A Monte Carlo and continuum study of mechanical properties of nanoparticle based films

A combination Monte Carlo and equivalent-continuum simulation approach was used to investigate the structure-mechanical property relationships of titania nanoparticle deposits. Films of titania composed of nanoparticle aggregates were simulated using a Monte Carlo approach with diffusion-limited aggregation. Each aggregate in the simulation is fractal-like and random in structure. In the film structure, it is assumed that bond strength is a function of distance with two limiting values for the bond strengths: one representing the strong chemical bond between the particles at closest proximity in the aggregate and the other representing the weak van der Waals bond between particles from different aggregates. The Young's modulus of the film is estimated using an equivalent-continuum modeling approach, and the influences of particle diameter (5-100 nm) and aggregate size (3-400 particles per aggregate) on predicted Young's modulus are investigated. The Young's modulus is observed to increase with a decrease in primary particle size and is independent of the size of the aggregates deposited. Decreasing porosity resulted in an increase in Young's modulus as expected from results reported previously in the literature.