Monte Carlo Simulation of Self-Assembled Ordered Hybrid Materials

Abstract

Lattice Monte Carlo simulations were performed to study the structure of hybrid organic-inorganic materials. Several cases were modeled where the composition corresponds to high surfactant concentration phases similar to that obtained from the synthesis of hybrid materials resulting from a phase separation. When using hybrid inorganic precursors, comparable to organosilicas, we observe that the organic segment is well mixed with the inorganic precursor and surfactant heads and no preferential location of the organic groups is observed. We show that the behavior of surfactant/hybrid precursor systems is analogous to those where co-surfactants or co-solvents are used, and that the lack of ordering in some cases can be explained by the change in solvent quality when using hybrid precursors. A comparison of structural characterization of the different phases using several tools, such as aggregate size distribution, density profiles, and pair radial distribution function is presented.