Temperature dependence of the Youngs modulus of polymers calculated using a hybrid molecular mechanics-molecular dynamics method

A hybrid molecular mechanics-molecular dynamics (MM-MD) method is proposed to calculate the Youngs modulus of polymers at various temperature. It overcomes the limitation that MD is restricted to extremely high strain rates. A case study based on poly-methyl-methacrylate demonstrates that, contrary to previous MD studies, the method is able to accurately reproduce the effect of temperature on the Youngs modulus in close agreement with experimental data. The method can also predict a more clear transition between the glassy and rubbery states than previous MD studies.