Katie R. Mitchell-Koch and Ward H. Thompson. University of Kansas, Lawrence, KS
Natural and synthesized systems, such as proteins, zeolites, sol-gels, and reverse micelles, contain nanometer-sized cavities and/or pores and influence chemistry within the restricted space. Understanding the effects of confinement on a solute in nanoscale cavities can guide the design of novel materials that promote unique chemical behavior. Theoretical and experimental studies have shown absorption and fluorescence spectra of solvated dyes in nanoconfined systems to be dependent on cavity size and the nature of the solvent. In order to probe the role of entropy in the solvation of a model dye solute, Monte Carlo simulations have been used to calculate solute entropy as a function of distance from the cavity center in 10 and 15 Å cavities with methyl iodide, acetonitrile, and methanol solvents. The relationship between solute entropy and solvent packing will be discussed.
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