Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first-principles calculations

Zhang，Yue1; Xin，Zhaorui1; Ding，Zhiheng1; Wang，Pan1; Wang，Muhan1; Wang，Xinpeng1; Xu，Qingqing2; Xu，Jing1; Li，Zhongjuan1; Guan，Jing3; Hou，Dongshuai1

2024-02-05

10.1002/qua.27338

International Journal of Quantum Chemistry   影响因子和分区

0020-7608

1097-461X

Although amino trimethylene phosphoric acid (ATMP) has been widely used as a retarder for Portland cement, its effect on cement hydration is poorly understood at the atomic level. In this study, we combine static calculation and ab initio molecular dynamics (AIMD) simulation to reveal the mechanism of the effect of ATMP on the initial stage of CS hydration from multiple perspectives, quantitatively analyze the structural reconstruction and charge migration at the ATMP/CS interface in the aqueous environment. By adsorbing on the surface of CS, ATMP occupies the adsorption site of water molecules. Compared with the pure CS surface, the addition of ATMP delays the hydroxylation of the CS surface and inhibits the formation of Ca-Ow bonds. This work gives new insights into understanding the hydration of CS with ATMP and offers new approach of designing new cement retarder at the molecular level.

AIMD amino trimethylene phosphoric acid hydration tricalcium silicate

SCI ; EI

英语

其他

CHEMISTRY

2-s2.0-85183694454

Scopus

1.Department of Civil Engineering,Qingdao University of Technology,Qingdao,China
2.Department of Ocean Science and Engineering,Southern University of Science and Technology,Shenzhen,China
3.School of Environmental and Municipal Engineering,Qingdao University of Technology,Qingdao,China

Zhang，Yue,Xin，Zhaorui,Ding，Zhiheng,et al. Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first-principles calculations[J]. International Journal of Quantum Chemistry,2024,124(3).

Zhang，Yue.,Xin，Zhaorui.,Ding，Zhiheng.,Wang，Pan.,Wang，Muhan.,...&Hou，Dongshuai.(2024).Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first-principles calculations.International Journal of Quantum Chemistry,124(3).

Zhang，Yue,et al."Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first-principles calculations".International Journal of Quantum Chemistry 124.3(2024).