Understanding the Structure and Dynamics of Solvated Electrons Using Ultrafast Spectroscopy and Mixed Quantum/Classical Molecular Dynamics Simulation

University Of California-Los Angeles, Los Angeles CA

Investigators

Abstract

In this project funded by the Chemical Structure, Dynamics and Mechanisms Program A of the Chemistry Division, Prof. Benjamin J. Schwartz of UCLA is using a combination of experimental and theoretical techniques to unravel the structure and behavior of solvated electrons. The ability to combine experiment and theory in this way provides outstanding educational opportunities not only to undergraduate and graduate students, but also to Los Angeles area high school students via an outreach program for science teachers. The broader impacts of this work include a better understanding of solvated electrons, which play central roles in radiation chemistry (it is reactions with solvated electrons that makes ionizing radiation dangerous to living organisms) and electron transfer reactions (such as those in both biology and batteries). The experimental focus of the project is based on using ultrafast spectroscopy to study the properties of solvated electrons. Ultrafast spectroscopy takes advantages of pulses of light that are extremely short (~100 fs), providing a means to "stop action" of the electrons on the time scale with which molecules move in room temperature liquids. The theoretical focus of the project is based on mixed quantum/classical simulations. Here, quantum mechanics is used to describe the properties of the solvated electrons, but the solvent molecules are treated classically. The simulations can be used to calculate the results of the ultrafast spectroscopy experiments, so that together, the combination of experiments and simulations can provide new insights into the structure and reactivity of this interesting and important chemical species.