Molecular Modeling of Fluoropolymers: Polytetrafluoroethylene

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A force field for solid state modeling of fluoropolymers predicted a suitable helical conformation but required further improvement in describing intermolecular effects. Though victory cannot yet be declared, the derived force fields improve substantially on those previously available. Preliminary molecular dynamics simulations with the interim force field indicate that modeling of PTFE chain behavior can now be done in an “all-inclusive” manner instead of the piecemeal focus on isolated motions and defects required previously. Further refinement of the force field with a backbone dihedral term capable of reproducing the complex torsional profile of perfluorocarbons has provided a parameterization that promises both qualitative and quantitative modeling of fluoropolymer behavior in the near future.