Polymer dynamics in the polymer-solid interphase: molecular dynamics simulations of 1,4- polybutadiene at graphite and alumina surfaces

聚合物-固体界面中的聚合物动力学：1,4-聚丁二烯在石墨和氧化铝表面的分子动力学模拟

• 批准号: 67274267
• 负责人: Professor Dr. Wolfgang Paul
• 金额: --
• 依托单位: Institut für Physik
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/67274267?language=en
• 关键词: Polymer; dynamics; polymer; solid; interphase

We will study a chemically realistic model of 1,4-polybutadiene Rouse chains using Molecular Dynamics simulations. The chemically realistic approach allows for a quantitative determination of a variety of experimentally accessible relaxation functions (e.g., dielectric response, NMR, scattering). Our simulations yield these experimental observables but in addition can be resolved as a function of distance to the solid interface on a much finer scale than experimentally possible, providing a detailed mechanistic picture of the segmental and large scale motions underlying experimental data. We will extend our study of 1,4-polybutadiene on graphite towards the glass transition temperature to determine to which degree the length scale over which the solid support influences the melt dynamics increases. We will expand this work by also looking at the relaxation behavior of this polymer on an amorphous support, choosing alumina as the model surface. To study the influence of solid confinement onto the dynamics of moderately entangled chains we will employ a coarse-grained model of 1,4-polybutadiene, which we have developed recently, and extend it to incorporate interactions with walls . Furthermore, we will study the structure and dynamics of polymer brushes grafted onto nanoparticles by theoretical and simulation methods.

我们将使用分子动力学模拟来研究1,4-聚丁二烯劳斯链的化学真实模型。化学上可行的方法允许定量测定各种实验可获得的松弛函数（例如，介电响应，核磁共振，散射）。我们的模拟产生了这些实验观察结果，但除此之外，可以在比实验可能的更精细的尺度上作为到固体界面的距离的函数来解决，提供了实验数据基础上的分段和大尺度运动的详细机制图。我们将把1,4-聚丁二烯在石墨上的研究扩展到玻璃化转变温度，以确定固体载体对熔体动力学影响的长度尺度增加到何种程度。我们将通过观察这种聚合物在无定形载体上的弛豫行为来扩展这项工作，选择氧化铝作为模型表面。为了研究固体约束对适度纠缠链动力学的影响，我们将采用我们最近开发的1,4-聚丁二烯粗粒度模型，并将其扩展到与壁的相互作用。此外，我们将通过理论和模拟方法研究接枝到纳米颗粒上的聚合物刷的结构和动力学。