水化硅酸钙层间水吸附规律及其对分子结构的影响

doi:10.11896/cldb.19080033

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Abstract Calcium silicate hydrate (C-S-H) is the main component of cement hydration products, and interlayer water has a significant impact on the physicochemical properties of C-S-H. Molecular dynamics method was employed to simulate the adsorption process of water molecules by C-S-H, and the adsorption isotherms of C-S-H on water molecules with multiple temperatures in the range of 280—320 K were obtained, and it could be found that the maximum adsorption amount of each temperature did not change much, but the adsorption capacity of C-S-H for water molecules decreased with increasing temperature. Furthermore, an adsorption equation at the temperature of 280—320 K was proposed. The structural characteristics of the C-S-H unit cell with different water coverage ratios between layers showed that the C-S-H structure stratification was more obvious as the interlayer water content increased. When the different coverage ratios of interlayer water were reached, the positions of the adsorbed water were different, resulting in a different volume increase rate of C-S-H. The volume of C-S-H increased due to the adsorption of water, and the density decreased, but the original atomic structure in C-S-H were more compact.

Key words： C-S-H molecular dynamics adsorption equation structural properties

Published: 24 July 2020

CLC number:

TU525

Fund:This work was financially supported by the National Natural Science Foundation of China (51379178) and National Key R & D Plan of China (2017YFC405101-2).

About author:: Taotao Tong, master candidate of Northwest A&F University. His research interests focus on theoretical and applied research on the influence of humidity on concrete performance.
Zongli Li, professor of Northwest A&F University, Ph.D. Tutor, obtained his Ph.D. degree in hydraulic structure from Hohai University in 2005. He has published more than 80 journal papers, including more than 30 articles in SCI and EI. His team’s research interests are hydraulic fracturing of materials such as rock mass concrete, effects of humidity and defects on concrete mechanics and hydraulic properties. He has presided over 2 projects of the National Natural Science Foundation of China, and 1 projects of the National Key R&D Plan of China, and participated in many projects such as the National Natural Science Foundation of China, the Ministry of Education Key Research Fund and so on. He has trained 2 doctoral students and more than 40 master students.

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Cite this article:

TONG Taotao,LI Zongli,DU Xiangqin, et al. Adsorption Law of Interlayer Water of Calcium Silicate Hydrate and Its Effect on the Molecular Structure[J]. Materials Reports, 2020, 34(16): 16049-16054.

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http://www.mater-rep.com/EN/10.11896/cldb.19080033 OR http://www.mater-rep.com/EN/Y2020/V34/I16/16049

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