Atomistic molecular dynamics simulations reveal insights into adsorption, packing, and fluxes of molecules with carbon nanotubes

This feature article discusses the current progress and the problems of applications of atomistic simulations to the understanding of the basic phenomena that govern molecule–carbon nanotube (CNT) interactions that have relevance for gas storage, sustainability and living. Molecular adsorption is assessed in the light of molecular dynamics, MD, simulations that reveal the most favourable adsorption sites of molecules and allow the interpretation of experimental data and the determination of the energy contributions to the binding. Packing is examined in view of calculations for the application of CNTs for gas storage and CO2 capture and removal. Fluxes are discussed for the separation of different types of ions in water, seawater desalination, removal of drinking water contaminants, and gas separation. Difficulties related to the modelling and to possible improvement and upscaling of the calculations are also addressed.