التفاصيل البيبلوغرافية
| العنوان: |
Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first‐principles calculations |
| المؤلفون: |
Zhang, Yue, Xin, Zhaorui, Ding, Zhiheng, Wang, Pan, Wang, Muhan, Wang, Xinpeng, Xu, Qingqing, Xu, Jing, Li, Zhongjuan, Guan, Jing, Hou, Dongshuai |
| المساهمون: |
National Natural Science Foundation of China, Natural Science Foundation of Shandong Province, Department of Education of Shandong Province, Taishan Scholar Foundation of Shandong Province, National Key Research and Development Program of China |
| المصدر: |
International Journal of Quantum Chemistry ; volume 124, issue 3 ; ISSN 0020-7608 1097-461X |
| بيانات النشر: |
Wiley |
| سنة النشر: |
2024 |
| المجموعة: |
Wiley Online Library (Open Access Articles via Crossref) |
| الوصف: |
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 C 3 S hydration from multiple perspectives, quantitatively analyze the structural reconstruction and charge migration at the ATMP/C 3 S interface in the aqueous environment. By adsorbing on the surface of C 3 S, ATMP occupies the adsorption site of water molecules. Compared with the pure C 3 S surface, the addition of ATMP delays the hydroxylation of the C 3 S surface and inhibits the formation of Ca‐Ow bonds. This work gives new insights into understanding the hydration of C 3 S with ATMP and offers new approach of designing new cement retarder at the molecular level. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
English |
| DOI: |
10.1002/qua.27338 |
| الإتاحة: |
https://doi.org/10.1002/qua.27338Test |
| حقوق: |
http://onlinelibrary.wiley.com/termsAndConditions#vorTest |
| رقم الانضمام: |
edsbas.3C116B69 |
| قاعدة البيانات: |
BASE |
