【作者】 于晶莹； 杨光； 唐萍；

【Author】 Jingying Yu;Guang Yang;Ping Tang;State Key Laboratory of Molecular Engineering of Polymers;Department of Macromolecular Science,Fudan University;

【机构】 聚合物分子工程国家重点实验室； 复旦大学高分子科学系；

【摘要】 我们采用自洽场理论研究了刚-柔两嵌段高分子的三维空间相图,rod嵌段为刚棒模型,coil嵌段为柔性高斯链。采用准谱法数值求解包含各向同性的Flory-Huggins两体相互作用和Maier-Saupe取向相互作用的自洽场方程组。求解自洽场方程组时,采用四阶准谱算法求解柔性嵌段的扩散方程,用Fourier变换求刚棒链段的分布,用二十面体三角网格划分将取向方向u均匀地离散在单位球面上,并对取向进行积分。我们计算了取向相互作用uN=0,β=10的情况下,rod-coil两嵌段共聚物本体中XNODT。初步结果显示,在没有取向相互作用情况下,刚柔两嵌段共聚物本体相图XNODT最低点出现在f=0.45处,并且六角柱状相占据了相图大部分区域。这与Müller早期的计算结果基本一致。更多还原

【Abstract】 Self-consistent field theory is employed to study the 3D bulk phase diagram of rod-coil diblock copolymer system by incorporating Maier-Saupe orientational interactions between rods.On one hand,the forth order pseudo spectral method is used to calculate the modified diffusion equation;on the other hand,a unit vector defined on a spherical surface for describing the orientation of rigid blocks in 3D Euclidean space is discretized with an icosahedron triangular mesh to numerically integrate over rod orientation,which is confirmed to have higher numerical accuracy and stability compared to normal Gaussian quadrature.Phase diagram of rod-coil diblock copolymer is constructed as a function of the coil volume fraction and phase segregation strength with uN=0,β=10.It is discovered that the phase diagram is asymmetric with the lowest point at f=0.45.It is also found that the cylinder phase takes a larger area in the phase diagram,which is generally the same with the result of Müller..更多还原