Abstract

In order to simulate the thermal behavior of one of the most useful inorganic–organic hybrid materials, octa-functional polyhedral oligomeric silsesquioxane (POSS), molecular dynamics (MD) simulations of crystals of POSSs having methyl, i-butyl, and cyclopentyl substituents were performed using the universal force field. The crystal structures obtained by the MD calculations were in good agreement with those reported based on experimental results. On the basis of their molecular expansion behaviors, the lattice lengths were also evaluated, from which the expansion of each lattice length as a function of temperature was found to be dependent upon the substituents.