Abstract
Effective and fast convergence toward an equilibrium state for long-chain polymer melts is realized by a hybrid method coupling molecular dynamics and the elastic continuum. The required simulation time to achieve the equilibrium state is reduced compared with conventional equilibration methods. The polymers move on a wide range phase space due to large-scale fluctuation generated by the elastic continuum. A variety of chain structures is generated in the polymer melt which results in the fast convergence to the equilibrium state.
| Original language | English |
|---|---|
| Article number | 154115 |
| Pages (from-to) | 1-6 |
| Journal | Journal of Chemical Physics |
| Volume | 137 |
| Issue number | 15 |
| DOIs | |
| Publication status | Published - 2012 |
| MoE publication type | A1 Journal article-refereed |
Keywords
- hybrid method
- molecular dynamics
- polymers