Scale-Bridging Thermodynamic and Kinetic Simulation (STKS)
Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature
E. Mahmoudinezhad Zirdehi, A. Marquardt, G. Eggeler, F. Varnik.
Procedia Computer Science, Elsevier, 108, 265-271, (2017)
Effect of small molecules, as they penetrate into a polymer system, is investigated via molecular dynamics simulations. It is found that small spherical particles reduce the glass transition temperature and thus introduce a softening of the material. Results are compared to experimental findings for the effect of different types of small molecules such as water, acetone and ethanol on the glass transition temperature of a polyurethane-based shape memory polymer. Despite the simplicity of the simulated model, MD results are found to be in good qualitative agreement with experimental data.
Keyword(s): molecular dynamics; polymers; glass transition; diffusion