe Coumarin 153 in nanoscale silica pores will be presented and discussed. A special focus will be made on gaining physical insight into the thermodynamic driving forces that dictate the dye molecule behavior. The dynamics of the solvent, and the corresponding TDF signals, will be considered along with the broader implications for chemistry in mesoporous materials.

Origins of long timescales in solvation dynamics of nanoconfined liquids

249th National Meeting (2015)

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