CFDRC has developed and tested an integrated, multi-scale computational environment (MSCE) for analysis of nano-materials manufacturing. The MSCE couples reactor-scale gas/plasma simulation software with Kinetic Monte Carlo (KMC) software and molecular dynamics (MD) software by using innovative algorithms enabling efficient communication among the different scale models.

The demonstration of the developed framework has been performed for plasma-assisted growth of vertically aligned Carbon nano-tubes (CNT) in a CH4/H2 environment. The MSCE was capable of predicting varying growth rates of CNT and helped to develop design strategies for controlling the reactor environment for maximum efficiency.

Please contact us for more information on multi-scale simulations for your specific needs.