2004 Fiscal Year Final Research Report Summary
New Development of Reaction Dynamics Theory based on the Free Energy Gradient Method
| Project/Area Number |
15350010
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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 | NAGOYA UNIVERSITY |
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Principal Investigator |
NAGAOKA Masataka NAGOYA UNIVERSITY, GRADUATE SCHOOL OF INFORMATION SCIENCE, PROFESSOR, 大学院・情報科学研究科, 教授 (50201679)
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| Project Period (FY) |
2003 – 2004
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| Keywords | free energy gradient method / QM / MM-MD method / free energy perturbation theory / free energy surface / molecular dynamics method / microscopic entropy effect / structure optimization / temperature-pressure effect |
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| Research Abstract |
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 develpoed 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 aqueous solution, were published in the annual meetings of Japan Chemical Society and CSW2004. Further, they were collected and published as several research articles as described in the following section, i.e., 11 REFERENCE.
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