The computational description of directed self-assembly (DSA) of copolymer materials requires the prediction of large-scale structure formation of copolymer materials guided by chemical or topographical patterns. The disparity between the periodicity of self-assembled structures and the large length scale of devices poses computational challenges that requires the use of highly coarse-grained models. The highest level of coarse-graining is achieved by continuum models that integrate out the molecular degrees of freedom and describe the system only by the local composition. We evaluate the abilities of two continuum models – the Swift–Hohenberg and Ohta–Kawasaki free-energy functionals – to describe directed self-assembly qualitatively and quantitatively by comparison to self-consistent field theory and particle-based simulations, illustrating applications to defect motion and annihilation and the design of guiding patterns for fabricating device-oriented structures. We devise a phenomenological mapping between the Ohta–Kawasaki model and the standard Gaussian chain model of block copolymers, highlight the advantages of the Ohta–Kawasaki model and discuss the significance of the disparity between the characteristic length scale of surface-directed spinodal self-assembly and the equilibrium domain spacing.

中文翻译：

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定向自组装的连续体模型†

共聚物材料的定向自组装（DSA）的计算描述需要预测由化学或形貌图案指导的共聚物材料的大规模结构形成。自组装结构的周期性与设备的大型标度之间的差异带来了计算难题，需要使用高度粗糙的模型。最高水平的粗粒度是通过连续模型实现的，该模型整合了分子的自由度并仅通过局部组成来描述系统。我们通过与自洽场理论和基于粒子的模拟相比较，定性和定量地评估了两个连续体模型-Swift–Hohenberg和Ohta–Kawasaki自由能泛函的能力，说明了在缺陷运动和hil灭中的应用以及用于制造面向设备的结构的引导图案的设计。我们设计了Ohta-Kawasaki模型与嵌段共聚物的标准高斯链模型之间的现象学映射，强调了Ohta-Kawasaki模型的优势，并讨论了表面定向节线自组装体特征长度尺度之间差异的重要性。和平衡域间距。