title: The mechanism of selective molecular capture in carbon nanotube networks.
abstract: Recently, air pollution issues have drawn significant attention to the development of efficient air filters, and one of the most promising materials for this purpose is nanofibers. We explore here the mechanism of selective molecular capture of volatile organic compounds 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 demonstrate the advantages 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.
authors.affiliation: Applied Mechanics Laboratory, Department of Engineering Mechanics, and Center for Nano and Micro Mechanics, Tsinghua University, Beijing 100084, China. xuzp@tsinghua.edu.cn.
authors.forename: Yu
authors.initials: Y
authors.lastname: Wan
authors.forename: Jun
authors.initials: J
authors.lastname: Guan
authors.forename: Xudong
authors.initials: X
authors.lastname: Yang
authors.forename: Quanshui
authors.initials: Q
authors.lastname: Zheng
authors.forename: Zhiping
authors.initials: Z
authors.lastname: Xu
mesh_terms: D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013499:Surface Properties; D055549:Volatile Organic Compounds / Q000737:chemistry*
chemical_list: D037742:Nanotubes, Carbon; D055549:Volatile Organic Compounds