- Coarse Grained MD
- Mechanical / Viscosity / Viscoelasticity
- Interface / Phase Separation / Particle Dispersion
- Materials Science
Polymer nanocomposites are nanometer-sized superfine particles that are dispersed in polymers. Nanocomposites have many practical applications such as plastics, elastomers, adhesives, and ion-exchange resins due to their ability to make significant improvements in mechanical properties, thermal properties, gas permeability properties, and so on.
OCTA can evaluate the strength, heat resistance, and gas barrier properties of Nano-Composite Materials that contain nanoparticles (metal, fiber, filler, etc.) dispersed within a polymer.
Here, we have evaluated the mechanical properties (stress-strain property) of a composite material composed of hypothetical nanofiller added to polyethylene in a bulk state. When the size of each nanofiller particle is set to a radius of 1.5 nm, this causes the atoms of the polyethylene structure to have comparatively stronger interactions. Figure 1 shows a graph depicting the stress-strain values during deformation at a speed of 100 m/s at the glass-state temperature. The graph indicates that the Young's modulus and yield stress both increase due to the nanofiller.
Figure 1. Uniaxial Elongation Simulation of Nanocomposite Material
Some calculations can be conducted to evaluate the effects of changes in nanoparticle shape (discoid and other shapes), size, and surface properties on the material properties. Additionally, by evaluating the system's volume changes with respect to changes in pressure, the bulk modulus can also be evaluated.
-  Kimizuka, Ozawa, Iwashimizu, Japan Society of Polymer Processing Symposium '06, C-203, pp 111-112, (2006)