Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method
Materials Science
2012-10-23 v1 Soft Condensed Matter
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 drastically compared with conventional equilibration methods. The polymers move on a wide range of the energy landscape 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.
Cite
@article{arxiv.1205.6582,
title = {Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method},
author = {Yasuhiro Senda and Miyuki Fujio and Shuji Shimamura and Janne Blomqvist and Risto M Nieminen},
journal= {arXiv preprint arXiv:1205.6582},
year = {2012}
}
Comments
13 pages