(572b) Molecular Modeling and Simulation of Core-Shell Particle

In order to develop new materials and composites with designed new properties, it is essential that these properties be predicted before preparation, processing, and experimental characterization. Despite the tremendous advances made in the modeling of the structural, thermal, mechanical and transport properties of materials at the macroscopic level (finite element analysis of complicated structures) there remains tremendous uncertainty about how to predict many critical properties related to performance. The fundamental problem here is that these properties depend on the atomic level interactions and chemistry. Molecular modeling is a powerful tool in the study of atomic structure and interactions at the nanometer length scale, and thus in the prediction of materials properties. The modeling and simulation methods at molecular level usually employ atoms, molecules or their clusters as the basic units considered. Molecular dynamic (MD) is a computer simulation technique that allows one to predict the time evolution of a system of interacting particles and estimate the relevant physical properties (molecular structure and interactions at interface, atomic diffusion coefficient, thermodynamics properties, intercalation kinetics and mechanical properties). Over the last fifteen years, owing to the rapid development of computers, polymeric systems have been the subject of intense study with MD simulations. In this work, it will be discussed the development of this technique as an useful tool to study and predict parameters of an emulsion polymerization process for obtaining core-shell nano-particles of polystyrene/poly(methyl methacrylate).