Molecular Dynamics Simulations of Polytetrafluoroethylene at Glassy Transition Temperature

摘要

The current research utilizes Molecular Dynamics Simulations to model and predict the PTFE glassy transition temperature using OPLS-AA PTFE force-field parameters. Achieving the aforementioned objective involved performing two major tasks. First, building PTFE amorphous structure using Material Studio®. Second, performing Molecular Dynamics simulations using NAMD®. The latter task involves a polymer relaxation process, which was started with NVT followed by NPT ensemble simulations to predict PTFE glassy transition temperature. The results of our simulations were in good agreement with experimental findings.