...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Dynamics of the Water Molecules at the Intrinsic Liquid Surface As Seen from Molecular Dynamics Simulation and Identification of Truly Interfacial Molecules Analysis
【24h】

Dynamics of the Water Molecules at the Intrinsic Liquid Surface As Seen from Molecular Dynamics Simulation and Identification of Truly Interfacial Molecules Analysis

机译：从分子动力学模拟和真实界面分子分析的识别来看，本征液体表面水分子的动力学

获取原文
获取原文并翻译 | 示例
   

获取外文期刊封面封底 >>

       
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Dynamic properties at the liquid-vapor interface of water are investigated at 298 K on the basis of molecular dynamics simulations and intrinsic surface analysis. The mean surface residence time and diffusion coefficient of the molecules as well as H-bond lifetimes are calculated at the liquid surface and compared to the bulk values. It is found that surface molecules have a non-negligible diffusion component along the surface normal, although this component is limited in time to 7-15 ps, a value comparable with the mean surface residence time. It is also seen that interfacial molecules move considerably faster, and their H-bonds live shorter, than in the bulk liquid phase. This finding is explained by the relation between the number of H-bonded neighbors and mobility, namely that molecules being tethered by more H-bonds move slower, and their H-bonds live longer than in the case of molecules of less extensive H-bonding. Finally, it is found that molecules residing long at the surface are clustering around each other, forming more and longer living H-bonds within the surface layer, but much less outside this layer than other interfacial molecules, indicating that longer surface residence is related to weaker interaction with the subsurface region.
机译：基于分子动力学模拟和固有表面分析，研究了在298 K下水的液-汽界面处的动力学特性。在液体表面计算分子的平均表面停留时间和分子的扩散系数以及氢键寿命，并将其与体积值进行比较。发现表面分子沿表面法线具有不可忽略的扩散成分，尽管该成分的时间限制为7-15 ps，该值与平均表面停留时间相当。还可以看到，与本体液相相比，界面分子运动得更快，并且它们的氢键寿命更短。这一发现是由氢键键合的邻居数与迁移率之间的关系解释的，即与更多氢键键合的分子相比，被更多氢键键合的分子移动得更慢，并且它们的氢键寿命更长。 。最后，发现长在表面的分子彼此簇集，在表面层内形成更多和更长的活性氢键，但在该层外比其他界面分子少得多，这表明更长的表面停留时间与与地下区域的相互作用较弱。

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