First-principles approach to water adsorption properties of belite with dopants

R. Sakurada; Y. Hosokawa; Y. Kawazoe; R. Juneja; A. K. Singh

doi:10.14359/51722393

First-principles approach to water adsorption properties of belite with dopants

R. Sakurada, Y. Hosokawa, Y. Kawazoe, R. Juneja, A. K. Singh

Research output: Contribution to journal › Article › peer-review

Abstract

Belite-rich cement is beneficial to low-heat liberation, strength development at a later age, and reduction of environmental impact in clinkerization process. However, this cement has to compromise on the lower hydraulic activity at an early age. This study theoretically investigates the effect of additional incorporation of S and P atoms into Mg-doped beta-form belite (β-C₂S) on the improvement of water adsorption ability of Mg-doped β-C₂S having low hydraulic reactivity by first-principles calculations. The numerical simulation based on density functional theory shows that the additional co-doping of S and P into Mg-doped β-C₂S dramatically enhances the absolute value of initial water adsorption energies on β-C₂S surface two to four times as much as that of Mg-doped β-C₂S.

Original language	English
Pages (from-to)	25-32
Number of pages	8
Journal	ACI Materials Journal
Volume	117
Issue number	2
DOIs	https://doi.org/10.14359/51722393
State	Published - Apr 2020
Externally published	Yes

Funding

The first-principles calculations of belite were conducted using the supercomputing resource from the Institute for Materials Research and Cyber-science Center (High Performance Computing Infrastructure) of Tohoku University, and Materials Research Centre and Supercomputer Education and Research Centre of Indian Institute of Science. The research has been financially supported by Taiheiyo Cement Co., Ltd. and by grant-in-aid project of 2017 for scientific research of Japan Society for the Promotion of Science. The authors gratefully acknowledge the aforementioned institutions.

Funders	Funder number
Institute for Materials Research and Cyber-science Center
Taiheiyo Cement Co., Ltd.
Indian Institute of Science
Japan Society for the Promotion of Science

Keywords

Belite
Co-doping
First-principles study
Trace impurity
Water adsorption energy

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10.14359/51722393

Cite this

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abstract = "Belite-rich cement is beneficial to low-heat liberation, strength development at a later age, and reduction of environmental impact in clinkerization process. However, this cement has to compromise on the lower hydraulic activity at an early age. This study theoretically investigates the effect of additional incorporation of S and P atoms into Mg-doped beta-form belite (β-C2S) on the improvement of water adsorption ability of Mg-doped β-C2S having low hydraulic reactivity by first-principles calculations. The numerical simulation based on density functional theory shows that the additional co-doping of S and P into Mg-doped β-C2S dramatically enhances the absolute value of initial water adsorption energies on β-C2S surface two to four times as much as that of Mg-doped β-C2S.",

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AU - Sakurada, R.

AU - Hosokawa, Y.

AU - Kawazoe, Y.

AU - Juneja, R.

AU - Singh, A. K.

PY - 2020/4

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AB - Belite-rich cement is beneficial to low-heat liberation, strength development at a later age, and reduction of environmental impact in clinkerization process. However, this cement has to compromise on the lower hydraulic activity at an early age. This study theoretically investigates the effect of additional incorporation of S and P atoms into Mg-doped beta-form belite (β-C2S) on the improvement of water adsorption ability of Mg-doped β-C2S having low hydraulic reactivity by first-principles calculations. The numerical simulation based on density functional theory shows that the additional co-doping of S and P into Mg-doped β-C2S dramatically enhances the absolute value of initial water adsorption energies on β-C2S surface two to four times as much as that of Mg-doped β-C2S.

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KW - First-principles study

KW - Trace impurity

KW - Water adsorption energy

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First-principles approach to water adsorption properties of belite with dopants

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