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Combined Spectroscopic and Computational Approaches to Understand Surface Behavior of Aqueous Solutions

  • Author(s): Parry, Krista Monique
  • Advisor(s): Tobias, Douglas J
  • et al.
Abstract

In this work, the surface behavior of a number of organic and inorganic molecules in aqueous solution was analyzed using collaborative computational and spectroscopic approaches. It is well-established that some organic molecules (such as molecular HNO3) and inorganic ions (such as I−) have a propensity for the air/water interface, and this fact has significant implications for the role that these molecules may play in heterogeneous chemical reactions in the atmosphere.

Using molecular dynamics in combination with surface-sensitive spectroscopic methods such as vibrational-sum frequency generation spectroscopy and liquid-jet x-ray photoelectron spectroscopy, we have discovered some unexpected surface-propensity for various molecules and determined the driving forces responsible for such behavior.

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