Computational Studies of HCl Adsorption on Water Clusters

点击翻译按钮获取中文摘要

This starter grant award to the University of Tennessee will support the research of Professor Robert J. Hinde. The theme of the research is computational studies of hydrogen chloride adsorption on water clusters. The project employs molecular dynamics computer simulation techniques to study the atomic-scale dynamical processes involved in the adsorption of HCl molecules at the surface of small water clusters. This system represents a model for the adsorption of HCl molecules at the surface of macroscopic ice particles, such as those found in polar stratospheric clouds. In contrast to earlier theoretical work, this project models both the water and HCl molecules in a way that permits the molecules to dissociate into their component ions. Adsorption of HCl on polar stratospheric cloud particles is a key first step in the chain of events leading to depletion of stratospheric ozone above Antartica. This research will provide a better understanding of the rate and mechanism of the initial step in the ozone depletion cycle.