Molecular Simulation of Fluoropolymers

What is it about?

Molecular simulation can be considered as an experiment performed in a computer through a code. It aims to reveal properties at the molecular level. It should be differentiated from molecular modeling which concerns the theoretical aspect of quantum chemistry. Thanks to the progress in computers and performance of algorithms, molecular simulation has become a powerful tool to complement experiments and theories. Fluoropolymers are no exception to the rule, and leverage this progress. This chapter is aimed at providing an overview of the applicability of this technique for studying fluoropolymers, revealing the relevance of this powerful tool. To achieve this goal, an outline of computational models that will be discussed along the text is firstly exposed (section 2.). Quantum calculations and atomistic methods are briefly described. The following section deals with the study of polymerization of fluorine compounds (section 3.), which can be explicitly carried out at the quantum level. Developments of force fields which form the core of atomistic simulation for fluoropolymers are discussed in the next section (section 4.). The fifth section deals with calculations on a polymer of great importance among fluoropolymers, PVDF (section 5.). The last part treats some general applications (section 6.) benefiting from the use of computational tools: characterization, environment, fuel cells and coatings.

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