Recent air pollution issues have raised significant attention to develop efficient air filters, and one of the most promising candidates is that enabled by nanofibers. We explore here selective molecular capture mechanism for volatile organic compoun
ds in carbon nanotube networks by performing atomistic simulations. The results are discussed with respect to the two key parameters that define the performance of nanofiltration, i.e. the capture efficiency and flow resistance, which validate the advantage of carbon nanotube networks with high surface-to-volume ratio and atomistically smooth surfaces. We also reveal the important roles of interfacial adhesion and diffusion that govern selective gas transport through the network.
