Molecular Simulations of Laser Spike Annealing of Block Copolymer Lamellar Thin-Films.,Langmuir

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Molecular Simulations of Laser Spike Annealing of Block Copolymer Lamellar Thin-Films.
Langmuir ( IF 3.7 ) Pub Date : 2020-05-04 , DOI: 10.1021/acs.langmuir.0c00423
Chih-Yin Chen ₁ , Fernando A Escobedo ₁

Affiliation

We use molecular dynamics simulations to study the phase behavior of a coarse-grained lamella-forming A-b-B diblock copolymer under thin-film soft confinement for different heating cycle lengths, film thicknesses, and substrate–polymer affinities. This model describes the effect on thin-film morphology with a free surface (air–polymer interface) and a solid substrate. Our simulation results were first validated by showing that they capture changes for the order–disorder transition temperature with annealing conditions consistent with those found in laser spike annealing experiments, when the vertical lamella phase formed on neutral substrates. In addition, simulations with a substrate selective for a particular block revealed the formation of other phases, including a mixed vertical–horizontal lamella and a metastable island phase having horizontal but incomplete lamella layers. The nanoscale roughness features of this island phase, and hence its surface wettability, can be tuned with suitable choices of chemistry and annealing conditions.

中文翻译：

嵌段共聚物层状薄膜激光尖峰退火的分子模拟。

我们使用分子动力学模拟研究形成粗粒的A- b相的行为-B双嵌段共聚物在薄膜软约束下，具有不同的加热周期长度，膜厚度和底物-聚合物亲和力。该模型描述了具有自由表面（空气-聚合物界面）和固体基质的薄膜形态的影响。我们的模拟结果首先得到验证，表明当在中性基板上形成垂直薄片相时，它们捕获的有序-无序转变温度变化与退火条件与激光尖峰退火实验中发现的一致。此外，对特定块具有选择性的基质的模拟显示出其他相的形成，包括混合的垂直-水平薄层和具有水平但不完整的薄层的亚稳岛相。该岛相的纳米级粗糙度特征

更新日期：2020-05-04

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