首页> 外文期刊>The Journal of Chemical Physics >Thermodynamics of water entry in hydrophobic channels of carbon nanotubes
【24h】

Thermodynamics of water entry in hydrophobic channels of carbon nanotubes

机译:碳纳米管疏水通道中水进入的热力学

获取原文
获取原文并翻译 | 示例
           

摘要

Experiments and computer simulations demonstrate that water spontaneously fills the hydrophobic cavity of a carbon nanotube. To gain a quantitative thermodynamic understanding of this phenomenon, we use the recently developed two phase thermodynamics method to compute translational and rotational entropies of confined water molecules inside single-walled carbon nanotubes and show that the increase in energy of a water molecule inside the nanotube is compensated by the gain in its rotational entropy. The confined water is in equilibrium with the bulk water and the Helmholtz free energy per water molecule of confined water is the same as that in the bulk within the accuracy of the simulation results. A comparison of translational and rotational spectra of water molecules confined in carbon nanotubes with that of bulk water shows significant shifts in the positions of the spectral peaks that are directly related to the tube radius.
机译:实验和计算机模拟表明,水会自发地充满碳纳米管的疏水腔。为了获得对该现象的定量热力学理解,我们使用最近开发的两相热力学方法来计算单壁碳纳米管内部的受限水分子的平移和旋转熵,并表明纳米管内部水分子的能量增加为由其旋转熵的增益补偿。承压水与本体水处于平衡状态,在模拟结果的精度范围内,承压水的每个水分子的亥姆霍兹自由能与本体中的亥姆霍兹自由能相同。限制在碳纳米管中的水分子的平移和旋转光谱与大量水的平移和旋转光谱的比较显示,光谱峰位置的显着变化与管半径直接相关。

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