报告
链条(单位)
材料科学
分子动力学
聚合物
统计物理学
空格(标点符号)
放松(心理学)
单体
动力学(音乐)
化学物理
物理
计算机科学
计算化学
复合材料
化学
天文
操作系统
社会心理学
声学
心理学
作者
Yuichi Masubuchi,Giovanni Ianniruberto,Francesco Greco,G. Marrucci
标识
DOI:10.1088/0965-0393/12/3/s03
摘要
A novel simulation method that can calculate the long-time response of polymeric liquids in the entangled state is described. The polymer chain is replaced by a sequence of subchains connecting consecutive entanglements, called the 'primitive' chain. Collectively, the primitive chains form a rubberlike network, the nodes of which are the entanglements. The dynamics is modelled separately in two parts: motion of the entanglements in space and motion of monomers along the primitive chain (reptation). Hence, in contrast to other long-time simulations based on the tube model, and similarly to conventional short-time molecular dynamics, the real space arrangement of the chains is accounted for. In this paper, extensions of the model towards fast flows, large deformations, branched polymers and polymer blends are introduced, in order to obtain simulations of polymeric systems with a variety of molecular structures over the longest relaxation time of the system. Quantitative tests against existing experimental data indicate good agreement with just two adjustable parameters, which are the scale factors in space and time.
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