Theoretical and simulation tools for electron transfer and chain reactions in single walled carbon nanotubes

[摘要] (cont.) The characteristics of thermally initiated chain reactions - e.g., wave velocity and modes of propagation- will be explored with a simple molecular dynamics model in conjunction with a Monte Carlo kernel that simulates the stochastic nature of the system. The contribution of the force field to the properties of the reaction has also been analysed through the use of harmonic and anharmonic interactions between the set of oscillators. This conceptual system helps us in formulating design parameters for the fabrication of actual nanostructures in the laboratory.

[发布机构] Massachusetts Institute of Technology