Modelling nucleation and nano-particle structures

Abstract

Molecular modelling methods, including Simulated Annealing/Energy Minimization, Molecular Dynamics and Density Functional Theory are used to probe the nano-structures and aggregation mechanisms involved in the nucleation of two classes of inorganic material: microporous silicas and the II/VI semiconductor, ZnS. Simulations reveal a new structural chemistry for nano-particulate ZnS and provide insight into the pre-nucleation mechanisms of both classes of material. Studies of the silica systems emphasize the importance of including the effects of solvation and pH.

Acknowledgements

We are grateful to EPSRC, the EU Framework 6 NUCLEUS project, HPRN-CT-1999-00025 and SEP-CONACYT for funding this work. We are also grateful to Drs Dewi Lewis and Alexei Sokol for helpful discussions.