| Presentation | 2005/9/30 Development of the Classical Molecular Dynamics Program that Implemented the Chemical Reaction Function Ryuji MIURA, Hideyuki TSUBOI, Michihisa KOYAMA, Akira ENDO, Momoji KUBO, Carpio Carlos A. Del, Akira MIYAMOTO, |
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| PDF Download Page | PDF download Page Link |
| Abstract(in Japanese) | (See Japanese page) |
| Abstract(in English) | We have implemented a new function to change automatically the electric charge of every atom and potentials between atoms based on pre-established probability during a calculation, within a classical molecular dynamics calculation program, in order to carry out molecular simulation considering chemical reactions. We have developed an exclusive source code for every chemical reaction mechanism of interest. The probability of reaction depends on the distance between atoms. As a result, the new molecular dynamics simulation considering chemical reaction in large-scale systems has been enabled without decreasing computing speed. Furthermore, we have expanded this function to implement the proton conduction when there is a H^+ interchange between water molecules. Consequently, the molecular dynamics calculation for the proton conduction allows to calculate the ion conductivity that agree with experiment results. |
| Keyword(in Japanese) | (See Japanese page) |
| Keyword(in English) | Chemical Reaction / Classical Molecular Dynamics / Proton Conduction |
| Paper # | SDM2005-185 |
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| Conference Information | |
| Committee | SDM |
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| Conference Date | 2005/9/30(1days) |
| Place (in Japanese) | (See Japanese page) |
| Place (in English) | |
| Topics (in Japanese) | (See Japanese page) |
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| Paper Information | |
| Registration To | Silicon Device and Materials (SDM) |
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| Language | JPN |
| Title (in Japanese) | (See Japanese page) |
| Sub Title (in Japanese) | (See Japanese page) |
| Title (in English) | Development of the Classical Molecular Dynamics Program that Implemented the Chemical Reaction Function |
| Sub Title (in English) | |
| Keyword(1) | Chemical Reaction |
| Keyword(2) | Classical Molecular Dynamics |
| Keyword(3) | Proton Conduction |
| 1st Author's Name | Ryuji MIURA |
| 1st Author's Affiliation | Graduate School of Engineering, Tohoku University() |
| 2nd Author's Name | Hideyuki TSUBOI |
| 2nd Author's Affiliation | Graduate School of Engineering, Tohoku University |
| 3rd Author's Name | Michihisa KOYAMA |
| 3rd Author's Affiliation | Graduate School of Engineering, Tohoku University |
| 4th Author's Name | Akira ENDO |
| 4th Author's Affiliation | Institute of Fluid Science, Tohoku University |
| 5th Author's Name | Momoji KUBO |
| 5th Author's Affiliation | Graduate School of Engineering, Tohoku University:PRESTO, Japan Science and Technology Agency |
| 6th Author's Name | Carpio Carlos A. Del |
| 6th Author's Affiliation | Graduate School of Engineering, Tohoku University |
| 7th Author's Name | Akira MIYAMOTO |
| 7th Author's Affiliation | Graduate School of Engineering, Tohoku University:New Industry Creation Hatchery Center, Tohoku University |
| Date | 2005/9/30 |
| Paper # | SDM2005-185 |
| Volume (vol) | vol.105 |
| Number (no) | 318 |
| Page | pp.pp.- |
| #Pages | 3 |
| Date of Issue | |