The Hydrated Proton at the Water Liquid/Vapor Interface
Matt K. PetersenDepartment of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 S. 1400 E. Rm. 2020, Salt Lake City, Utah 84112-0850, and Department of Chemistry and Department of Physics, Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405Srinivasan S. IyengarDepartment of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 S. 1400 E. Rm. 2020, Salt Lake City, Utah 84112-0850, and Department of Chemistry and Department of Physics, Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405Tyler DayDepartment of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 S. 1400 E. Rm. 2020, Salt Lake City, Utah 84112-0850, and Department of Chemistry and Department of Physics, Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405Gregory A. VothDepartment of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, 315 S. 1400 E. Rm. 2020, Salt Lake City, Utah 84112-0850, and Department of Chemistry and Department of Physics, Indiana University, 800 E. Kirkwood Avenue, Bloomington, Indiana 47405
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Аннотация
The hydrated proton was studied at the water liquid/vapor interface using the multistate empirical valence bond (MS-EVB) methodology, which enables the migration of the excess proton to and about the interface through the fluctuating bond topology described by the Grotthuss shuttle mechanism. It was found in our model that the hydrated excess proton displays a marked preference for water liquid/vapor interfaces. The resulting stable surface structures can be explained through an examination of the bond network formed between the water/proton moiety and solvating water. These results suggest the excess proton can effectively behave as an amphiphile, displaying both hydrophobic and hydrophilic character.
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