2013 Fiscal Year Final Research Report
Development of hybrid quantum-classical simulation scheme for chemical reaction in nano-scale liquid-solid interface under electric field
| Project/Area Number |
23310074
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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 |
Nanomaterials/Nanobioscience
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| Research Institution | Nagoya Institute of Technology |
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Principal Investigator |
OGATA Shuji 名古屋工業大学, 工学(系)研究科(研究院), 教授 (90251404)
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| Co-Investigator(Kenkyū-buntansha) |
OHBA Nobuko (株)豊田中央研究所, 環境・エネルギー1部材料設計研究室, 主任研究員 (80394964)
TAMURA Tomoyuki 名古屋工業大学, 工学研究科, 特任助教 (90415711)
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| Co-Investigator(Renkei-kenkyūsha) |
ASAHI Ryoji (株)豊田中央研究所, 環境・エネルギー1部, 部長 (80394625)
YAMAKAWA Shunsuke (株)豊田中央研究所, 環境・エネルギー1部材料設計研究室, 主任研究員 (10394777)
KOBAYASHI Ryo 名古屋工業大学, 工学研究科, 助教 (70560126)
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| Project Period (FY) |
2011-04-01 – 2014-03-31
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| Keywords | Liイオン電池 / 複雑界面 / Liイオンダイナミックス / 密度汎関数法 / オーダーN型 / 分子動力学 / 固体電解質皮膜 |
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| Research Abstract |
We have developed the divide-and-conquer-type, order-N real-space density-functional-theory (DC-RGDFT) code. Using the DC-RGDFT, we have performed the first-principles molecular dynamics simulation about the Li-ion transfer through the interface between the solid-electrolyte-interface and liquid electrolyte in the Li-ion battery to find the enhancement mechanism of the Li-ion transfer rate by the salt. Installing the DC-RGDFT to the hybrid quantum-classical code, a large-scale hybrid simulation is performed for the thermal diffusion of Li-ions in graphite with or without external electric field in the Li-ion battery.
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