Multi-Scale Computational Framework: Theoretical approach and application for the growth of carbon nanotubes

The rapid development of nanotechnology has created significant interest to predicting the behavior of materials from the atomic to the engineering scales. However, it was found that such a prediction is a very challenging problem because existing atomistic models are rather slow, while reactor-scale codes are not capable of capturing nanoscale effects. This paper addresses this problem by introducing a Multi Scale Computational Framework which couples a continuum model of reactor-scale processes, a Kinetic Monte Carlo (KMC) solver for the growth of molecular structures, and a Molecular Dynamics (MD) software for the self-assembly of atoms into molecular structures. Reactor-scale and atomistic KMC simulations were linked using a “Gap-tooth” algorithm, and KMC and MD were coupled by a “Coarse time-stepper” method.