首页> 外文期刊>The Journal of Chemical Physics >Facile equilibration of well-entangled semiflexible bead-spring polymer melts
【24h】

Facile equilibration of well-entangled semiflexible bead-spring polymer melts

机译:Facile equilibration of well-entangled semiflexible bead-spring polymer melts

获取原文
获取原文并翻译 | 示例
           

摘要

The widely used double-bridging hybrid (DBH) method for equilibrating simulated entangled polymer melts [Auhl et al., J. Chem. Phys. 119, 12718-12728 (2003)] loses its effectiveness as chain stiffness increases into the semiflexible regime because the energy barriers associated with double-bridging Monte Carlo moves become prohibitively high. Here we overcome this issue by combining DBH with the use of core-softened pair potentials. This reduces the energy barriers substantially, allowing us to equilibrate melts with N & SIME; 40N(e) and chain stiffnesses all the way up to the isotropic-nematic transition using simulations of no more than 100 x 10(6) time steps. For semiflexible chains, our method is several times faster than the standard DBH; we exploit this speedup to develop improved expressions for Kremer-Grest melts' chain-stiffness-dependent Kuhn length l(K) and entanglement length N-e.

著录项

获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号