Effects of charge distribution on water filling process in carbon nanotube

• 来源期刊: 中国科学B辑（英文版）
• 年，卷（期）: 2009,（2）
• 页码范围: 137-143
• 页数: 7页
• 语种: 英文
• DOI: 10.1007/s11426-009-0016-0

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.