Effects of charge distribution on water filling process in carbon nanotube  

作　　者：MENG LingYi LI QiKai SHUAI ZhiGang 

机构地区：[1]Beijing National Laboratory for Molecular Sciences and Key Laboratory of Organic Solids,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China [2]Department of Chemistry,Tsinghua University,Beijing 100084,China

出　　处：《Science China Chemistry》2009年第2期137-143,共7页中国科学（化学英文版）

基　　金：Supported by the National Natural Science Foundation of China (Grant Nos. 10425420 and 20773145);the Ministry of Science and Technology of China (Grant Nos.2006CB806200 and 2006CB932100);the Chinese Academy of Sciences including its CNIC Supercomputer Center

摘　　要：Using umbrella sampling technique with molecular dynamics simulation,we investigated the nanoflu-idic transport of water in carbon nanotube(CNT).The simulations showed that a positive charge modi-fication to the carbon nanotube can slow down the water column growth process,while the negative charge modification to the carbon nanotube will,on the other hand,quicken the water column growth process.The free energy curves were obtained through the statistical process of water column growth under different charge distributions,and the results indicated that these free energy curves can be employed to explain the dynamical process of water column growth in the nanosized channels.Using umbrella sampling technique with molecular dynamics simulation, we investigated the nanofluidic transport of water in carbon nanotube (CNT). The simulations showed that a positive charge modification to the carbon nanotube can slow down the water column growth process, while the negative charge modification to the carbon nanotube will, on the other hand, quicken the water column growth process. The free energy curves were obtained through the statistical process of water column growth under different charge distributions, and the results indicated that these free energy curves can be employed to explain the dynamical process of water column growth in the nanosized channels.

关 键 词：NANOTUBE micro/nanofluidic MOLECULAR DYNAMICS 

分 类 号：O613.71[理学—无机化学]