Integrated Simulation System for Soft Materials.

Polymer nanocomposites are nanometer-sized, superfine particles 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 nanocomposite material that contain nanoparticles (metal, fiber, filler) 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. With 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 the speed of 100 m/s also at the glass state temperature. The graph shows that the Young's modulus and yield stress both grow larger due to the nanofiller.

Here are some animations. Animation 1 [6570K] Animation 2 [614K]

Some calculation can be conducted to evaluate the effects of changes in nanoparticle shape (discoid and other shapes), size, and surface properties on material properties. Also, by evaluating system's volume changes with pressure changes, the bulk modulus can also be evaluated.

Reference
[1] Kimizuka, Ozawa, Iwashimizu, Japan Society of Polymer Processing Symposium '06, C-203, pp 111-112, (2006)