| Project/Area Number |
12440170
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Okazaki National Research Institutes |
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Principal Investigator |
HIRATA Fumio Okazaki National Research Institutes, Institute for Molecular Science, Department of Theoretical Studies, Professor, 分子科学研究所, 教授 (90218785)
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| Co-Investigator(Kenkyū-buntansha) |
SATO Hirofumi Kyoto University, Department of Molecular Engineering, Associate Professor, 大学院・工学研究科, 助教授 (70290905)
KOVALENKO Andriy (ANDRIY Kovalenko) 岡崎国立共同研究機構, 分子科学研究所, 助手 (10332181)
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| Project Period (FY) |
2000 – 2003
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| Project Status |
Completed (Fiscal Year 2003)
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| Budget Amount *help |
¥7,200,000 (Direct Cost: ¥7,200,000)
Fiscal Year 2003: ¥2,500,000 (Direct Cost: ¥2,500,000)
Fiscal Year 2002: ¥2,400,000 (Direct Cost: ¥2,400,000)
Fiscal Year 2001: ¥2,300,000 (Direct Cost: ¥2,300,000)
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| Keywords | chemical reactions in solutions / electronic structure / solvent effect / RISM theory / solvated electrons / biomolecules / protein folding / vapor-liquid phase transition / 一般化ランジェヴァン / 回転緩和 / 圧力効果 / モード結合理論 / 水の特異性 / RISM-SCF理論 / 水の粘性 / 電子状態理論 / 安定性 / 部分モル容積 / 疎水相互作用 / 反応速度 / 塩効果 |
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| Research Abstract |
Primary driving force of chemical reactions including exchange of atoms is the change in electronic structure. However, if a reaction takes place in solution, solvent effect becomes another important factor to determine both the reactivity and reaction rate. The study proposed in the project is to build a new theory of chemical reactions in solution by combining the theories which have been proposed by the principal investigator.
Chemical rections take place not only in bulk solutions but also at such interfaces with electrodes and enzymes. Recently, vapor-liquid and liquid-liquid interfaces have been also realized as important reaction fileds. Therefore, we extended our study to the problems related to such solution interfaces, and developed new theories concerning vapor-liquid and liquid-liquid phase separation. Those studies are published in 53 papers in scientific journals. The research subjects are classified into the following five categories.
(1)The electronic structure, chemical reaction and solvated electrons in solutions.
(2)Stability of biomolecules and protein folding.
(3)Dynamics and relaxation processes in solutions.
(4)The statistical mechanics of solution at interfaces.
(5)Development of the statistical mechanics of molecular liquids, and of phase transition and phase separation.
The results of the study are also published in the following book.
F.HIRATA Ed., "Molecular Theory of Solvation," Kluwer-Springer Academic, 2003.
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