Molecular Simulation of Fluoropolymers

Molecular simulation consider as an experiment performed in a computer through a code. It aims to reveal properties at the molecular level. This chapter overviews the applicability of this technique for studying fluoropolymers, revealing the relevance of this powerful tool. The focus is on scales where fluorine atoms are explicitly pictured, that is, the quantum computational and atomistic domain. Quantum computational methods mainly used in systems for which electronic properties are of interest, such as molecular orbitals, Nuclear Magnetic Resonance (NMR) spectra, and polarizability. Quantum chemistry combined with statistical physics concepts became an efficient tool to capture the underlying mechanism of any reactions. However, in the case of polymerization, the polymer chain length increases the level of difficulty. Studying telomerization offers a very interesting alternative. The radical telomerization of fluorinated olefins is experimentally well documented.