嵌段共聚物中的链轨迹、畴形状与终端边界
Chain trajectories, domain shapes and terminal boundaries in block copolymers
AI总结：
针对软材料介观相堆积几何与分子构象关联模糊的问题，提出基于自洽场理论的方法，提取分析二嵌段共聚物链轨迹与堆积特征，建立了复杂形貌中链构象与中轴几何的明确关联。
摘要：
大分子在复杂介观相中的堆积几何结构对合成及生物软材料的自组织至关重要。近似模型或启发式模型依赖于关于柔性分子如何“嵌入”复杂组装体不同位置的、通常未经检验的假设，而物理组装体由大量涨落构象的系综形成，这模糊了介观相几何结构与底层排布之间的关联。本文提出一种方法，基于自洽场（SCF）理论中链构象的统计描述，提取并分析二嵌段共聚物（BCP）熔体这一典型软物质体系中的分子堆积特征。我们展示了如何从SCF推导得到的链段取向序参量，分析有序形貌中BCP链的平均轨迹。我们利用这些提取出的轨迹分析局部堆积几何的特征，包括链的弯曲与倾斜，以及在有序BCP形貌中划分不同畴的终端边界。我们通过聚焦二维（柱状）和三维（球状与双连续）形貌中可测量的堆积受挫特征来阐释这一分析，尤其明确建立了复杂形貌中链构象与其中轴几何结构之间的关联。
英文摘要：
The packing geometry of macromolecules in complex mesophases is of key importance to self-organization in synthetic and biological soft materials. While approximate or heuristic models rely on often-untested assumptions about how flexible molecules "fit in" to distinct locations of complex assemblies, physical assemblies derive from ensembles of fluctuating conformations, obscuring the connection between mesophase geometry and the underlying arrangements. Here, we present an approach to extract and analyze features of molecular packing in diblock block copolymer (BCP) melts, a prototypical soft matter system, based on the statistical description of chain conformations in self-consistent field (SCF) theory. We show how average BCP chain trajectories in ordered morphologies can be analyzed from the SCF-derived orientational order parameter of chain segments. We use these extracted trajectories to analyze the features of local packing geometry, including chain bending and tilt, as well as the terminal boundaries that delineate distinct domains in ordered BCP morphologies. We illustrate this analysis by focusing on measurable features of packing frustration in 2D (columnar) and 3D (spherical and bicontinuous) morphologies, notably establishing an explicit link between chain conformations in complex morphologies and their medial geometry.
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