摘要
采用动态密度泛函理论(DDFT)方法对两嵌段和三嵌段共聚物熔体微相分离后的三维介观结构进行了模拟研究,考察了共聚物链长N=12下组分A、B不同配比的11种两嵌段共聚物和10种三嵌段共聚物,通过等密度面图很好地表述了微相分离后的三维介观结构。通过比较序参数p、自由能F和熵S随时间的变化,发现当组分A与组分B的链节数之比NA/NB和模拟参数均相同时,两嵌段共聚物熔体比三嵌段共聚物熔体容易发生微相分离,而三嵌段共聚物越不对称,微相分离越容易。
The dynamic mean-field density functional theory (DDFT) is used to study the three-dimensional mesoscopic structure of diblock and triblock copolymer melts after microphase separation. 11 types of diblock copolymers and 10 types of triblock copolymers with the chain length N=12 are considered. The three-dimensional mesoscopic structure is obviously described by density isosurface. According to the evolutions of order parameter p、free energy F and entropy S, it is concluded that the microphase separation of diblock copolymer is easier than that of triblock copolymer at same conditions, and the more asymmetric the molecular structure is, the easier the microphase separation of triblock copolymer is.
出处
《功能高分子学报》
CAS
CSCD
北大核心
2005年第2期173-179,共7页
Journal of Functional Polymers
基金
国家自然科学基金(20236010
20476025)
上海市高校网格E研究院项目(200303)
上海市教委资助项目
关键词
嵌段共聚物
介观结构
动态密度泛函理论
DDFT
模拟研究
介观动力学
dynamic density functional theory
diblock copolymer
triblock copolymer
three-dimensional mesoscopic structure
molecular simulation