手性碳管中水的结构特性.pdfVIP

Structure properties of water confined in chrial carbon † nanotubes Liu Ji ，Dong Shunle†† (Department of Physics, Ocean university of China, Qingdao, China 266100) Abstract Molecular dynamics simulations were performed under ambient conditions for two chiral carbon nanotubes ((14,7) and (15,5)) and two achiral carbon nanotubes ((10,10) and (18,0)) submerged in water. the density profiles and the orientational distributions of water confined in the four carbon nanotubes shows that the helicity of carbon nanotubes can not influences the structural properties of water confined in them. Keywords: Helicity ；carbon nanotube ；molecular dynamics simulation Pacc:6100,6148,6120J 1. INTRODUCTION Extensive studies have been carried out on carbon nanotubes since their discovery[1], and many of their interesting properties show various potential applications, such as nanoscale electronic devices[2], nanoscale sensors[3], gas storage[4-6], selective molecular filters[7], support materials for catalysis[8], electrochemical energy storage[9], nanofluidic devices[10] and removal of noxious organic chemicals[11] and heavy metal ions[12]. Recent theoretical studies suggested that carbon nanotubes (CNTs) could be seen as molecular channels that transport water. Molecular dynamics (MD) simulations revealed that a (6,6) single-walled carbon nanotube (SWCNT) with a diameter of 0.81 nm was spontaneou