Development of molecular dynamics simulation technique for net-charge systems: Toward application to organic thermoelectric materials
| Project/Area Number |
16H06071
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| Research Category |
Grant-in-Aid for Young Scientists (A)
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| Allocation Type | Single-year Grants |
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| Research Field |
Thermal engineering
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| Research Institution | National Institute of Advanced Industrial Science and Technology |
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Principal Investigator |
Takahashi Kazuaki 国立研究開発法人産業技術総合研究所, 材料・化学領域, 研究員 (60645208)
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| Project Period (FY) |
2016-04-01 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| Budget Amount *help |
¥24,180,000 (Direct Cost: ¥18,600,000、Indirect Cost: ¥5,580,000)
Fiscal Year 2019: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2018: ¥7,670,000 (Direct Cost: ¥5,900,000、Indirect Cost: ¥1,770,000)
Fiscal Year 2017: ¥7,930,000 (Direct Cost: ¥6,100,000、Indirect Cost: ¥1,830,000)
Fiscal Year 2016: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
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| Keywords | 高分子電解質 / 物理化学 / 計算科学 / 高分子物理学 / 分子動力学 / 計算化学 / 高分子物理 / 熱工学 / ナノマイクロ熱工学 |
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| Outline of Final Research Achievements |
Functions of most of organic thermoelectronic materials (OTMs) are highly dependent on the pH of their solutions. When considering constant pH conditions of these materials, the molecular systems have to permit a net-charge. This fact becomes a fatal problem on molecular simulations using conventional intermolecular interaction calculation methods that based on a charge neutrality. To solve the problem, we developed a novel intermolecular interaction calculation method which is able to use on net-charge systems.
Physical properties of OTMs are basically polymeric properties that require long-time scale observations on large-scale molecular systems. This fact indicates the difficulty to estimate physical properties of OTMs from only atomistic molecular dynamics simulations. To resolve the difficulty, we developed a multi-scale molecular dynamics simulation scheme combining atomistic and coarse-grained molecular dynamics simulations of polymers.
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| Academic Significance and Societal Importance of the Research Achievements |
帯電系における高速・精密なMD法の完成はMD法全体の適用範囲の大幅な拡張を意味しており、その用途は高分子電解質に留まらない。電気二重層、対イオン凝縮、イオン拡散・伝導、電極・コロイド・生体膜界面など、数多くの魅力的な問題に対する多大な貢献が期待できる。またこれらへの貢献により、有機熱電変換素子、固体高分子形燃料電池、電気二重層コンデンサ、分子アクチュエータ、イオン交換膜など、様々な革新デバイスの創生・設計に役立つと期待できる。
原子レベルMD法と粗視化MD法の相互接続は、粗視化の弱点である定量性の喪失を合理的に補うことができるため、粗視化MD法の高精度化に対して多大な貢献が期待できる。
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Report
(5 results)
Research Products
(14 results)
