Properties of aging FeCl2 clusters grown in supercritical water investigated by molecular dynamics simulations
作者： Norbert Lümmen , Bjørn Kvamme
DOI: 10.1063/1.3270158
关键词: Moment of inertia 、 Ground state 、 Cluster (physics) 、 Chemistry 、 Chemical physics 、 Crystal 、 Molecular dynamics 、 Supercritical fluid 、 Atomic physics 、 Radius of gyration 、 Relaxation (physics)
摘要: We have investigated the growth and properties of FeCl2 nanoparticles from supercritical water by molecular dynamics simulations. After particle had finished after less than 250 ps, selected aging clusters such as structure, shape, amount crystal content were analyzed for up to 1.5 ns simulation time. Very quick shape relaxation are observed. The developments cluster size, radius gyration, moments inertia with time been analyzed. number molecules that part is found increase almost linearly size. happens faster cluster-cluster collisions needed reorganize their structure attain a highly ordered ground state structure. development radial distribution functions shows hardly any changes over time, but significant variations s...
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