Molecular Dynamics Simulation of the Formation of Polymer Networks
Molecular Dynamics Simulation of the Formation of Polymer Networks
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DOI：
10.1002/mats.200700011
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发表时间：
2007-07
影响因子：
1.4
通讯作者：
Wen Yang;Dongshan Wei;Xigao Jin;Q. Liao
中科院分区：
文献类型：
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作者：
Wen Yang;Dongshan Wei;Xigao Jin;Q. Liao
采用分子动力学方法，对不同量的三官能度交联剂在不同体系数密度下与3000个长度为10 ~ 30个单体的预聚体直链无规端接形成网络的过程进行了动态模拟。交联动力学的研究表明，在化学计量数的交联剂存在下，自由端分数的时间演化在时间t-3/4内按幂律衰减。这种结垢行为不同于致密聚合物熔体中的结垢行为。所得网络的结构分析表明，网络结构的缺陷强烈依赖于初始合成条件，包括初始系统数密度和交联剂与前体聚合物链端的比率。
The random end linking of different amounts of trifunctional crosslinkers with 3 000 prepolymer linear chains, with length varying from 10 to 30 monomers, to form networks at different system number densities was dynamically simulated by the molecular dynamics method. Investigation of the crosslinking kinetics shows that, with a stoichiometric number of crosslinkers present, the time evolution of free ends fraction decays as a power law in time t -3/4 . This scaling behavior is different from the one in a dense polymer melt. Structural analyses of the resulting networks indicate that the imperfections of the network structure strongly depend on the initial synthesis conditions including the initial system number density and the ratio of crosslinkers to precursor polymer chain ends.