Modeling and Characterization of Elastic Constants of Functionalized Nanotube Materials

摘要

Molecular dynamics simulation and equivalent continuum modeling were used to calculate the elastic constants of l,3-bis(4-aminophenoxy-4'-benzoyl) benzene (l,3-BABB)/single-walled carbon nanotube (SWNT) materials. The calculated Young's moduli are compared with storage moduli measured experimentally with nanoindentation. Excellent agreement is observed between the calculated and measured modulus values for the 1,3-B ABB/SWNT materials.