Molecular simulation of the glass transition of different configuration of polypropylene

Molecular mechanics and molecular dynamics methods have been used to investigate the glass transition of three different configuration of polypropylene.The glass transition temperature has been determined as the temperature making the discontinuity in slope of the V-T simulation data in NPT molecular dynamics simulation.There was good agreement between experimental results and values of Tg obtained from the simulations.The effects of chain flexibility and tacticity on the glass transition of PP have also been investigated.