Understanding the interaction of multi-walled carbon nanotubes with mutagenic organic pollutants using computational modeling and biological experiments

Carbon nanotubes (CNTs) are very promising materials to remove pollutants from the environment. To develop safe, efficient technologies, it is necessary to understand the mechanisms of interaction between CNTs and pollutants. This requires innovative, interdisciplinary approaches. Detailed chemical analysis of the CNTs along with computational modeling can provide important information about the mechanisms of interaction. If biological experiments are included in these studies, useful complementary information is obtained. To exemplify the use of this approach, we present a case study in which detailed calculations and the Salmonella mutagenicity assay were applied to elucidate how multi-walled CNTs interact with 1-nitropyrene, an important mutagenic pollutant.