التفاصيل البيبلوغرافية
| العنوان: |
First-principle insights of initial hydration behavior affected by copper impurity in alite phase based on static and molecular dynamics calculations. |
| المؤلفون: |
Ding, Zhiheng1 (AUTHOR), Zhang, Yue1 (AUTHOR), Wang, Pan1 (AUTHOR), Wang, Muhan1 (AUTHOR), Xu, Qingqing2 (AUTHOR), Xin, Zhaorui1 (AUTHOR), Wang, Xinpeng1 (AUTHOR), Guan, Jing3 (AUTHOR), Hou, Dongshuai1 (AUTHOR) dshou@outlook.com |
| المصدر: |
Journal of Cleaner Production. Apr2023, Vol. 398, pN.PAG-N.PAG. 1p. |
| مصطلحات موضوعية: |
*MOLECULAR dynamics, *COPPER surfaces, *COPPER, *DENSITY functional theory, *CEMENT clinkers, *CHEMICAL bonds |
| مستخلص: |
Copper tailings have been used as a raw material for cement clinker production. The Cu element can enter into the cement phase and change its hydration behavior. In this study, the influence of Cu-doping on the structure and hydration characteristics of alite phase (tricalcium silicate, C 3 S) are disclosed by combining the density functional theory (DFT)-based static and molecular dynamics calculations. In the static simulation, local Oi atoms move closer to doped Cu atom with Cu–O distance of 1.84–1.93 Å and forms Cu-O i bonds, resulting the decrease of surface electrophilic reactivity. A single water molecule exhibits lower adsorption energies (0.92–2.12 eV) on the Cu-doped C 3 S surface than on the pure C 3 S surface (0.62–1.69 eV), as the chemical bonds of Ca-O W and H W -O S were weakened. Further ab-initial molecular dynamics (AIMD) simulations cover the shortcomings of static calculations and obtain new discoveries: (a) Cu-doping promotes hydroxylation of C 3 S surface and stabilizes fluctuation of dissociated proton. (b) Ca-O W bond concentration is raised after Cu-doping, whereas the constraint effect of the C 3 S surface on O W is weakened. (c) Cu-doping accelerates the diffusion of O i into water layer by ∼2 Å within 13 ps, facilitating the dissolution of clinker. These findings contribute in several ways to our understanding of the hydration properties of Cu-doping C 3 S and provide theoretical support for the sustainable and greener development of the construction industry. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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