Solute location in a nanoconfined liquid depends on charge distribution
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Issue Date
2015-07Author
Harvey, Jacob A.
Thompson, Ward H.
Publisher
AIP Publishing
Type
Article
Article Version
Scholarly/refereed, publisher version
Rights
© 2015 AIP Publishing LLC
Metadata
Show full item recordAbstract
Nanostructured materials that can confine liquids have attracted increasing attention for their diverse properties and potential applications. Yet, significant gaps remain in our fundamental understanding of such nanoconfined liquids. Using replica exchange molecular dynamics simulations of a nanoscale, hydroxyl-terminated silica pore system, we determine how the locations explored by a coumarin 153 (C153) solute in ethanol depend on its charge distribution, which can be changed through a charge transfer electronic excitation. The solute position change is driven by the internal energy, which favors C153 at the pore surface compared to the pore interior, but less so for the more polar, excited-state molecule. This is attributed to more favorable non-specific solvation of the large dipole moment excited-state C153 by ethanol at the expense of hydrogen-bonding with the pore. It is shown that a change in molecule location resulting from shifts in the charge distribution is a general result, though how the solute position changes will depend upon the specific system. This has important implications for interpreting measurements and designing applications of mesoporous materials.
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Citation
Harvey, J. A., & Thompson, W. H. (2015). Solute location in a nanoconfined liquid depends on charge distribution. J. Chem. Phys., 143(4), 044701. doi:10.1063/1.4926936
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