• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Dynamics of liquid benzene:A cage analysis
【24h】

Dynamics of liquid benzene:A cage analysis

机译：液态苯的动力学：笼分析

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Dynamics of single molecules in liquids,inspected in the picosecond time scale by means of spectroscopic measurements or molecular-dynamics (MD) simulations,reveals a complex behavior which can be addressed as due to local confinement (cage).This work is devoted to the analysis of cage structures in liquid benzene,obtained from MD simulations.According to a paradigm proposed for previous analysis of atomic and molecular liquids [see,for example,A.Polimeno,G.J.Moro,and J.H.Freed,J.Chem.Phys.102,8094 (1995)],the istantaneous cage structure is specified by the frame of axes which identifies the molecular configuration at the closest minimum on the potential-energy landscape.In addition,the modeling of the interaction potential between probe molecule and molecular environment,based on symmetry considerations,and its parametrization from the MD trajectories,allows the estimation of the structural parameters which quantify the strength of molecular confinement.Roto-translational dynamics of probe and related cage with respect to a laboratory frame,dynamics of the probe within the cage (vibrations,librations,re-orientational motions),and the restructuring processes of the cage itself are analyzed in terms of selected time self-correlation functions.A time-scale separation between the processes is established.Moreover,by exploiting the evidence of fast vibrational motions of the probe with respect to the cage center,an orientational effective potential is derived to describe the caging in the time scale longer than approx 0.2 ps.
机译：液体中单个分子的动力学，通过光谱测量或分子动力学（MD）模拟，在皮秒级的时间内进行了检验，揭示了一种复杂的行为，可以将其归因于局部限制（笼）。这项工作致力于由MD模拟获得。根据先前对原子和分子液体的分析提出的范例[参见，例如，A.Polimeno，GJMoro，和JHFreed，J.Chem.Phys.102 ，8094（1995）]，同构笼状结构由轴框架指定，该轴框架标识了势能图上最接近最小值的分子构型。此外，还对探针分子与分子环境之间的相互作用势进行了建模，基于对称性考虑因素及其在MD轨迹中的参数化，可以估算可量化分子约束强度的结构参数。相对于实验室框架的探头和相关笼子，根据选定的时间自相关函数分析了笼子内的探头动力学（振动，自由移动，重新定向运动）以及笼子本身的重组过程。此外，通过利用探头相对于笼中心的快速振动运动的证据，得出了定向有效电势来描述在大于约0.2 ps的时间范围内的笼罩。

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