(604e) Gate Functionalized CNT Membranes for Desalination

The exceptionally high flux of water through CNTs shown in experiments and simulations suggests a novel method for desalination. However, to increase the viability of CNTs in desalination, greater selectivity is essential. Here, we show preliminary simulation studies of CNT membranes functionalized with gate groups at the CNT tip in order to achieve greater selectivity without sacrificing throughput. A variety of functional groups from simple carboxy (-COOH) groups to more complicated molecules such as 1,3-diaminopropane or 1,4-diaminobutane in various configurations are evaluated. The simulation results are then used in membrane design process.