Computational Prediction of Rate Constants for Reactions Involved in Al Clustering.

Aluminum (Al) clustering processes via three types of association reactions are herein studied using classical molecular dynamics trajectory calculations. The simulations were carried out under realistic experimental conditions. The dependence of rate constants on temperature and cluster size was obtained. The association reactions have a very small activation barrier, and the activation energy increases with increasing temperature. Our prediction of reaction rate constants can be of interest for the study of Al nanoparticle growth using kinetic models.