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.
- hybrid method
- molecular dynamics
Senda, Y., Fujio, M., Shimamura, S., Blomqvist, J., & Nieminen, R. M. (2012). Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method. Journal of Chemical Physics, 137(15), 1-6. . https://doi.org/10.1063/1.4759036