First-principle determination of landscape and the unifying concept for glass transition
| Project/Area Number |
15340139
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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 |
Biophysics/Chemical physics
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| Research Institution | KYUSHU UNIVERSITY |
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Principal Investigator |
ODAGAKI Takashi Kyushu University, Faculty of Sciences, Professor, 大学院・理学研究院, 教授 (90214147)
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| Co-Investigator(Kenkyū-buntansha) |
YOSHIMORI Akira Kyushu University, Faculty of Sciences, Associate Professor, 大学院・理学研究院, 助教授 (90260588)
MATSUI Jun Kyushu University, Faculty of Sciences, Research Associate, 大学院・理学研究院, 助手 (10274424)
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| Project Period (FY) |
2003 – 2005
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| Project Status |
Completed (Fiscal Year 2005)
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| Budget Amount *help |
¥14,900,000 (Direct Cost: ¥14,900,000)
Fiscal Year 2005: ¥5,200,000 (Direct Cost: ¥5,200,000)
Fiscal Year 2004: ¥5,400,000 (Direct Cost: ¥5,400,000)
Fiscal Year 2003: ¥4,300,000 (Direct Cost: ¥4,300,000)
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| Keywords | Glass transition / Free energy landscape / Density functional theory / String motion / Second order complex specific heat / Principal component analysis / Cooperatively rearranging region / Voronoi tessellation / 散逸系の境界摂動 / 粒子分散系 / AC比熱 / 低エネルギー励起 / ソリトンの共鳴透過 / 同時緩和領域 / インタラクティブMD法 / 比熱の冷却速度依存性 / 最密充填 / ラディカルテセレーション |
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| Research Abstract |
1.A unifying concept for understanding glass transition was found on the basis of the free energy landscape which plays the same role as the free energy in the Landau theory of phase transitions.
2.A novel method to calculate the free energy landscape was found using the density functional of the grand potential. Analyzing the free energy landscape obtained, we showed that the string motion is a common elementary process of the slow relaxation and that there are two kinds of the cooperatively rearranging regions.
3.The principal component analysis was utilized to calculate the free energy landscape from the molecular simulation data.
4.An interactive molecular dynamics simulation and a fast method to construct the Voronoi tessellation were developed. These methods were exploited to calculate the temperature dependence of the cooperatively rearranging region.
5.Using a microscopic theory we showed that the jump rate distribution obeys a power law function.
6.The temperature dependence of the specific heat of a model glass former was obtained within the frame work of the free energy landscape and it was shown that the cooling rate dependence of the glass transition can be explained by the landscape picture.
7.On the basis of the free energy landscape picture, the first and second order frequency-dependent (complex) specific heats were defined and their anomalous behavior was found around the glass transition point and the Vogel-Fulcher temperature.
8.Packing fraction of binary hard discs was obtained in the entire parameter space and it was found that the packing fraction has a minimum as a function of the ratio of radii.
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Report
(4 results)
Research Products
(34 results)
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[Book] 統計力学2003
Author(s)
小田垣 孝
Total Pages
229
Publisher
裳華房
Description
「研究成果報告書概要(和文)」より
Related Report
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