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dc.contributor.authorHarvey, Jacob A.
dc.contributor.authorThompson, Ward H.
dc.date.accessioned2016-12-19T21:23:07Z
dc.date.available2016-12-19T21:23:07Z
dc.date.issued2015-07
dc.identifier.citationHarvey, J. A., & Thompson, W. H. (2015). Solute location in a nanoconfined liquid depends on charge distribution. J. Chem. Phys., 143(4), 044701. doi:10.1063/1.4926936en_US
dc.identifier.urihttp://hdl.handle.net/1808/22267
dc.description.abstractNanostructured 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.en_US
dc.publisherAIP Publishingen_US
dc.rights© 2015 AIP Publishing LLCen_US
dc.subjectExcited Statesen_US
dc.subjectFree Energyen_US
dc.subjectGround Statesen_US
dc.subjectSolventsen_US
dc.subjectHydrogen Bondingen_US
dc.titleSolute location in a nanoconfined liquid depends on charge distributionen_US
dc.typeArticleen_US
kusw.kuauthorHarvey, Jacob A.
kusw.kuauthorThompson, Ward H.
kusw.kudepartmentChemistryen_US
dc.identifier.doi10.1063/1.4926936en_US
kusw.oaversionScholarly/refereed, publisher versionen_US
kusw.oapolicyThis item meets KU Open Access policy criteria.en_US
dc.rights.accessrightsopenAccess


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