Abstract
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-methyl-methacrylate 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.
Original language | English |
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Article number | 355901 |
Number of pages | 6 |
Journal | Journal of Physics: Condensed Matter |
Volume | 30 |
Issue number | 35 |
DOIs | |
Publication status | Published - 7 Aug 2018 |
Keywords
- Molecular Dynamics Simulation
- glass transition
- Poly (methyl methacrylate) (PMMA)