成果報告書詳細
管理番号20110000001369
タイトル*平成22年度中間年報 次世代自動車用高性能蓄電システム技術開発 次世代技術開発 実験融合マルチレベルコンビナトリアル計算化学にもとづく次世代電池技術開発支援シミュレータの開発と応用
公開日2012/6/27
報告書年度2010 - 2010
委託先名国立大学法人東北大学
プロジェクト番号P07001
部署名スマートコミュニティ部
和文要約和文要約等以下本編抜粋:
[記載項目]
1. 研究開発の内容及び成果等
本研究では実験融合計算化学という、測定技術とコンピュータ化学を融合させた、革新的な電池系開発研究をトータルに支援できる新規アプローチ手法の開発を行う。従来のコンピュータ化学をさらに発展させた実験融合計算化学という新しいコンセプトに基づくシミュレータを開発し、実際の開発現場で役立ち、高効率な未来型研究開発を実現する新規な研究支援アプローチ手法を確立するとともに、23年度には実験研究者と協力してプロジェクト全体の開発目標である500 Wh/kg の目標を達成する可能性のある電池を開発する指針を得ることを目的とする。
英文要約Title: Development of High-performance Battery System for Next-generation Vehicles Project. Development and Application of Experiment Integrated Computational Chemistry for Next-generation Battery Technology (FY2009-FY2011) FY2010 Annual Report
The aim of this project is to make the codes for theoretical design and evaluation of new battery systems based on novel concept of experiment integrated computational chemistry and to apply the developed codes to interested secondary battery systems for its validation. Developed codes are consists of four specific codes as follows; 1. Development of code for theoretical high-speed screening of battery materials: In this year, the development of an ultra-accelerated quantum molecular dynamics (UA-QCMD) code was completed and tested its validity for the evaluation of properties of battery related materials such as electronic conductivity and ionic conductivity. This code realizes the high-throughput calculation by combining the quantum calculation and molecular dynamics. The developed code is applied to cathode material, LiFePO4, and the solid electrode, LiLaTiO3 and their validities were checked. 2. Development of screening method for structural parameters of electrode: Structural parameters such as porosity or pore size distribution are of important for determining the battery performance. To find out the best structure, we have developed 3D modeling codes for electrode. The code enables to construct a 3D porous structure on a computer for further evaluation of structural parameters (tortuosity, three phase boundary length etc.) and macro-scale battery performance. The validity of the code was confirmed by applying to Li ion diffusivity in LiFePO4 as cathode. 3. Development of measurement simulators: neutron diffraction pattern, Raman spectroscopy and STM simulators were successfully developed for the theoretical evaluation of structure of materials related Li-ion battery. These simulators confirmed the atomic distribution of both Li and La in LiLaTiO3. 4. Development of codes for evaluation of battery performance: To intend to multi-scale simulations, current-voltage (I-V) characteristic simulator working in Windows operating system was developed. The simulator applied to evaluate the I-V characteristics of aqueous type of Li-Air battery. Calculated I-V characteristics was in good agreement with the reported experimental data. Furthermore, the optimal porous structure was suggested from the results. The results were reported in the 21 presentations including 4 international conferences.
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