We simulate a simple nanocomposite consisting of a single spherical nanoparticle surrounded by coarse-grained polymer chains. The polymers are composed of two different monomer types that differ only in their interaction strengths with the nanoparticle. We examine the effect of adjusting copolymer sequence on the structure as well as the end-to-end vector autocorrelation, bond vector autocorrelation, and self-intermediate scattering function relaxation times as a function of distance from the nanoparticle surface. We show how the range and magnitude of the interphase of slowed dynamics surrounding the nanoparticle depend strongly on sequence blockiness. We find that, depending on block length, blocky copolymers can have faster or slower dynamics than a random copolymer. Certain blocky copolymer sequences lead to relaxation times near the nanoparticle surface that are slower than those of either homopolymer system. Thus, tuning copolymer sequence could allow for significant control over the nanocomposite behavior.

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共聚物序列对纳米颗粒表面附近结构和弛豫时间的影响†

我们模拟了一个简单的纳米复合材料，它由被粗粒聚合物链包围的单个球形纳米颗粒组成。聚合物由两种不同的单体类型组成，它们的区别仅在于它们与纳米颗粒的相互作用强度不同。我们研究了调节共聚物序列对结构的影响，以及端到端矢量自相关，键矢量自相关和自中间散射函数弛豫时间随距纳米粒子表面距离的变化而变化的作用。我们展示了围绕纳米粒子的慢速动力学的相间范围和大小如何强烈依赖于序列的封闭性。我们发现，取决于嵌段长度，嵌段共聚物比无规共聚物具有更快或更慢的动力学。某些嵌段共聚物序列导致在纳米颗粒表面附近的弛豫时间比任一均聚物系统的弛豫时间慢。因此，调节共聚物序列可以允许对纳米复合材料行为的显着控制。