Properties of aging FeCl2 clusters grown in supercritical water investigated by molecular dynamics simulations

摘要

We have investigated the growth and properties of FeCl2 nanoparticles from supercritical water by molecular dynamics simulations. After particle growth had finished after less than 250 ps, selected properties of the aging clusters such as structure, shape, and amount of crystal water content were analyzed for up to 1.5 ns simulation time. Very quick growth and shape relaxation of the clusters are observed. The developments of cluster size, radius of gyration, and moments of inertia with time have been analyzed. The number of water molecules that are part of the clusters is found to increase almost linearly with cluster size. The shape relaxation of the clusters happens faster after cluster-cluster collisions and faster than the time needed for the clusters to reorganize their structure and attain a highly ordered ground state structure. The development of the cluster structure with time as analyzed by radial distribution functions shows hardly any changes over time, but shows significant variations with system temperature and system density. © 2010 American Institute of Physics Article Outline INTRODUCTION METHODS RESULTS AND DISCUSSION CONCLUSIONS