Process-directed self-assembly of block copolymers: a computer simulation study
Process-directed self-assembly of block copolymers: a computer simulation study
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DOI：
10.1088/0953-8984/27/19/194101
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发表时间：
2015-04
期刊：
影响因子：
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通讯作者：
M. Müller;De-Wen Sun
中科院分区：
文献类型：
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作者：
M. Müller;De-Wen Sun
自组装嵌段共聚体系的自由能景观具有大量的介稳极小值和伴随的长时间的驰豫时间。通过调整热力学条件的快速变化(猝灭)，人们可以在特定的亚稳状态下重复捕获随后的自组装动力学。为此，有必要(1)控制定义明确的高度不稳定状态的产生，以及(2)设计不稳定状态，以使随后的结构形成的自发动力学达到所需的亚稳态形态。这种以工艺为导向的自组装提供了一种通过合成或混合来微调分子结构的替代方案，例如，为了制造复杂的网络结构。将我们的模拟结果与最近发展的自由能技术相比较，我们强调了非平衡分子构象在起始态中的重要性，并激发了局域密度守恒的意义。
The free-energy landscape of self-assembling block copolymer systems is characterized by a multitude of metastable minima and concomitant protracted relaxation times of the morphology. Tailoring rapid changes (quench) of thermodynamic conditions, one can reproducibly trap the ensuing kinetics of self-assembly in a specific metastable state. To this end, it is necessary to (1) control the generation of well-defined, highly unstable states and (2) design the unstable state such that the ensuing spontaneous kinetics of structure formation reaches the desired metastable morphology. This process-directed self-assembly provides an alternative to fine-tuning molecular architecture by synthesis or blending, for instance, in order to fabricate complex network structures. Comparing our simulation results to recently developed free-energy techniques, we highlight the importance of non-equilibrium molecular conformations in the starting state and motivate the significance of the local conservation of density.