THEORICAL STUDY ON FUNDAMENTAL THEORIES ON MULTI-DIMENSIONAL CHEMICALLY REACTING SYSTEMS

多维化学反应系统基础理论的理论研究

• 批准号: 11440174
• 负责人: NAGAOKA Masataka
• 金额: $ 4.99万
• 依托单位: NAGOYA UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B).
• 财政年份: 1999
• 资助国家: 日本
• 起止时间: 1999 至 2000
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-11440174/
• 关键词: CHEMICAL REACTION; MOLECULAR DYNAMICS; ENERGY TRANSFER; MOLECULAR ORBITAL; MOLECULAR TEMPERATURE; DISSIPATION PROCESS; NONEOUILIBRIUM NONSTATIONARY STATE; RELAXATION PROCESS

In this Research Program, notifying the multidimensionality of chemically reacting systems, a number of research were executed focusing the following two points : (a) they are time-dependent chemical processes and (b) nonlinear, nonequilibrium and nonstationary processes :(1) The reactive energy transfer mechanism was analyzed by using not only the Fokker-Planck equation for polyatomic molecules but also molecular dynamics (MD) simulation.(2) We explained some typical characteristics in nonequilibrium dynamics by using MD simulation and developed a novel treatment to locate critical points on the free energy hypersurface, i.e., free energy gradient method (FEGM).(3) We investigated the connection between the above method and a model theory based on the Fokker-Planck equation.In the middle of the research term, several results with respect to the reactive energy transfer in solution, were published in the annual meetings of Japan Chemical Society and Pacifichem2000. Further, they were collected and published as several research Articles as described in the following section, i.e., 11 REFERENCE.

在本研究计划中，我们注意到了化学反应体系的多维性，围绕（a）与时间相关的化学过程和（B）非线性、非平衡、非平稳过程这两点进行了大量的研究：（1）不仅使用多原子分子的Fokker-Planck方程，还使用分子动力学（MD）模拟，分析了反应能量传递机制。(2)我们用分子动力学模拟解释了非平衡动力学的一些典型特征，并提出了一种新的处理方法来定位自由能超曲面上的临界点，即，自由能梯度法（FEGM）(3)我们研究了上述方法与基于Fokker-Planck方程的模型理论之间的联系，在研究期间，在日本化学会和Pacifichem 2000年会上发表了几项关于溶液中反应能量转移的结果。此外，它们被收集并作为几篇研究文章发表，如下节所述，即，11参考。

项目成果

Masataka Nagaoka: "Internal Heat Flux and Entropy Production Rate for Chemically Reacting System in Solution"Prog. Theor. Physics. (in press). (2000)

Masataka Nagaoka：“溶液中化学反应系统的内部热通量和熵产率”Prog。

Yoichi Yamaguchi, et al.: "Theoretical Prediction of Proton Chemical Shift in Supercritical Water using Gas-phase Approximation"Chem.Phys.Lett.. (in press). (2001)

Yoichi Yamaguchi 等人：“使用气相近似对超临界水中质子化学位移的理论预测”Chem.Phys.Lett..（出版中）。

Masataka Nagaoka: "Internal Temperature Concept for Fast Transient Dynamics of Chemical Species in Solution"Int. J. Quantum Chemistry. (in press). (2000)

长冈正孝：“溶液中化学物质快速瞬态动力学的内部温度概念”Int。

Masataka Nagaoka, et al.: "Internal Temperature Concept for Fast Transient Dynamics of Chemical Species in Solution"Int.J.Quantum.Chem.. 80. 117-124 (2000)

Masataka Nagaoka 等：“溶液中化学物质快速瞬态动力学的内部温度概念”Int.J.Quantum.Chem.. 80. 117-124 (2000)

I.Okazaki, Y.Hara and M.Nagaoka: "On Vibrational Cooling upon Photodissociation of Carbonmonoxymyoglobin and its Microscopic Mechanism from the Viewpoint of Vibrational Modes of Heme"Chem. Phys. Lett.. (in press). (2001)

I.Okazaki、Y.Hara 和 M.Nagaoka：“从血红素振动模式的角度探讨碳单氧肌红蛋白光解时的振动冷却及其微观机制”Chem。