应用数学和力学2011，Vol.32Issue(9)：1030-1036,7.DOI:10.3879/j.issn.1000-0887.2011.09.002
提高水分子流出纳米碳管速度的特殊水分子偶极排布研究
Water Molecules Exiting a Carbon Nanotube Driven by Special Water Dipole Orientations
摘要
Abstract
One-dimensional ordered water molecules entering and exiting a carbon nanotube with appropriate radius were studied by molecular dynamics simulations. It was found that a water molecule near the nanotube end was more likely to be expelled from the nanotube if its dipole was almost aligned perpendicular to the nanotube axis. The key to this observation is that those water molecules are closer to the wall of nanotube away from the equilibrium position of Lennar-Jones potential, so that the interaction energy for those water molecules is relatively high. There are two particular structures of the perpendicular water depending on the dipole direction of the adjacent water molecule in the nanotube. Although the probabilities of these structures are quite small, their contributions to the net flux across the nanotube end are approximately equal to the predominant structures. The findings show the possibility of controlling the water flow by regulating the dipole directions of water molecules inside the nanochan-nels.关键词
水/纳米碳管/单行水链/Lennard-Jones势Key words
water/carbon nanotube/single-file water chain/Lennard-Jones (LJ) interaction分类
力学引用本文复制引用
亓文鹏,涂育松,万荣正,方海平..提高水分子流出纳米碳管速度的特殊水分子偶极排布研究[J].应用数学和力学,2011,32(9):1030-1036,7.基金项目
国家自然科学基金资助项目(10825520) （10825520）
上海市教委科研创新资助项目(11YZ20) （11YZ20）
