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首页> 外文会议>8th China international nanoscience and technology symposium >Molecular dynamics simulation for mechanical properties of CNT/Polyethylene composites
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Molecular dynamics simulation for mechanical properties of CNT/Polyethylene composites

机译：CNT /聚乙烯复合材料力学性能的分子动力学模拟

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摘要

The pull-out process of the carbon nanotube from polyethylene was simulated by molecular dynamics method. A model of a carbon nanotube in polyethylene was established. In the simulation, Adaptive intermolecular Reactive Empirical Bond Order(ARIEBO) potential was adopted to describe the interaction of C-C and C-H in the carbon nanotube and polymer, and Leonard-Jones pair potential was used to describe the interaction between the carbon nanotube and polymer; NVT ensemble was adopted in the whole simulation and Nose-Hoover method was used to control the temperature at absolute zero, which avoided the influence induced by thermal activation; Verlet algorithm was used to solve molecular dynamics equations in the procedure of simulation. The deformation and forces on interfaces between the carbon nanotube and polymer was analyzed by simulating the process of pulling-out of the carbon nanotube from polyethylene.
机译：通过分子动力学方法模拟了从聚乙烯中拉出碳纳米管的过程。建立了聚乙烯中碳纳米管的模型。在模拟中，采用自适应分子间反应性经验键序（ARIEBO）势能描述碳纳米管与聚合物之间的C-C和C-H相互作用，而Leonard-Jones对势则描述了碳纳米管与聚合物之间的相互作用。整个模拟采用NVT集成，采用鼻子-胡佛（Nose-Hoover）方法将温度控制在绝对零，避免了热激活引起的影响。在仿真过程中，采用Verlet算法求解分子动力学方程。通过模拟从聚乙烯中拉出碳纳米管的过程，分析了碳纳米管与聚合物之间的界面上的变形和作用力。

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