Theoretical prediction of hydraulic activity of beta-form belite doped with trace elements
| Project/Area Number |
15K04631
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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 |
Nanomaterials engineering
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| Research Institution | Akita National College of Technology |
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Principal Investigator |
SAKURADA RYOJI 秋田工業高等専門学校, その他部局等, 教授 (60290699)
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| Co-Investigator(Kenkyū-buntansha) |
川添 良幸 東北大学, 未来科学技術共同研究センター, 教授 (30091672)
鵜澤 正美 日本大学, 生産工学部, 教授 (80571299)
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| Co-Investigator(Renkei-kenkyūsha) |
HOSOKAWA Yoshifumi 太平洋セメント㈱, 中央研究所, 主席研究員
Abhishek Kumar Singh Indian Institute of Science, Materials Research Centre, Associate Professor
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2017: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2016: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2015: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
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| Keywords | ビーライト / 微量成分 / 水和活性 / 第一原理計算 / 密度汎関数法 / ナノマイクロ構造解析 / セメントクリンカー |
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| Outline of Final Research Achievements |
This work reports the theoretical analyses of initial water adsorption ability of beta-form belite (β-C2S) doped with trace elements. The dependence of trace element on the water molecule adsorption energy on belite surface was analyzed using supercomputer by first-principles calculations based on quantum mechanics. The surface of β-C2S in monoclinic structure was constructed from the 2x1x2 slab composing of two β-C2S layers with a vacuum thickness of 12 angstrom above the slab.
The water adsorption ability of β-C2S surface, where a water molecule adheres onto Ca, is improved by doping alkaline earth metals of Ba or Sr as compared with pristine β-C2S. The Ba-doped structure having lowest adsorption energy leads to enhance the water adsorption ability of β-C2S. Moreover, the incorporation of additional SO3 and P2O5 into the belite doped with Mg, where P2O5 substitutes for SiO4, enables the hydraulic activity of the Mg-doped β-C2S having less improvement of hydraulic activity.
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Report
(4 results)
Research Products
(16 results)
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[Presentation] Adsorption Property of Water Molecule on Belite Surface2016
Author(s)
Ryoji Sakurada, Masami Uzawa, Yoshifumi Hosokawa, Yoshiyuki Kawazoe, Aaditya Manjanath, and Abhishek Kumar Singh
Organizer
The 11th General Meeting of Asian Consortium on Computational Materials Science-Virtual Organization
Place of Presentation
東北大学片平キャンパスさくらホール
Year and Date
2016-12-19
Related Report
Int'l Joint Research
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