力电耦合作用下含液碳纳米管的可控力学行为研究

项目名称： 力电耦合作用下含液碳纳米管的可控力学行为研究

项目编号： No.11302037

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 叶宏飞

作者单位： 大连理工大学

项目金额： 26万元

中文摘要： 研究和发展具备可控力学性能的纳米元器件对于在纳米尺度下实现精确的控制性操作具有重要的科学意义和应用价值。本项目拟基于分子动力学模拟方法，结合经典连续介质相关理论，开展两端由富勒烯半球封闭的含水和含离子溶液的碳纳米管在力电耦合场中的可控力学行为研究。通过数值模拟和理论分析，认识水分子和离子在外部电场和限制环境双重作用下的状态、构型和动力学行为的变化情况，揭示含水碳纳米管的弹性模量、临界屈曲应力等力学性质随着外部电场强度和方向的变化规律，阐明含离子溶液碳纳米管的拉伸、弯曲等变形行为与外部电场强度和方向之间的变化关系，建立能够描述由电场强度和方向控制的含液碳纳米管可变力学行为的力电耦合理论模型。项目的研究结果将为纳米尺度控制性元器件的设计和制造提供有参考价值的理论依据和指导。

中文关键词： 力电耦合；含液碳纳米管；可调控力学性质；可控变形行为；分子筛

英文摘要： Studying and developing the nano-devices with the controllable mechanical performance can provide a scientific reference and a practical scheme for executing the controlling operation accurately in the nanoscale system. In this project, the controllable mechanical behaviors of the water-filled and the ionic liquid-filled carbon nanotubes with two half-fullerene caps in the electro-mechanical field will be examined on the basis of the molecular dynamics simulations and the relevant classical continuum theories. Through the numerical simulations and the theoretical researches, this project will focus on: the states, the configurations and the dynamic behaviors of the water molecules and the ions under the coupling effect of the external electric field and the confined environment; the variation of the mechanical property of the water-filled carbon nanotubes (the elastic modulus, the critical buckling stress and so on) with the intensity and the direction of the electric field; the variation of the deformation of the ionic liquid-filled carbon nanotubes (tension, bending and so on) with the intensity and the direction of the electric field; the theoretical model describing the changeable mechanical behavior of the fluid-filled carbon nanotubes with the intensity and the direction of the electric field. The outcomes

英文关键词： Electro-mechanical coupling；liquid-filled carbon nanotubes；tunable mechanical property；controllable deformation behavior；molecular sieve