Molecular Turbulence : rearrangement dynamics of network

分子湍流：网络重排动力学

• 批准号: 06640502
• 负责人: SASAI Masaki
• 金额: $ 1.34万
• 依托单位: Nagoya University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (C)
• 财政年份: 1994
• 资助国家: 日本
• 起止时间: 1994 至 1995
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-06640502/
• 关键词: hydrogen bond; random network; moleculer turbulence; 1; f-noise; 自己秩序臨界状態; f ゆらぎ

Hydrogen bond network was regarded as a random graph on the lattice and represented by a 0-1 bit pattern. Dynamical rearrangement of this random graph was followed with the coupled-map-lattice technique. Energy fluctuation of this model was shown to have the 1/f-like long time fluctuation as was previously found in the molecular dynamics study. Due to the relative easiness of statistical sampling in this model, it is possible to obtain clearer view than in MD simulations. Radial distribution function in this model was analyzed in detail. More efforts are being concentrated to get the quantitative law of spatiotemporal network fluctuations and to examine the effects on solutes and solute reactions.Results of the random graph model was compared with the MD calculation. We found that in the MD calculation, there are strong local fluctuations of structural ordering and disordering. Each water molecule goes through the strucuturally ordered and disorderd periods which last as long as a few picoseconds. A new measure of the structural order, local strutural index (LSI) was defined and the spatio-temporal pattern of LSI was analyzed.

氢键网络被认为是晶格上的一个随机图，用0-1位模式表示。用耦合映象格子技术对这个随机图进行了动态重排。该模型的能量涨落具有分子动力学研究中发现的类似1/f的长时间涨落。由于该模型中的统计抽样相对容易，因此可以获得比MD模拟中更清晰的图像。详细分析了该模型中的径向分布函数。进一步研究时空网络涨落的定量规律，考察时空网络涨落对溶质和溶质反应的影响，并将随机图模型的计算结果与MD计算结果进行比较。我们发现在MD计算中，结构有序和无序的局域涨落很强。每个水分子都经历了结构有序和无序的周期，持续时间长达几皮秒。定义了一种新的结构有序性度量--局部结构指数，并分析了局部结构指数的时空分布特征。

项目成果

笹井 理生: "Conformation,Energy,and Folding Ability of Selected Sequences" Proc.Natl.Acad.Sci.USA. (発表予定).

Rio Sasai：“选定序列的构象、能量和折叠能力”Proc.Natl.Acad.Sci.USA（待提交）。

笹井理生: "The Random Graph Models of Metastable Liquid Water" Prof Int.Conf.on Properties of Water and Steam. (発表予定).

Rio Sasai：“亚稳态液态水的随机图模型”Int.Conf.on 水和蒸汽的性质（待公布）。

E.Shiratani and M.Sasai: "Growth and Collapse of Structural Patterns in the Hydrogen Bond Network in Liquid Water" J.Chem.Phys.(印刷中). (1996)

E. Shiratani 和 M. Sasai：“液态水中氢键网络结构模式的增长和崩溃”J.Chem.Phys.（出版中）。

M.Sasai: "Conformation, Energy and Folding Ability of Selected Amino Acid Sequences" Proc.Natl.Acad.Sci.USA. Vol 92. 8438-8442 (1995)

M.Sasai：“选定氨基酸序列的构象、能量和折叠能力”Proc.Natl.Acad.Sci.USA。

E.Shiratani and M.Sasai: "Growth and Collapse of Structural Patterns in the Hydrogen Bond Network in Liquid Water" J.Chem.Phys.(to appear). (1996)

E.Shiratani 和 M.Sasai：“液态水中氢键网络结构模式的增长和崩溃”J.Chem.Phys.（待发表）。