ePrints@IIScePrints@IISc Home | About | Browse | Latest Additions | Advanced Search | Contact | Help

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

Sakurada, R and Hosokawa, Y and Kawazoe, Y and Juneja, R and Singh, AK (2020) First-principles approach to water adsorption properties of belite with dopants. In: ACI Materials Journal, 117 (2). pp. 25-32.

Full text not available from this repository.
Official URL: https://doi.org/10.14359/51722393


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. The contribution of S and P to reactivation is theoretically proved in PDOS analyses, and the calculation results corroborate with the strength development properties of cement paste containing the synthesized Mg-doped β-C2S with SO3 and P2O5 © 2020 American Concrete Institute. All rights reserved.

Item Type: Journal Article
Publication: ACI Materials Journal
Publisher: American Concrete Institute
Additional Information: Copyright for this article belongs to the American Concrete Institute.
Keywords: Adsorption; Calculations; Cements; Environmental impact; Magnesium compounds; Strength of materials, Belite-rich cements; Calculation results; First-principles approaches; First-principles calculation; Hydraulic activity; Hydraulic reactivity; Strength development; Water adsorption, Density functional theory
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 22 Sep 2021 09:59
Last Modified: 22 Sep 2021 09:59
URI: http://eprints.iisc.ac.in/id/eprint/65426

Actions (login required)

View Item View Item