中文摘要：

采用分子结构力学方法研究单壁碳纳米管的静、动态屈曲问题.用分子框架结构模型模拟碳纳米管的原子结构,碳原子之间的共价键被模拟为框架梁单元,碳原子被模拟为单元节点.通过能量等价原理建立基于分子结构力学的局部原子势和计算结构力学单元应变能之间的关系,得到梁的截面参数.建立了单壁碳纳米管等效梁单元空间框架的静、动力屈曲有限元模型,研究了单壁碳纳米管在轴向载荷作用下的屈曲变形和临界屈曲应变,并与连续介质力学模型及分子动力学的结果进行了比较.

英文摘要：

The molecular structural mechanics method is applied in modeling static and dynamical bulking of carbon nanotubes. A carbon nanotube is modeled as a geometrical frame-like structure and a covalent bond among carbon atoms as a frame-like beam,whereas a carbon atom acts as an element node. By using equivalence between the local atomic potential energy and elemental strain energy,the section parameters of the beam can be obtained. Based on the molecular structural model,the finite element model is developed to simulate the static and dynamic buckling behavior and critical buckling strain of single-walled carbon nanotubes under axial compression. The present results are compared with that of the continuum model and molecular dynamics model.