聚硅氧烷嵌段共聚物中微相分离的计算机模拟

Computer simulation of micro-phase separation in poly-siloxane block copolymer

通过RIS Metropolis Monte-Carlo方法建立了PDMS、PDPS以及嵌段共聚物PDMS/PDPS的模型,并用COMPASS力场和智能最小化方法对模型进行了能量最小化计算。采用共混相图、红外光谱和X射线的方法研究了PDMS/PDPS嵌段共聚物的微相结构,结果表明PDMS和PDPS存在微相分离现象；在PDMS/PDPS共聚物结构中,稳定的螺旋结构在与具有无规线团结构的PDMS共聚后,受到部分破坏,形成了新的无规线团区,具有特定的微相结构。

The models of PDMS, PDPS and PDMS/PDPS block copolymer generated by RIS Metropolis Monte-Carlo procedure, COMPASS forcefeild and adopted-basis Newton-Raphson method were used to minimize their energy. Micro-phase structure of the PDMS/ PDPS block copolymer was studied by blend phase diagram, IR spectrum and X-ray diffraction. The result indicative of Micro-phase separation in block copolymer PDMS/DDPS, and the steady helical structure of PDPS was destroyed and new random clew region generated when it co-polymerized with the random clew structure polymer PDMS, and there is micro-phase structure in block copolymer PDMS/PDPS.