超薄CNT薄膜的可缩放介观离散元计算研究
Computational Study of Ultrathin CNT Films with the Scalable Mesoscopic Distinct Element Method
摘要：
在这项工作中，我们提出了一个计算研究的小应变力学的独立的craftCNT膜面内加载。数值模拟的力学与现实的微观和纳米结构的代表性的大型标本。我们的模拟利用waLBerla多物理框架的介观离散元方法的可扩展实现。在我们的建模方法中，碳纳米管表示为相互作用的刚性段链。链中的相邻段通过弹性键连接，解决拉伸、弯曲、剪切和扭转变形。这些键代表CNT表面内的共价键合，并利用增强矢量模型（EVM）形式。相邻碳纳米管的片段与现实的粗粒度各向异性vdW势相互作用，使得接触中的碳纳米管能够相对滑动。先进的模拟技术使我们能够获得有关CNT材料行为的有用见解。特别地，已经确定CNT滑动期间的能量耗散导致延长的载荷传递，其调节CNT的弱结合组件的类似材料的机械响应。
英文摘要：
In this work we present a computational study of the small strain mechanics of freestanding ultrathin CNT films under in-plane loading. The numerical modeling of the mechanics of representatively large specimens with realistic micro- and nanostructure is presented. Our simulations utilize the scalable implementation of the mesoscopic distinct element method of the waLBerla multi-physics framework. Within our modeling approach, CNTs are represented as chains of interacting rigid segments. Neighboring segments in the chain are connected with elastic bonds, resolving tension, bending, shear and torsional deformations. These bonds represent a covalent bonding within CNT surface and utilize Enhanced Vector Model (EVM) formalism. Segments of the neighboring CNTs interact with realistic coarse-grained anisotropic vdW potential, enabling relative slip of CNTs in contact. The advanced simulation technique allowed us to gain useful insights on the behavior of CNT materials. In particular, it was established that the energy dissipation during CNT sliding leads to extended load transfer that conditions material-like mechanical response of the weakly bonded assemblies of CNTs.
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