Development of search technique for crystal polymorphism with conformational polymorphs
| Project/Area Number |
23655126
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Functional materials chemistry
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| Research Institution | Toyohashi University of Technology |
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Principal Investigator |
GOTO Hitoshi 豊橋技術科学大学, 大学院・工学研究科, 准教授 (60282042)
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| Project Period (FY) |
2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2011: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
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| Keywords | 液晶・結晶 / 結晶多形 / 結晶工学 / 複合材料・物性 / 分子性固体 / ハイパフォーマンスコンビュー / フォトニック結晶 / ハイパフォーマンスコンピューティング |
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| Research Abstract |
Although crystal polymorphism is one of the most important factors that determine an efficacy of medicine and physical property of functional materials, the prediction based only on chemical formula is still in outstanding problems yet. In this work, we have developed an efficient and exhaustive search technique for polymorphic crystal structures considering conformational polymorphism by combination of our original algorithms(conformational space search and crystal calculation). Blind test on the reproducibility of our method has been examined to a set of the known crystal structures, which are used in a competition of crystal structure prediction hosted by Cambridge Crystallographic Data Centre, and finally 67% of the target crystal structures can be reproduced correctly.
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Report
(2 results)
Research Products
(9 results)
