Development of Multilevel Simulator of Dye-Sensitized Solar Cell Based on Quantum Theory

2012 Fiscal Year Final Research Report

• Project/Area Number: 23655169
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Functional materials/Devices
• Research Institution: Tohoku University
• Principal Investigator: HATAKEYAMA Nozomu 東北大学, 未来科学技術共同研究センター, 准教授 (50312666)
• Project Period (FY): 2011 – 2012
• Keywords: 太陽電池 / シミュレーション工学 / 化学工学

Research Abstract

Based on the original ultra-accelerated quantum chemical molecular dynamics simulaor, the career transfer simulator by the kinetic Monte Carlo method, the porous media simulator which constructs and analyzes micrometer- to millimetre-scaled mesoscopicstructures of electrode material, and the macroscopic IV characteristic simulator, a practical multilevel simulator of dye-sensitized solar cell has been developed. Especially from a viewpoint of a liquid leakage, volatility and durability, the simulator has been developed so as to perform calculation of the system using a solid electrolyte or an ionic liquid.

Research Products

• [Journal Article] Experiments integrated modeling of TiO_2 nanoskeleteon and its application by computational chemistry (2012)
  • Author(s): Nozomu Hatakeyama, Mari Onodera, Kotaro Okushi, Ryo Nagumo, Ryuji Miura,, Ai Suzuki, Hideyuki Tsuboi, Hiromitsu Takaba, Sumio Kozawa, Hiroshi Fukui, Mark C. Williams, Takeshi Endo, Hideki Sakai, Masahiko Abe, Naokiyo Koshikawa, and Akira Miyamoto
  • Journal Title: Extended Abstracts of ZMPC2012 (International Symposium on Zeolites and Microporous Crystals) Pages: 2
• [Journal Article] Development of experiments integrated multi-scale, multi-physics computational methods based on ultra-accelerated quantum chemical molecular dynamics for nanoskeleton TiO_2 synthesis for microgravity experiments (2012)
  • Author(s): Akira Miyamoto, Mari Onodera, Kotaro Okushi, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama,Hiromitsu Takaba, Sumio Kozawa, Hiroshi Fukui, Mark C. Williams, Masahiko Abe, and Naokiyo Koshikawa
  • Journal Title: Extended Abstracts of ZMPC2012 (International Symposium on Zeolites and Microporous Crystals) Pages: 2
• [Presentation] Experiments integrated modeling of TiO_2 nanoskeleteon and its application by computational chemistry (2012)
  • Author(s): Nozomu Hatakeyama, Mari Onodera, Kotaro Okushi, Ryo Nagumo, Ryuji Miura,, Ai Suzuki, Hideyuki Tsuboi, Hiromitsu Takaba, Sumio Kozawa, Hiroshi Fukui, MarkC. Williams, Takeshi Endo, Hideki Sakai, Masahiko Abe, Naokiyo Koshikawa, and Akira Miyamoto
  • Organizer: ZMPC2012 (International Symposium on Zeolites and Microporous Crystals)
  • Place of Presentation: 広島
  • Year and Date: 2012-07-31
• [Presentation] Development of experiments integrated multi-scale, multi-physics computational methods based on ultra-accelerated quantum chemical molecular dynamics for nanoskeleton TiO2 synthesis for microgravity experiments (2012)
  • Author(s): Akira Miyamoto, Mari Onodera, Kotaro Okushi, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Sumio Kozawa, Hiroshi Fukui, Mark C. Williams, Masahiko Abe, and Naokiyo Koshikawa
  • Organizer: ZMPC2012 (International Symposium on Zeolites and Microporous Crystals)
  • Place of Presentation: 広島
  • Year and Date: 2012-07-29
• [Presentation] 固体型色素増感太陽電池のマルチレベルシミュレーション (2011)
  • Author(s): 畠山望,南雲亮,三浦隆治,鈴木愛,坪井秀行,高羽洋充,宮本明
  • Organizer: 電池討論会
  • Place of Presentation: 東京
  • Year and Date: 2011-08-20
• [Remarks] 1.2012年11月20日,文部科学省地域イノベーション戦略支援プログラム「次世代自動車宮城県エリア」の人材育成プログラム,Advanced Phase基礎において,地域企業の社会人を対象とした講義を行い、本研究に関連する成果の一部を紹介した.
• [Remarks] 2.本研究成果の一部を盛り込んだ太陽電池マルチレベルシミュレータDenDen-PVが,(株)菱化システムやペガサスソフト(株)などのソフト会社を通じ,市販ソフトウェアとして国内外の大学,企業などに提供されている.