(60e) Carbon Nanotube Polymer Nanocomposites for Electromechanical System Applications

Polymer nanocomposites refer to a broad range of composite materials. Due to unprecedented improvement observed in properties of nanocomposites, research interest in this area is growing exponentially. Nanotube is one of the well known nanofiller in designing nanocomposites till date. In designing better nano-composites with tailored properties built from nanotube it is of utter importance to understand the intrinsic property of the nanotube itself. While the superiority of nanotube properties has been established, scattered results mainly in thermo and mechanical properties is the major reason of the still ongoing effort of finding out the property values both in experiments and theory. These inconsistencies keep and give room for noise in works based upon these findings. In our present work we have revisited and calculated some of these properties and tried to justify the agreement and disagreement with the available literature values. The consistency of the force field and definitions used in these calculations gives one a good idea of different property values of carbon nanotube when measured in the same scale and is more reliable to use when used with one another. The simulation results we report here looks into the properties of the pristine carbon nanotube and effect of different parameters on the same, which will later help us to correlate component properties with composite properties. In order to find these properties we have done ab-initio, molecular mechanics and molecular dynamics calculations using LAMMPS, Cerius2.0, VASP and Gaussian.