ABSTRACT
A very important aspect of multiscale modeling is the processing and exchange of information between the different scales. In heterophase polymerization, there is always a continuous phase that contains dissolved molecules and/or macromolecules and also contains all dispersed phases. The modeling of each scale in heterophase polymerization will be considered in detail, considering a bottom-up approach, i.e., starting with the atomistic scale and finishing with the macroscopic scale. The atomistic scale considers the internal dynamics of atoms, i.e., the behavior of matter at a subatomic scale. At the molecular scale, the behavior of subatomic particles, such as electrons or protons, is no longer relevant, but the interaction between individual atoms and/or molecules is considered as a whole. Molecular dynamics simulation is a deterministic method used to follow the trajectories and velocities of an ensemble of atoms or molecules subjected to interatomic or intermolecular forces for a certain period of time.
