线型ABC三嵌段共聚物体相结构的模拟

Simulation on phase structure of linear ABC triblock copolymer

为了研究不同参数对线型ABC三嵌段共聚物熔体形态的影响,采用模拟退火方法,通过改变ABC三嵌段共聚物的模拟格子大小、各嵌段体积分数以及AC嵌段间的相互作用,模拟出多种三嵌段共聚物有序的体相结构,并与已有结果进行对比.研究结果表明:线型ABC三嵌段共聚物在本体中可以自组装得到层状相、层柱状相、双连通相、球状和穿孔层状相等有序结构.在对称三嵌段共聚物计算模拟中,固定嵌段总长度为24,当嵌段AC间相互作用力大小为1,嵌段B长度为5、6和9时,三嵌段共聚物分别呈双连通相、层状相和层柱状相;嵌段B的长度为8、10和12时,模拟体相结构均为层状相,且3种层状相的体相周期相差不大.在非对称三嵌段共聚物中,固定嵌段B的长度为4,当嵌段AC间的相互作用力大小为1,嵌段A的长度为9时,嵌段共聚物的模拟体相呈层中柱结构;当AC间相互作用力大小为10,嵌段A的长度取7时,嵌段共聚物的模拟体相呈穿孔层结构.

In order to study the effect of different parameters on the melt morphology of linear ABC triblock copolymer,the ordered bulk structures of various triblock copolymers were simulated and compared with previous studies by changing the simulated lattice size of ABC triblock copolymers,the volume fraction of each block and the interaction between ABC triblock copolymers using simulated annealing method.The results show that the linear ABC triblock copolymer can self-assemble in the bulk to obtain the layered phase,the columnar phase,the double connected phase,the spherical and the perforated lay-ered equal ordered structure.In the calculation of symmetric triblock copolymer whose total length of the fixed block is 24,the interaction between the block A and block C is 1,the triblock copolymers respectively appear double connected phase,layered phase and layered columnar phase when the length of the block B is 5,6,and 9,and the simulated bulk phase struc-tures all are lamellar phase and its period is similar when the length of the block B is 8,10,and 12.In the asymmetric triblock copolymer whose block B’length is 4,the simulated bulk phase of the block copolymer is column structure in layer when the interaction between block A and block C is 1 and the length of block A is 9.The simulated phase of the block copolymer is perforated layer structure when the interaction between block A and block C is 10 and the length of the block A is 7.