Sieving of H_2 and D_2 Through End-to-End Nanotubes

作     者：Devagnik Dasgupta Debra J.Searles Lamberto Rondoni Stefano Bernardi 

作者机构：Center for Space Human RoboticsIITpolitoTorino 10129Italy Department of Mathematical Sciences and Graphene PoliTo LabPolitecnico di TorinoTorino 10126Italy Australian Institute for Bioengineering and Nanotechnology Centre for Theoretical and Computational Molecular Sciencethe University of QueenslandBrisbaneQld 4072Australia School of Chemistry and Molecular Biosciencethe University of QueenslandBrisbaneQld 4072Australia Kavli Institute for Theoretical Physics Chinathe Chinese Academy of Sciences INFNSezione di TorinoVia P.Giuria 1TorinoItaly 

出 版 物：《Communications in Theoretical Physics》 (理论物理通讯（英文版）)

年 卷 期：2014年第61卷第10期

页      面：541-549页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：the financial support provided by the Italian Institute of Technology (IIT) 

主　　题：molecular sieving quantum sieving molecular dynamics simulation carbon nanotubes 

摘      要：We study the quantum molecular sieving of H2 and D2 through two nanotubes placed end-to-end. An analytic treatment, assuming that the particles have classical motion along the axis of the nanotube and are confined in a potential well in the radial direction, is considered. Using this idealistic model, and under certain conditions, it is found that this device can act as a complete sieve, allowing chemically pure deuterium to be isolated from an isotope mixture. We also consider a more realistic model of two carbon nanotubes and carry out molecular dynamics simulations using a Feynman–Hibbs potential to model the quantum effects on the dynamics of H2 and D2. Sieving is also observed in this case, but is caused by a different process.