Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method.
نویسندگان
چکیده
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.
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عنوان ژورنال:
- The Journal of chemical physics
دوره 137 15 شماره
صفحات -
تاریخ انتشار 2012