Study of the molecular weight dependence of glass transition temperature for amorphous poly( l-lactide) by molecular dynamics simulation

Abstract

Molecular dynamics simulation has been used to investigate the molecular weight dependence of glass transition temperature for amorphous poly( l-lactide). Amorphous PLLA systems were created using molecular modeling and NPT ensemble MD simulations were carried out using the modified OPLS-AA force field. The fractal dimension of the PLA systems was 1.62. The molecular weight dependence of glass transition temperature, self-diffusion coefficient and shear viscosity were studied and the good agreement between the simulation results and experiments was obtained.