Modelagem e simulação de propriedades de polímeros: uma perspectiva crítica

Abstract

Polymer modeling and simulation are increasingly used as tools to help conduct experimental studies. With the evolution of computers, such tools can be easily implemented by materials research groups without an equipment barrier to cross. However, modeling polymer systems is not trivial and there is a range of different possible approaches. This perspective brings a presentation of these different approaches and their applications in the field of Science and Engineering of Polymeric Materials, as well as a review in relation to their capabilities. In conclusion, the best model of a macromolecule does not exist in an absolute way, it is situational. Variables, such as the atomistic detail required and the phenomenon addressed by the study, influence the choice of the type of model and how it is implemented in a simulation. Atomistic models are rarely preferred for polymeric systems due to their high computational cost, but occasionally find their use in studies of chemical reactions and blend miscibility. Coarse-grained models are more versatile and, as they are coarser, they demand less computational capacity. Therefore, they are the most used models in the field of polymeric materials, allowing studies on larger scales of size and time, such as the conformation of macromolecules and the forecast of properties such as density and Young’s modulus of polymers. Mean field models treat polymeric chains as continuous curves in space and have their applications centered on the thermodynamic study of phases in blends and copolymers systems. Finally, so-called multi-scale models can be achieved, for example, via a mixed use of different models, and are usually implemented in more complete studies of a specific polymer.