ファジィ概念を用いた化学反応理論に関する基礎的研究

利用模糊概念进行化学反应理论的基础研究

• 批准号: 01430002
• 负责人: FUKUI Kenichi
• 金额: $ 21.44万
• 依托单位: Institute for Fundamental Chemistry
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (A)
• 财政年份: 1989
• 资助国家: 日本
• 起止时间: 1989 至 1990
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-01430002/
• 关键词: Order Generation; Definite Sequence Molecule; Theory of Auto-catalytic Interaction; Impossibility of Decision; Origin of Life; Individuality of Natures; Speciality of Natures; Numerical Simulation

Recent findings of high temperature superconductors and the remarkable development of molecular biology, both certify the important role of chemistry and show the necessity of new ideas free from previous methods. Under the circumstances, we have developed, in the present project, a number of chemical studies by taking into consideration the paradigm ; "the physical specialization of the mathematical generality, the chemical specialization of the physical generality, and the biological specialization of the chemical generality", where one should notice that there seem to be no boundary researches among them until now. As one of possibilities for the purpose, we have been studying new usages of supercomputer which is clearly a powerful tool to deal with the speciality of nature. As results, we have accomplished the following main researches ; (1) The mechanism of definite sequence polymer generation by means of the autocatalytic interaction theory, (2) Molecular dynamical studies of chemical reaction mechanism as a process in non-equilibrium state.

高温超导体的最新发现和分子生物学的显着发展，都证明了化学的重要作用，并表明了摆脱以往方法的新想法的必要性。在这种情况下，我们在当前的项目中，考虑到范式，开展了一些化学研究； “数学普遍性的物理特殊性，物理普遍性的化学特殊性，化学普遍性的生物特殊性”，应该注意到，迄今为止，它们之间似乎没有边界研究。作为实现这一目的的可能性之一，我们一直在研究超级计算机的新用途，这显然是处理自然特殊性的强大工具。结果，我们完成了以下主要研究工作； （1）利用自催化相互作用理论研究定序聚合物生成机理，（2）非平衡状态下化学反应机理的分子动力学研究。

项目成果

Masataka Nagaoka: "A Heuristic Potential Function for Intramolecular and Intrasupermolecular Chemical Reactions" International Journal of Physical Chemistry.

Masataka Nagaoka：“分子内和超分子内化学反应的启发式势函数”国际物理化学杂志。

Colin Smith: ""Measuring around Molecules"" Journal of Molecular Structure (theochem). 184. 343-345 (1989)

Colin Smith：“分子周围的测量”分子结构杂志（theochem）。

Colin Smith: ""How to Find a Saddle Point"" International Journal of Quantum Chemistry. 37. 773-783 (1990)

Colin Smith：“如何找到鞍点”国际量子化学杂志。

Colin Smith: "Molecular Electrstatic Force,Solution Electrostatic Energy and Solubility of Polar and Nonーpolar Molecules in Water" Journal of Molecular Structure (theochem). 209. 273-287 (1990)

Colin Smith：“分子静电力、溶液静电能以及极性和非极性分子在水中的溶解度”《分子结构杂志》(theochem) 209. 273-287 (1990)。

Colin Smith: "Counting the Number of First Layer Solvation Layer Solvent Molecules" Journal of Molecular Structure (theochem). 184. 103-114 (1989)

Colin Smith：“计算第一层溶剂化层溶剂分子的数量”分子结构杂志（theochem）。