Reactive coarse-grained molecular dynamics simulations of nanoparticle/polymer nanocomposites

纳米颗粒/聚合物纳米复合材料的反应粗粒分子动力学模拟

• 批准号: 497066445
• 负责人: Professor Dr.-Ing. Raimund Rolfes
• 金额: --
• 依托单位: Institut für Statik und Dynamik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/497066445?language=en
• 关键词: Reactive; coarse; grained; molecular; dynamics

The growing technological need for novel high-performance materials imposes major challenges on today’s materials scientist. Synthetic nanocomposites are increasingly used in conditions where extreme mechanical loads have to be withstood. In the design of such materials, computer simulation techniques are becoming inevitable thanks to recent developments of modeling techniques and computational capacities. However, when it comes to predicting nanocomposite properties, current techniques fall short either of considering large enough systems (i.e. atomistic simulations) or accounting for the right underlying physics (i.e. continuum mechanics). In this ambitious project, which lies at the nexus of physics, chemistry and engineering, we propose a solution to these issues. Here, we put forward a novel multiscale simulation protocol based on adapting and improving some existing techniques to develop coarse-grained models for nanoparticle reinforced polymer nanocomposites. The characterizing feature of this project is to derive reactive coarse-grained force fields using a mapping procedure from all-atom molecular dynamics simulations. It allows simulations of large atomistic systems with an accurate description of the breaking of chemical bonds, which is indispensable to model damage mechanisms in the composite materials. The proposed methodology will be applied to an epoxy reinforced with boehmite nanoparticles, which have shown promising results as nanofillers. We will demonstrate the strength of the coarse-grained force fields in predicting the material properties in representative volume elements as a function of the most typical synthesis variables, such as the degree of polymer matrix crosslinking, filler content, and size and distribution of fillers. This project will also conclude with a general set of model development rules, laying the groundwork for coarse-grained simulations to become a major computational tool in the design of future nanocomposites.

在当今的材料上，对高性能的材料的需求越来越多，在机械载荷必须承受的情况下，由于最近的建模技巧和计算的发展，必须进行机械负载。系统（即原子仿真）或对物理的右基础。 - 纳米颗粒的固定模型使用全部原子的含量为nanofillers，表征了反应性的粗绿色力场。 - 在预测材料特性II N抑制体积元素中，如AST典型合成变量，例如聚合物基质的Degeree，该项目的填充物的交联。粗颗粒的模拟成为未来纳米复合设计设计的主要计算机工具。