The Mechanics of Inorganic Nanotubes from Molecules to Materials

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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.