Scientific Computation Research Center, Rensselaer Polytechnic Institute, Troy, New York 12180-3590, USA.
J Chem Phys. 2010 Oct 28;133(16):164902. doi: 10.1063/1.3493329.
A new method for generating equilibrated configurations of polymer melts is presented. In this method, the molecular weight of an equilibrated melt of polymers is successively doubled by affinely scaling the simulation box and adding beads along the contour of the chains. At each stage of molecular weight doubling, compressive deformations are produced on all length scales, while the random walk nature of the polymers is preserved, thereby requiring relaxation times significantly smaller than the reptation time to fully equilibrate the melt. This method preserves the topological state of individual polymers in the melt and its effectiveness is demonstrated for linear polymers with molecular weight N up to 1024, and cyclic polymers with N up to 8192. For the range of N studied, the method requires simulation time that scales as N(2) and is thought to be applicable to a variety of polymer architectures.
提出了一种生成聚合物熔体平衡构型的新方法。在该方法中，通过仿射缩放模拟盒并沿链的轮廓添加珠子，使聚合物平衡熔体的分子量连续加倍。在分子量加倍的每个阶段，都会在所有长度尺度上产生压缩变形，同时保留聚合物的随机行走性质，从而需要比 reptation 时间小得多的弛豫时间来完全平衡熔体。该方法保留了熔体中单个聚合物的拓扑状态，其有效性已通过分子量高达 1024 的线性聚合物和分子量高达 8192 的环状聚合物得到证明。在所研究的 N 范围内，该方法需要的模拟时间与 N 的平方成正比，并且被认为适用于各种聚合物结构。
