Matsen M W
Department of Mathematics, University of Reading, Reading RG6 6AX, Whiteknights, UK.
Eur Phys J E Soft Matter. 2009 Dec;30(4):361-9. doi: 10.1140/epje/i2009-10534-3. Epub 2009 Dec 3.
We study the numerical efficiency of solving the self-consistent field theory (SCFT) for periodic block-copolymer morphologies by combining the spectral method with Anderson mixing. Using AB diblock-copolymer melts as an example, we demonstrate that this approach can be orders of magnitude faster than competing methods, permitting precise calculations with relatively little computational cost. Moreover, our results raise significant doubts that the gyroid (G) phase extends to infinite chi N . With the increased precision, we are also able to resolve subtle free-energy differences, allowing us to investigate the layer stacking in the perforated-lamellar (PL) phase and the lattice arrangement of the close-packed spherical ( S (cp) phase. Furthermore, our study sheds light on the existence of the newly discovered Fddd ( O(70) morphology, showing that conformational asymmetry has a significant effect on its stability.
我们通过将谱方法与安德森混合法相结合，研究了求解周期性嵌段共聚物形态自洽场理论（SCFT）的数值效率。以AB二嵌段共聚物熔体为例，我们证明这种方法比其他竞争方法快几个数量级，能够以相对较低的计算成本进行精确计算。此外，我们的结果对螺旋状（G）相是否延伸到无限的χN提出了重大质疑。随着精度的提高，我们还能够分辨出细微的自由能差异，从而能够研究穿孔层状（PL）相中的层堆叠以及密堆积球形（S（cp）相的晶格排列。此外，我们的研究揭示了新发现的Fddd（O（70）形态的存在，表明构象不对称对其稳定性有显著影响。
