2002 Fiscal Year Final Research Report Summary
MOLECULAR DYNAMICS STUDY ON REAGENT DENSITY DEPENDENCE AND TEMPERATURE-PRESSURE EFFECT IN SOLUTION CHEMICAL REACTIONS
| Project/Area Number |
13440176
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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 HUMAN INFORMATICS, PROFESSOR, 大学院・人間情報学研究科, 教授 (50201679)
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| Project Period (FY) |
2001 – 2002
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| Keywords | FREE-ENERGY GRADIENT METHOD / QM / MM-MD METHOD / FREE-ENERGY PERTURBATION / FREE-ENERGY SURFACE / MOLECULAR DYNAMICS / MICRO-ENTROPY EFFECT / STRUCTURE OPTIMIZATION / TEMPERATURE-PRESSURE EFFECT |
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| Research Abstract |
(1) Combining Monte Carlo method, Molecular Dynamics method and the statistical perturbation method, the force fields on the free energy hypersurface were calculated for several interesting chemically reacting systems in solution.
(2) The numerical algorythm of stochastic partial differential equation that the head investigator completed in 2001, was coded to develop a program to solve a simultaneous equations of motion for a quantum-classical mixed reacting system.
(3) We have clarified the microscopic reaction dynamics in solution, especially for Menshutkin reaction, and explained some typical characteristics by calculating the free energy profile along the intrinsic reaction coordinate, which was executed by the free energy gradient method.
(4) At the end of the research term, several results with respect to the free energy profiles for several chemical reactions in solution, were published in a few important meetings, e.g., the annual meetings of Japan Chemical Society. Further, they were collected and published as several research articles as described in the following section, i.e., 11 REFERENCE.
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