首页> 外文期刊>The Journal of Chemical Physics >Filling and emptying kinetics of carbon nanotubes in water
【24h】

Filling and emptying kinetics of carbon nanotubes in water

机译:水中碳纳米管的填充和排空动力学

获取原文
获取原文并翻译 | 示例
           

摘要

The kinetics of water filling and emptying the interior channel of carbon nanotubes is studied by molecular dynamics simulations. Filling and emptying occur predominantly by sequential addition of water to or removal from a single-file chain inside the nanotube. Advancing and receding water chains are orientatioally ordered. This precludes simultaneous filling from both tube ends, and forces chain rupturing to occur at the tube end where a water molecule donates a hydrogen bond to the bulk fluid. Ee use transition path concepts and a Bayesian approach to identify a transition state ensemble that we characterize by its commitment probability distribution. At the transition state, the tube is filled with all but one water molecule. Filling thermodynamics and kinetics depend sensitively on the strength of the attractive nanotube-water interactions. This sensitivity increases with the length of the tubes.
机译:通过分子动力学模拟研究了充水和排空碳纳米管内部通道的动力学。填充和排空主要是通过向纳米管内部的单排链中依次添加水或从中去除水来实现的。按方向排列水链的前进和后退。这样就避免了同时从两个管端进行填充,并迫使链断裂在管端发生,在该处水分子将氢键提供给本体流体。 Ee使用过渡路径概念和贝叶斯方法来识别过渡状态集合,我们通过其承诺概率分布来表征。在过渡状态下,管中充满了一个水分子。填充热力学和动力学敏感地取决于有吸引力的纳米管-水相互作用的强度。该灵敏度随着管的长度而增加。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号