Kinetic step-growth polymerization: A dissipative particle dynamics simulation study.
Kinetic step-growth polymerization: A dissipative particle dynamics simulation study.
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DOI：
10.1063/1.4999050
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发表时间：
2018-01
期刊：
影响因子：
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通讯作者：
Dan Xu;Chunjian Ni;Youliang Zhu;Zhong-yuan Lu;Yao-Hong Xue;Hong Liu
中科院分区：
文献类型：
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作者：
Dan Xu;Chunjian Ni;Youliang Zhu;Zhong-yuan Lu;Yao-Hong Xue;Hong Liu
动力学逐步增长聚合反应的研究，再加上我们以前开发的反应算法在一个粗粒度的水平耗散粒子动力学。模拟结果表明，该逐步聚合反应符合二级反应动力学。我们应用该算法研究了具有不同柔性的亚基或受限亚基的逐步增长聚合。计算结果与Flory分布吻合较好，表明该算法能较好地描述这种逐步增长聚合反应。该算法为反应性聚合物体系中典型的逐步增长聚合反应的模拟提供了一个方便的平台。
Kinetic step-growth polymerization is studied by dissipative particle dynamics coupled with our previously developed reaction algorithm on a coarse-grained level. The simulation result proves that this step-growth polymerization obeys the second-order reaction kinetics. We apply this algorithm to study the step-growth polymerization using the subunits with different flexibilities or within confinement. Good agreement of the number fraction distributions with the Flory distribution is obtained, implying that this algorithm is reasonable to describe such a kind of step-growth polymerization. This algorithm can further supply a convenient platform for simulating typical step-growth polymerization in reactive polymer systems.