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Modelling early stages of sequential versus hierarchical self-assembly in supramolecular architectures

par Nicolis, Grégoire ;Kozak, John;Nicolis, C.
Référence Molecular Physics, 110, 7, page (395-402)
Publication Publié, 2012-04

Article révisé par les pairs

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Résumé :

We present a comparative analysis of sequential versus hierarchical mechanisms of self-assembly in supramolecular architectures. The analysis is multifaceted, drawing on and inter-relating insights from a kinetic mean-field analysis and one based on the theory of finite Markov processes, complemented by Monte Carlo calculations. We give explicit results for two reaction pathways that are likely to dominate in early stages of self-assembly, and draw attention to experimental studies to which our results pertain: crystallization of zeolites from the bulk phase and aggregation of surface-supported supramolecular structures. Among the several conclusions that can be drawn from the theory and the simulations is a crossover from one mechanism to another, depending on the values of system parameters. © 2012 Copyright Taylor and Francis Group, LLC.