锯齿型(2,2)石墨炔-3纳米管的盐水分离性能  

Salt Water Separation Performance Through the Wall of the Zigzag(2,2) Graphyne-3 Nanotube

作　　者：张鑫[1] 盖景刚[1] 

机构地区：[1]高分子材料工程国家重点实验室四川大学高分子研究所,四川成都610065

出　　处：《高分子材料科学与工程》2016年第3期76-80,共5页Polymer Materials Science & Engineering

基　　金：国家自然科学基金资助项目(51473097;51003067);四川大学优秀青年学者科研基金资助项目(2012SCU04A03);高分子材料工程国家重点实验室开放课题基金资助(sklpme2014-3-14)

摘　　要：采用分子动力学方法研究了锯齿型（2,2）石墨炔-3（Graphyne-3）纳米管的盐水分离性能。结果表明,不同浓度的氯化钠溶液作为汲取液的体系中,通过管壁的水通量比传统渗透膜的水通量高约4个数量级,均在100 L/（cm2·h）以上,管壁对钠离子和氯离子的截留率均为100%。水分子在该石墨炔管中能够实现非常快速的扩散,其扩散速率比水分子的自由扩散速率高1~2个数量级。钠离子和氯离子在管中距离管壁0.48~0.93 nm的区域分布概率最高。Salt water separation performance through the wall of the zigzag （2, 2） graphyne-3 nanotube was studied by molecular dynamic simulation. The results show that, in these four systems using sodium chloride solutions of different concentration as draw solution, the water fluxes through the nanotube wall are about 4 orders of magnitude higher than that of the traditional osmosis membranes, their water fluxes are all higher than 100 L/（cm2 ~ h）, the rejection rates of the sodium ions and chloride ions are 100 %. Water molecules can spread at high speed in the graphyne-3 nanotube, the diffusion rate in the nanotube is about 1 to 2 orders of magnitude higher than that of the free diffusion. Sodium ions and chloride ions most probably locate in the region where the distance from the wall of the nanotube is around 0.48 nm to 0.93 nm.

关 键 词：分子动力学 石墨炔-3 水通量 截留率 扩散速率 

分 类 号：O635.1[理学—高分子化学]