(466e) Modelling the Synthesis of Multifunctional Materials

We have used a variety of simulation techniques to study the behaviour and formation of surfactant templated materials. For cases when final structures can be described by equilibrium assemblies of surfactants and inorganic entities, lattice Monte Carlo simulations can provide a fast and versatile approach to determine the conditions when a given structure is expected [1-3]. We have shown that this approach is useful in understanding the distribution of functional groups in one-pot synthesis of surfactant templated materials when using organosilica precursors [2] and can qualitatively predict the various phases observed experimentally at different concentrations of hybrid precursors [3].

In this work we used lattice Monte Carlo simulations to study the phase diagrams of surfactant-inorganic materials and to analyse the distribution of functional groups in the inorganic framework or the liquid crystal template. Special emphasis is given to systems containing several functional groups.

[1] F. R. Siperstein, K.E. Gubbins Langmuir 2003, 19, 2049.

[2] A. Patti, A.D. Mackie, F.R. Siperstein Langmuir 2007, 23, 6771.

[3] A. Patti, V. Zelenak, A.D. Mackie, F.R. Siperstein J. Materials Chemistry 2009, 19, 724.