Simulations of Fluoro Polymers: Prediction of Glass Transition Temperatures Using United Atom Force Fields
نویسندگان
چکیده
We report a new United Atom Force Field (denoted MSUA) for molecular dynamics simulation of the uoro polymers: Poly(tetra uoroethylene) (PTFE), Poly(vinylidene uoride) (PVDF), and Ethylene-tetra uoroethylene (ETFE). The MSUA was obtained from combining quantum chemistry and experimental results. Using the MSUA and periodic boundary conditions, we carried out molecular dynamics simulations using a Build-Anneal-Quench procedure. For PTFE, PVDF, and ETFE uoro polymers, these results predict transition temperatures (Tg) in good agreement with the experimental Tg.
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