title: Modeling triblock surfactant-templated mesostructured cellular foams.
abstract: Lattice Monte Carlo simulations are used to understand the role of surfactant self-assembly in the synthesis of templated mesoporous materials with ultralarge pores. Our system consists of model triblock surfactants in the presence of oil, water, and inorganic oxide. Depending on the temperature and component concentrations, these systems phase separate, and the surfactant-rich phase forms structures such as cylinders, lamellae, and spheres ordered in repetitive arrangements. In the absence of oil, the structures are cylindrical with diameters of 100 A, but increasing oil concentration produces ultralarge spheres with diameters above 500 A. Our results closely resemble the cylinder to sphere transition associated with the synthesis of the mesostructured cellular foams (MCFs). Pore size distributions of our model structures are qualitatively comparable with the pore size distributions of MCFs obtained from adsorption experiments. We also observe an increase in average pore size with oil concentration, which is consistent with the experimental reportings.
authors.affiliation: Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695-7905, USA. sbhatta@unity.ncsu.edu
authors.forename: Supriyo
authors.initials: S
authors.lastname: Bhattacharya
authors.forename: Keith E
authors.initials: KE
authors.lastname: Gubbins