title: Modeling the early stages of self-assembly in nanophase materials. II. Role of symmetry and dimensionality.
abstract: We study the early stages of self-assembly of elementary building blocks of nanophase materials, considering explicitly their structure and the symmetry and the dimensionality of the reaction space. Previous work [Kozak et al., J. Chem. Phys. 134, 154701 (2007)] focused on characterizing self-assembly on small square-planar templates. Here we consider larger lattices of square-planar symmetry having N = 255 sites, and both hexagonal and triangular lattices of N = 256 sites. Furthermore, to assess the consequences of a depletion zone above a basal layer (λ = 1), we study self-assembly on an augmented diffusion space defined by λ = 2 and λ = 5 stacked layers having the same characteristics as the basal plane. The effective decrease in the efficiency of self-assembly of individual nanophase units when the diffusion space is expanded, by increasing the template size and/or by enlarging the depletion zone, is then quantified. The results obtained reinforce our earlier conclusion that the most significant factor influencing the kinetics of formation of a final self-assembled unit is the number of reaction pathways from one or more precursor states. We draw attention to the relevance of these results to zeolite synthesis and reactions within pillared clays.
authors.affiliation: DePaul University, 243 South Wabash Avenue, Chicago, Illinois 60604-2301, USA. kozak@depaul.edu
authors.forename: John J
authors.initials: JJ
authors.lastname: Kozak
authors.forename: G
authors.initials: G
authors.lastname: Nicolis
mesh_terms: D007700:Kinetics; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D017641:Zeolites / Q000138:chemical synthesis / Q000737:chemistry
chemical_list: D017641:Zeolites