Temperature dependence of the Young's modules of polymers calculated using a hybrid molecular mechanics-molecular dynamics method

IH Sahputra and A Alexiadis and MJ Adams, JOURNAL OF PHYSICS-CONDENSED MATTER, 30, 355901 (2018).

DOI: 10.1088/1361-648X/aad588

A hybrid molecular mechanics-molecular dynamics (MM-MD) method is proposed to calculate the Young's 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- methylmethacrylate demonstrates that, contrary to previous MD studies, the method is able to accurately reproduce the effect of temperature on the Young's 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.

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