The Mechanics of Inorganic Nanotubes from Molecules to Materials

无机纳米管从分子到材料的力学

• 批准号: 0301048
• 负责人: Paul Heyliger
• 金额: $ 6.84万
• 依托单位: Colorado State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-05-01 至 2005-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0301048&HistoricalAwards=false
• 关键词: Mechanics; Inorganic; Nanotubes; Molecules; Materials

ABSTRACTThe Mechanics of Inorganic Nanotubes from Molecules to MaterialsPaul R. Heyliger and Anthony Rappe'Departments of Civil Engineering and ChemistryColorado State UniversityFort Collins CO 80523 Inorganic single wall nanotubes (SWNT) are modeled over a range of three size scales that represent the key physical characteristics when considering nanotubes as individual elements or as components within a composite system. The nanotubes will first be modeled at the atomic scale using an extension of the molecular mechanics force field approach. Simulations will be completed for SWNT under the various types of loadings under which these elements will usually be subjected. The energies associated with these distortions can then be computed as a function of deformation. Second, we equate these energies with those of an equivalent membrane-shell continuum model. This localized behavior can then be used to determine the wall thickness and elastic constants for the representative continuum shell or fiber. The third and final model uses the information on the geometric and material properties of the shell representation to treat the nanotube as long, flexible elastica or as a finite fiber within a composite. Both carbon and inorganic nanotubes will be studied, the latter class of which will include methylalumoxane, methylalumium methylnitride, small and large diameter molybdenum sulfide, boron nitride, and mixed carbon boronnitride.

无机纳米管从分子到材料的力学。Heyliger和Anthony Rappe的土木工程和化学系科罗拉多州立大学Fort柯林斯CO 80523 无机单壁纳米管（SWNT）的建模范围内的三个尺寸尺度，代表的关键物理特性时，考虑纳米管作为单独的元素或作为一个复合系统内的组件。纳米管将首先在原子尺度上使用分子力学力场方法的扩展进行建模。模拟将在这些元件通常承受的各种荷载下完成。与这些变形相关联的能量然后可以被计算为变形的函数。其次，我们等同于这些能量与等效的膜壳连续模型。这种局部化的行为，然后可以用来确定壁厚和弹性常数的代表性连续壳或纤维。第三个也是最后一个模型使用壳表示的几何和材料属性信息，将纳米管视为长的、柔性的弹性体或复合材料中的有限纤维。碳纳米管和无机纳米管都将被研究，后者包括甲基铝氧烷、甲基氮化甲基铝、小直径和大直径硫化钼、氮化硼和混合碳硼氮化物。