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首页> 外文期刊>The European physical journal, E. Soft matter >Segmental dynamics of polymers in nanoscopic confinements, as probed by simulations of polymer/layered-silicate nanocomposites
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Segmental dynamics of polymers in nanoscopic confinements, as probed by simulations of polymer/layered-silicate nanocomposites

机译：通过模拟聚合物/层状硅酸盐纳米复合材料探索的纳米范围内聚合物的分段动力学

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摘要

In this paper we review molecular modeling investigations of polymer/layered-silicate intercalates, as model systems to explore polymers in nanoscopically confined spaces. The atomic-scale picture, as revealed by computer simulations, is presented in the context of salient results from a wide range of experimental techniques. This approach provides insights into how polymeric segmental dynamics are affected by severe geometric constraints. Focusing on intercalated systems, i.e. polystyrene (PS) in 2 nm wide slit-pores and polyethylene-oxide (PEO) in 1 nm wide slit-pores, a very rich picture for the segmental dynamics is unveiled, despite the topological constraints imposed by the confining solid surfaces. On a local scale, intercalated polymers exhibit a very wide distribution of segmental relaxation times (ranging from ultra-fast to ultra-slow, over a wide range of temperatures). In both cases (PS and PEO), the segmental relaxations originate from the confinement-induced local density variations. Additionally, where there exist special interactions between the polymer and the confining surfaces (e.g., PEO) more molecular mechanisms are identified.
机译：在本文中，我们回顾了聚合物/层状硅酸盐插层体的分子建模研究，以此作为探索纳米级受限空间中聚合物的模型系统。计算机模拟显示的原子级图片是在来自各种实验技术的显着结果的背景下呈现的。这种方法提供了对聚合物段动力学如何受到严格的几何约束影响的见解。重点关注插层系统，即2 nm宽的缝隙中的聚苯乙烯（PS）和1 nm宽的缝隙中的聚环氧乙烷（PEO），揭示了段动力学的非常丰富的图景，尽管它受到拓扑约束。限制固体表面。在局部规模上，插层聚合物表现出非常宽的分段弛豫时间分布（在很宽的温度范围内，从超快到超慢）。在两种情况下（PS和PEO），节段松弛均源于约束引起的局部密度变化。另外，在聚合物与约束表面之间存在特殊相互作用的地方（例如，PEO），鉴定出更多的分子机理。

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