Packing of poly(tetrafluoroethylene) in the liquid state: Molecular dynamics simulation and theory
M Tsige and JG Curro and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 129, 214901 (2008).
Molecular dynamics simulations and polymer reference interaction site model theory calculations were carried out on the C(48)F(98) oligomer of poly(tetrafluoroethylene) (PTFE) at 500 and 600 K. The exp-6 force field of Borodin, Smith, and Bedrov, was used in both the simulation and theory. The agreement between theory and simulation was equivalent to earlier studies on polyolefin melts. The intermolecular pair correlation functions of PTFE were shifted to larger distances relative to polyethylene (PE) due to the difference in the van der Waals radii of F and H atoms. A similar shift to lower wave vectors was found in the structure factor of PTFE relative to PE.
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