Combined Spectroscopic and Computational Approaches to Understand Surface Behavior of Aqueous Solutions
- Author(s): Parry, Krista Monique;
- Advisor(s): Tobias, Douglas J;
- et al.
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.