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首页> 外文期刊>Journal of nano research >Molecular Dynamics Simulation of Single-Walled Carbon Nanotube-PMMA Interaction
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Molecular Dynamics Simulation of Single-Walled Carbon Nanotube-PMMA Interaction

机译：单壁碳纳米管-PMMA相互作用的分子动力学模拟

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摘要

Mechanical performance of nanocomposites is strongly dependent on the interaction properties between the matrix and the reinforcement. Therefore, the aim of this work is to investigate the carbon nanotube - polymer interaction in nanocomposites. With the ever-increasing power of computers, and enormous advantage of parallel computing techniques, molecular dynamics is the favourite technique to simulate various atomic and molecular systems for this application. In order to simulate nanocomposites using molecular dynamics techniques, a stepwise approach was followed. First, a single-walled carbon nanotube was modelled as the reinforcing material. The validity of the model was examined by applying simple tension boundary conditions and comparing the results with the literature. Next, PMMA chains, with different geometries and molecular weights, were modelled employing the chemical potentials extracted from the literature. The last step included the modelling of the nanotubes surrounded by the matrix material and the investigation of the energy minimization for the system. Based on the results, the non-covalent interaction energy between a single-walled carbon nanotube and the PMMA matrix was obtained.
机译：纳米复合材料的机械性能在很大程度上取决于基体与增强材料之间的相互作用特性。因此，这项工作的目的是研究纳米复合材料中的碳纳米管-聚合物相互作用。随着计算机功能的不断增强以及并行计算技术的巨大优势，分子动力学是为该应用模拟各种原子和分子系统的最常用技术。为了使用分子动力学技术模拟纳米复合材料，采用了逐步方法。首先，将单壁碳纳米管建模为增强材料。通过应用简单的张力边界条件并将结果与​​文献进行比较，检验了模型的有效性。接下来，采用从文献中提取的化学势对具有不同几何形状和分子量的PMMA链进行建模。最后一步包括对基体材料包围的纳米管进行建模，并研究系统的能量最小化。基于该结果，获得了单壁碳纳米管和PMMA基质之间的非共价相互作用能。

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