Entropy calculations by thermodynamic approach using symplectic molecular dynamics simultaions
| Project/Area Number |
23540458
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Toho University |
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Principal Investigator |
AOKI Keiko M. 東邦大学, 理学部, 訪問研究員 (90252163)
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| Co-Investigator(Kenkyū-buntansha) |
OHNISHI Shuhei 東邦大学, 理学部訪問, 教授 (50459822)
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| Project Period (FY) |
2011 – 2013
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000)
Fiscal Year 2013: ¥390,000 (Direct Cost: ¥300,000、Indirect Cost: ¥90,000)
Fiscal Year 2012: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2011: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
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| Keywords | 物性基礎論 / 計算機シミュレーション / 分子動力学法 / シンプレクティック解法 / ソフトマター / 液晶 / ヘキサティック・スメクティックB / 熱力学的手法 / エントロピー / 自由エネルギー位相空間 / 液晶相 / 分子動力学 / ホッピング輸送 |
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| Research Abstract |
Phase sequence of crystal-hexatic smectic B(HexB) liquid crystal-smectic A liquid crystal has been investigated by symplectic molecular dynamics integrator designed for soft matter. Not only the thermodynamic equlibrium phase, but also multiple metastable states have been observed. Entropy and other thermodynamic quantities were calculated by the newly proposed thermodynamic approach which precisely measure the heat production/absorption of the simulated system.
Multiple time sequences where the system spontaneously fluctuate among the metastable HexB states has been observed and analyized. By combining network theory analysis and calculation of thermodynamic quantities, it has been revealed how the HexB metastable states are connected and distributed topologically in the free energy phase space.
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Report
(4 results)
Research Products
(13 results)
