A Monte Carlo and continuum study of mechanical properties of nanoparticle based films |
| |
Authors: | Oluwatosin Ogunsola Sheryl Ehrman |
| |
Institution: | (1) Department of Chemical and Biomolecular Engineering, Chemical and Nuclear Engineering Building, University of Maryland, College Park, MD, 20742, USA |
| |
Abstract: | 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. |
| |
Keywords: | Nanoparticles Titania Mechanical properties Aggregates Young’ s modulus Modeling and simulation Nanomaterials |
本文献已被 SpringerLink 等数据库收录! |