首页> 外文期刊>The Journal of Chemical Physics >Resolving the hydrogen bond dynamics conundrum
【24h】

Resolving the hydrogen bond dynamics conundrum

机译:解决氢键动力学难题

获取原文
获取原文并翻译 | 示例
           

摘要

This paper analyzes dynamic properties of hydrogen bonds in liquid water. We use molecular dynamics simulation to calculate different probability densities that govern the time evolution of the formation and rupture of hydrogen bonds. We provide analytical connections between these functions. Excellent agreement with our simulation results is observed. We prove transition state theory rate constant to be identical to the inverse of the associated mean first passage time (hydrogen bond lifetime). Hence, the analysis establishes its Arrhenius temperature dependence. We give the explicit relation between reactive flux correlation function for the relaxation dynamics of hydrogen bonds, and their first passage time probability densities. All the different observations in the existing literature, associated with various estimates of hydrogen bonding times in liquid water that are affected (or not affected) by particular bond criteria, as well as by different definitions of hydrogen bond lifetimes applied in simulation, can be easily reconciled within the framework of reactive flux correlation function approach.
机译:本文分析了液态水中氢键的动力学性质。我们使用分子动力学模拟来计算控制氢键形成和断裂的时间演化的不同概率密度。我们提供这些功能之间的分析联系。观察到与我们的仿真结果极好的一致性。我们证明过渡态理论速率常数与相关的平均首次通过时间(氢键寿命)的倒数相同。因此,分析建立了其阿累尼乌斯温度依赖性。我们给出了氢键弛豫动力学的反应通量相关函数与其首次通过时间概率密度之间的明确关系。现有文献中的所有不同观察结果,与受特定键合标准以及模拟中应用的氢键寿命不同定义影响(或不影响)的液态水中氢键合时间的各种估计有关调和框架内的无功通量相关函数法。

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