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1-4-1 Construction of Three-Dimensional Molecular Aggregation Model of Coal
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- HATA Yuki
- Nippon Steel corporation
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- MATSUZAKI Yoichi
- Nippon Steel corporation
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- MORIMOTO Masato
- National Institute of Advanced Industrial Science and Technology
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- TAKANOHASHI Toshimasa
- National Institute of Advanced Industrial Science and Technology
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- TAKAHASHI Takafumi
- Nippon Steel corporation
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- KANEHASHI Koji
- Nippon Steel corporation
Bibliographic Information
- Other Title
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- 1-4-1 石炭の分子構造モデル構築
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Description
<p>We constructed three-dimensional molecular aggregation models of coals to clarify the mechanism of thermal relaxation behavior of coal. First, average molecular structures of four fractions were determined, which were obtained by solvent extraction with magic solvent (mixed solvent of CS2/NMP), acetone, and pyridine. Then, by molecular dynamics simulation, the three-dimensional molecular aggregation models were constructed, and their densities at various temperatures were calculated. The models were valid enough to describe the difference between glass transition temperatures of coals, and enabled us to analyze the variation of molecular interaction forces at arbitrary temperatures.</p>
Journal
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- Proceedings of the Annual Conference of The Japan Institute of Energy
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Proceedings of the Annual Conference of The Japan Institute of Energy 28 (0), 22-23, 2019-07-31
The Japan Institute of Energy
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Details 詳細情報について
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- CRID
- 1390282763132197760
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- NII Article ID
- 130007685845
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- ISSN
- 24238325
- 24238317
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- Text Lang
- ja
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- Data Source
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- JaLC
- CiNii Articles
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- Abstract License Flag
- Disallowed
