Microstructural study of mechanical properties of the ABA triblock copolymer using self-consistent field and molecular dynamics
Microstructural study of mechanical properties of the ABA triblock copolymer using self-consistent field and molecular dynamics
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DOI：
10.1063/1.1510728
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发表时间：
2002-11-01
影响因子：
4.4
通讯作者：
Doi, M
中科院分区：
文献类型：
--
作者：
Aoyagi, T;Honda, T;Doi, M
采用自洽场（SCF）计算和分子动力学（MD）模拟相结合的方法，研究了阿坝三嵌段共聚物应变-应力行为的分子机理。首先，通过SCF计算获得平衡结构。桥分数phi（桥）被认为是约0.4，0.6和0.8的层状，圆柱形和球形相，分别。根据SCF计算的链段分布，通过先前报道的方法产生平衡链构型[Aoyagi，Comput. 145，267（2002）]。然后通过MD模拟研究了加载和卸载行为。加载曲线示出应变软化，然后在约350%的应变下屈服，其中发生微区的破裂。在第二次拉伸-压缩循环中的应变-应力曲线不同于第一次循环。这种滞后效应也被视为小伸长率，其中域分裂不发生。(C)2002年美国物理学会。
The molecular mechanism of the strain-stress behavior of the ABA triblock copolymer is studied by combining self-consistent field (SCF) calculation and molecular dynamics (MD) simulation. First, the equilibrium structure was obtained by the SCF calculation. The bridge fraction phi(bridge) was found to be about 0.4, 0.6, and 0.8 for lamellar, cylindrical, and spherical phases, respectively. From the segment distribution calculated by the SCF, the equilibrium chain configuration was generated by the method reported previously [Aoyagi , Comput. Phys. Comm. 145, 267 (2002)]. The loading and unloading behavior was then studied by the MD simulation. The loading curve shows a strain-softening, and then a yielding at a strain of about 350%, where the breakup of microdomains takes place. The strain-stress curve in the second elongation-compression cycle is different from that of the first cycle. Such hysteresis effect is seen also for small elongation where the domain breakup does not take place. (C) 2002 American Institute of Physics.