Modeling and simulation of nanocomposite based on poly propylene/graphene

The use of multi‐scale model (MSM) which co‐relates the microscopic and microscopic, temperature and morphology of crystals to each other is an important factor for determination of crystallinity in nanocomposite materials. Based on the MSM, an algorithm made of a combination of “finite volume method” (FVM) and the “pixel coloring method” (PCM) is mentioned. FVM technique is used in the large coarse grid for determination of macroscopic temperature degree and PCM is used for fine scale for investigation of the morphology of crystalline structure. In this article, role of cooling rate, the initial temperature and density of nucleation is studied. It is a novel study that is a combination of MSM with a multi‐scale algorithm is utilized for investigation of nanocomposite crystallization. It is proved that nucleation rate is decreased by increasing temperature and consequently spherulites having larger sizes are created. In nanocomposite samples, latent heat is appeared at 240 K, contrasting in the case of pristine polymer. These phenomena are due to the fact that nanoparticles produce a very large number of nucleating sites. POLYM. COMPOS., 40:E993–E1005, 2019. © 2018 Society of Plastics Engineers